# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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 
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data_3
_database_code_depnum_ccdc_archive 'CCDC 1540539'
_audit_update_record             
;
2017-03-27 deposited with the CCDC.
2017-04-25 downloaded from the CCDC.
;
_audit_creation_date             2017-03-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.02 svn.r3394 for OlexSys, GUI svn.r5324)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C60 H48 Co4 N5 O13, C4 H10 O'
_chemical_formula_sum            'C64 H58 Co4 N5 O14'
_chemical_formula_weight         1356.87
_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'
Co Co 0.3494 0.9721 '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                   13.7817(7)
_cell_length_b                   13.8132(7)
_cell_length_c                   17.7104(9)
_cell_angle_alpha                75.742(2)
_cell_angle_beta                 75.384(2)
_cell_angle_gamma                66.637(2)
_cell_volume                     2954.1(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9018
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      32.67
_cell_measurement_theta_min      2.49
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.176
_exptl_absorpt_correction_T_max  0.7466
_exptl_absorpt_correction_T_min  0.6881
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0861 before and 0.0442 after correction. The Ratio of minimum to maximum transmission is 0.9216. The λ/2 correction factor is 0.00150.'
_exptl_crystal_colour            violet
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.525
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1394
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   0.7466
_exptl_transmission_factor_min   0.6881
_diffrn_reflns_av_R_equivalents  0.0489
_diffrn_reflns_av_unetI/netI     0.0335
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            113132
_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         30.508
_diffrn_reflns_theta_min         2.410
_diffrn_ambient_temperature      100.03
_diffrn_detector_area_resol_mean 10.24
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 VENTURE Kappa Duo PHOTON 100 CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'I\mS HB micro-focus sealed tube'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                14269
_reflns_number_total             18006
_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       ?
_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  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         1.842
_refine_diff_density_min         -1.463
_refine_diff_density_rms         0.125
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     765
_refine_ls_number_reflns         18006
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0641
_refine_ls_R_factor_gt           0.0448
_refine_ls_restrained_S_all      1.055
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0745P)²+3.1992P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1263
_refine_ls_wR_factor_ref         0.1376
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C63(H63A,H63B), C61(H61A,H61B)
2.b Aromatic/amide H refined with riding coordinates:
 C11(H11), C42(H42), C32(H32), C27(H27), C25(H25), C13(H13), C18(H18), C9(H9),
 C39(H39), C40(H40), C35(H35), C30(H30), C28(H28), C41(H41), C33(H33), C46(H46),
  C34(H34), C17(H17), C15(H15), C22(H22), C24(H24), C47(H47), C23(H23),
 C60(H60), C44(H44), C56(H56), C16(H16), C29(H29), C45(H45), C59(H59), C6(H6),
 C3(H3), C57(H57), C4(H4), C58(H58), C5(H5)
2.c Idealised Me refined as rotating group:
 C51(H51A,H51B,H51C), C49(H49A,H49B,H49C), C53(H53A,H53B,H53C), C55(H55A,H55B,
 H55C), C64(H64A,H64B,H64C), C62(H62A,H62B,H62C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.90277(2) 0.71932(2) 0.29369(2) 0.01402(6) Uani 1 1 d . . . . .
Co3 Co 0.87961(2) 0.62003(2) 0.15416(2) 0.01616(7) Uani 1 1 d . . . . .
Co2 Co 0.71024(2) 0.60074(2) 0.35291(2) 0.01681(7) Uani 1 1 d . . . . .
Co4 Co 0.70904(3) 0.48275(3) 0.20478(2) 0.02170(8) Uani 1 1 d . . . . .
O1 O 0.85039(11) 0.75914(11) 0.19042(9) 0.0142(3) Uani 1 1 d . . . . .
O2 O 0.76592(12) 0.70900(11) 0.36584(9) 0.0147(3) Uani 1 1 d . . . . .
O5 O 0.55370(13) 0.63418(14) 0.34700(11) 0.0241(3) Uani 1 1 d . . . . .
O13 O 1.07115(13) 0.64712(14) 0.25142(10) 0.0234(3) Uani 1 1 d . . . . .
O6 O 0.78590(15) 0.68420(15) 0.06755(11) 0.0261(4) Uani 1 1 d . . . . .
O11 O 0.96259(14) 0.47479(14) 0.12241(11) 0.0249(4) Uani 1 1 d . . . . .
O10 O 0.86009(15) 0.37388(15) 0.17008(11) 0.0278(4) Uani 1 1 d . . . . .
O9 O 0.76834(15) 0.44192(14) 0.39241(12) 0.0291(4) Uani 1 1 d . . . . .
O7 O 0.69825(16) 0.57083(16) 0.09064(11) 0.0296(4) Uani 1 1 d . . . . .
O4 O 0.55006(15) 0.58077(15) 0.23811(12) 0.0287(4) Uani 1 1 d . . . . .
O8 O 0.71225(15) 0.37848(15) 0.31356(11) 0.0274(4) Uani 1 1 d . . . . .
O12 O 0.97247(15) 0.55030(14) 0.26342(10) 0.0257(3) Uani 1 1 d . . . . .
O3 O 0.75343(18) 0.59669(19) 0.23582(12) 0.0374(5) Uani 1 1 d . . . . .
N1 N 1.00520(15) 0.67507(15) 0.08059(11) 0.0180(3) Uani 1 1 d . . . . .
N2 N 0.90915(14) 0.87399(14) 0.25592(11) 0.0172(3) Uani 1 1 d . . . . .
N4 N 0.65277(16) 0.61430(17) 0.47444(12) 0.0225(4) Uani 1 1 d . . . . .
N3 N 0.94297(15) 0.68757(15) 0.40747(11) 0.0183(3) Uani 1 1 d . . . . .
N5 N 0.63358(16) 0.38991(16) 0.17307(12) 0.0214(4) Uani 1 1 d . . . . .
C20 C 0.88640(16) 0.83430(16) 0.13548(12) 0.0152(4) Uani 1 1 d . . . . .
C21 C 0.99716(17) 0.77173(17) 0.08978(12) 0.0171(4) Uani 1 1 d . . . . .
C10 C 0.60619(16) 0.90790(16) 0.32520(13) 0.0170(4) Uani 1 1 d . . . . .
C12 C 0.63561(17) 0.91039(17) 0.18331(13) 0.0182(4) Uani 1 1 d . . . . .
C31 C 0.63876(17) 0.93183(17) 0.39064(13) 0.0175(4) Uani 1 1 d . . . . .
C11 C 0.65917(17) 0.93013(17) 0.24867(13) 0.0176(4) Uani 1 1 d . . . . .
H11 H 0.7132 0.9598 0.2408 0.021 Uiso 1 1 calc R . . . .
C38 C 0.86174(17) 0.68367(16) 0.46780(13) 0.0176(4) Uani 1 1 d . . . . .
C36 C 0.70820(17) 0.85633(17) 0.44128(13) 0.0177(4) Uani 1 1 d . . . . .
C26 C 0.90064(16) 0.91055(16) 0.17937(13) 0.0168(4) Uani 1 1 d . . . . .
C50 C 0.94689(19) 0.38782(19) 0.13749(13) 0.0212(4) Uani 1 1 d . . . . .
C19 C 0.80635(17) 0.90117(17) 0.07792(13) 0.0178(4) Uani 1 1 d . . . . .
C37 C 0.75101(17) 0.73426(16) 0.44111(12) 0.0164(4) Uani 1 1 d . . . . .
C43 C 0.67173(17) 0.68715(18) 0.49972(13) 0.0193(4) Uani 1 1 d . . . . .
C42 C 1.04321(19) 0.65162(19) 0.42273(14) 0.0229(4) Uani 1 1 d . . . . .
H42 H 1.1000 0.6553 0.3799 0.027 Uiso 1 1 calc R . . . .
C32 C 0.59978(19) 1.03970(18) 0.39802(15) 0.0232(4) Uani 1 1 d . . . . .
H32 H 0.5534 1.0904 0.3636 0.028 Uiso 1 1 calc R . . . .
C48 C 0.72153(19) 0.65069(19) 0.05286(14) 0.0230(4) Uani 1 1 d . . . . .
C27 C 0.90031(18) 1.01292(18) 0.14370(15) 0.0216(4) Uani 1 1 d . . . . .
H27 H 0.8967 1.0369 0.0890 0.026 Uiso 1 1 calc R . . . .
C25 C 1.09601(18) 0.61393(19) 0.04049(13) 0.0220(4) Uani 1 1 d . . . . .
H25 H 1.1001 0.5465 0.0331 0.026 Uiso 1 1 calc R . . . .
C13 C 0.54982(17) 0.87513(18) 0.19574(14) 0.0207(4) Uani 1 1 d . . . . .
H13 H 0.5319 0.8611 0.1522 0.025 Uiso 1 1 calc R . . . .
C18 C 0.84736(19) 0.93132(19) -0.00128(14) 0.0225(4) Uani 1 1 d . . . . .
H18 H 0.9230 0.9096 -0.0178 0.027 Uiso 1 1 calc R . . . .
C14 C 0.69351(18) 0.93397(18) 0.10138(13) 0.0193(4) Uani 1 1 d . . . . .
C9 C 0.52000(17) 0.87400(18) 0.33629(14) 0.0207(4) Uani 1 1 d . . . . .
H9 H 0.4818 0.8604 0.3880 0.025 Uiso 1 1 calc R . . . .
C39 C 0.8813(2) 0.63867(19) 0.54449(14) 0.0240(4) Uani 1 1 d . . . . .
H39 H 0.8240 0.6330 0.5862 0.029 Uiso 1 1 calc R . . . .
C40 C 0.9851(2) 0.6022(2) 0.55966(16) 0.0282(5) Uani 1 1 d . . . . .
H40 H 0.9992 0.5726 0.6119 0.034 Uiso 1 1 calc R . . . .
C35 C 0.7353(2) 0.89427(19) 0.49685(14) 0.0232(4) Uani 1 1 d . . . . .
H35 H 0.7826 0.8448 0.5311 0.028 Uiso 1 1 calc R . . . .
C52 C 0.7450(2) 0.3715(2) 0.37476(16) 0.0262(5) Uani 1 1 d . . . . .
C54 C 1.06391(19) 0.56142(19) 0.24574(14) 0.0226(4) Uani 1 1 d . . . . .
C1 C 0.51141(19) 0.63924(19) 0.29009(15) 0.0229(4) Uani 1 1 d . . . . .
C30 C 0.91371(18) 0.93846(19) 0.29975(15) 0.0224(4) Uani 1 1 d . . . . .
H30 H 0.9193 0.9122 0.3539 0.027 Uiso 1 1 calc R . . . .
C28 C 0.90528(19) 1.07887(18) 0.18913(17) 0.0260(5) Uani 1 1 d . . . . .
H28 H 0.9050 1.1487 0.1660 0.031 Uiso 1 1 calc R . . . .
C41 C 1.0674(2) 0.6095(2) 0.49801(15) 0.0262(5) Uani 1 1 d . . . . .
H41 H 1.1389 0.5861 0.5070 0.031 Uiso 1 1 calc R . . . .
C33 C 0.6265(2) 1.07524(19) 0.45401(16) 0.0270(5) Uani 1 1 d . . . . .
H33 H 0.5981 1.1489 0.4583 0.032 Uiso 1 1 calc R . . . .
C8 C 0.49001(17) 0.86016(18) 0.27142(14) 0.0203(4) Uani 1 1 d . . . . .
C46 C 0.5397(2) 0.5866(2) 0.59838(16) 0.0319(6) Uani 1 1 d . . . . .
H46 H 0.4945 0.5501 0.6314 0.038 Uiso 1 1 calc R . . . .
C34 C 0.6948(2) 1.0020(2) 0.50321(16) 0.0269(5) Uani 1 1 d . . . . .
H34 H 0.7143 1.0251 0.5416 0.032 Uiso 1 1 calc R . . . .
C17 C 0.7812(2) 0.9921(2) -0.05678(15) 0.0297(5) Uani 1 1 d . . . . .
H17 H 0.8116 1.0115 -0.1100 0.036 Uiso 1 1 calc R . . . .
C15 C 0.6289(2) 0.9942(2) 0.04410(15) 0.0262(5) Uani 1 1 d . . . . .
H15 H 0.5532 1.0156 0.0594 0.031 Uiso 1 1 calc R . . . .
C22 C 1.08344(18) 0.80710(19) 0.06157(14) 0.0226(4) Uani 1 1 d . . . . .
H22 H 1.0777 0.8747 0.0699 0.027 Uiso 1 1 calc R . . . .
C24 C 1.18421(19) 0.6447(2) 0.00935(15) 0.0257(5) Uani 1 1 d . . . . .
H24 H 1.2473 0.5999 -0.0194 0.031 Uiso 1 1 calc R . . . .
C47 C 0.5885(2) 0.5644(2) 0.52346(16) 0.0307(5) Uani 1 1 d . . . . .
H47 H 0.5764 0.5115 0.5055 0.037 Uiso 1 1 calc R . . . .
C23 C 1.17812(19) 0.7421(2) 0.02110(16) 0.0271(5) Uani 1 1 d . . . . .
H23 H 1.2379 0.7646 0.0018 0.033 Uiso 1 1 calc R . . . .
C7 C 0.39347(18) 0.8311(2) 0.27970(15) 0.0239(4) Uani 1 1 d . . . . .
C60 C 0.6646(2) 0.2841(2) 0.19555(16) 0.0250(5) Uani 1 1 d . . . . .
H60 H 0.7173 0.2500 0.2288 0.030 Uiso 1 1 calc R . . . .
C44 C 0.6236(2) 0.7154(2) 0.57451(15) 0.0291(5) Uani 1 1 d . . . . .
H44 H 0.6358 0.7694 0.5910 0.035 Uiso 1 1 calc R . . . .
C56 C 0.5573(2) 0.4375(2) 0.12794(17) 0.0295(5) Uani 1 1 d . . . . .
H56 H 0.5336 0.5130 0.1129 0.035 Uiso 1 1 calc R . . . .
C16 C 0.6714(2) 1.0239(2) -0.03413(16) 0.0316(5) Uani 1 1 d . . . . .
H16 H 0.6254 1.0655 -0.0714 0.038 Uiso 1 1 calc R . . . .
C2 C 0.40377(19) 0.7258(2) 0.28354(15) 0.0250(5) Uani 1 1 d . . . . .
C29 C 0.91059(19) 1.04190(19) 0.26871(17) 0.0259(5) Uani 1 1 d . . . . .
H29 H 0.9121 1.0865 0.3013 0.031 Uiso 1 1 calc R . . . .
C45 C 0.5579(2) 0.6630(2) 0.62423(16) 0.0336(6) Uani 1 1 d . . . . .
H45 H 0.5256 0.6797 0.6758 0.040 Uiso 1 1 calc R . . . .
C51 C 1.0426(2) 0.2922(2) 0.11325(19) 0.0355(6) Uani 1 1 d . . . . .
H51A H 1.0721 0.3085 0.0572 0.053 Uiso 1 1 calc GR . . . .
H51B H 1.0203 0.2307 0.1216 0.053 Uiso 1 1 calc GR . . . .
H51C H 1.0976 0.2752 0.1452 0.053 Uiso 1 1 calc GR . . . .
C49 C 0.6667(3) 0.7127(3) -0.01777(19) 0.0413(7) Uani 1 1 d . . . . .
H49A H 0.6827 0.7784 -0.0376 0.062 Uiso 1 1 calc GR . . . .
H49B H 0.5889 0.7309 -0.0017 0.062 Uiso 1 1 calc GR . . . .
H49C H 0.6930 0.6688 -0.0596 0.062 Uiso 1 1 calc GR . . . .
C59 C 0.6228(2) 0.2220(2) 0.1721(2) 0.0355(6) Uani 1 1 d . . . . .
H59 H 0.6468 0.1468 0.1887 0.043 Uiso 1 1 calc R . . . .
C6 C 0.2935(2) 0.9114(2) 0.2754(2) 0.0373(6) Uani 1 1 d . . . . .
H6 H 0.2850 0.9835 0.2738 0.045 Uiso 1 1 calc R . . . .
C3 C 0.3159(2) 0.7023(3) 0.27828(18) 0.0355(6) Uani 1 1 d . . . . .
H3 H 0.3242 0.6306 0.2783 0.043 Uiso 1 1 calc R . . . .
C57 C 0.5119(3) 0.3815(3) 0.1024(2) 0.0431(7) Uani 1 1 d . . . . .
H57 H 0.4581 0.4177 0.0703 0.052 Uiso 1 1 calc R . . . .
C53 C 0.7538(3) 0.2717(2) 0.4368(2) 0.0459(8) Uani 1 1 d . . . . .
H53A H 0.8174 0.2518 0.4606 0.069 Uiso 1 1 calc GR . . . .
H53B H 0.7601 0.2131 0.4119 0.069 Uiso 1 1 calc GR . . . .
H53C H 0.6896 0.2861 0.4780 0.069 Uiso 1 1 calc GR . . . .
C4 C 0.2169(2) 0.7833(3) 0.27302(19) 0.0395(7) Uani 1 1 d . . . . .
H4 H 0.1574 0.7674 0.2693 0.047 Uiso 1 1 calc R . . . .
C55 C 1.1619(3) 0.4709(3) 0.21936(19) 0.0420(7) Uani 1 1 d . . . . .
H55A H 1.2213 0.4969 0.1956 0.063 Uiso 1 1 calc GR . . . .
H55B H 1.1473 0.4416 0.1802 0.063 Uiso 1 1 calc GR . . . .
H55C H 1.1814 0.4149 0.2650 0.063 Uiso 1 1 calc GR . . . .
C58 C 0.5459(3) 0.2713(3) 0.1244(2) 0.0477(9) Uani 1 1 d . . . . .
H58 H 0.5167 0.2306 0.1069 0.057 Uiso 1 1 calc R . . . .
C5 C 0.2056(2) 0.8864(3) 0.2732(2) 0.0437(7) Uani 1 1 d . . . . .
H5 H 0.1372 0.9416 0.2719 0.052 Uiso 1 1 calc R . . . .
O14 O 1.1881(4) 0.1566(4) 0.3289(3) 0.1201(16) Uiso 1 1 d . . . . .
C64 C 1.3526(7) 0.1725(7) 0.2505(5) 0.133(3) Uiso 1 1 d . . . . .
H64A H 1.3886 0.1800 0.1952 0.199 Uiso 1 1 calc GR . . . .
H64B H 1.3886 0.1007 0.2781 0.199 Uiso 1 1 calc GR . . . .
H64C H 1.3559 0.2261 0.2762 0.199 Uiso 1 1 calc GR . . . .
C62 C 1.0427(8) 0.0939(8) 0.4169(6) 0.163(4) Uiso 1 1 d . . . . .
H62A H 0.9836 0.0741 0.4128 0.244 Uiso 1 1 calc GR . . . .
H62B H 1.0213 0.1321 0.4617 0.244 Uiso 1 1 calc GR . . . .
H62C H 1.1059 0.0291 0.4251 0.244 Uiso 1 1 calc GR . . . .
C63 C 1.2303(8) 0.1897(8) 0.2536(6) 0.146(3) Uiso 1 1 d . . . . .
H63A H 1.1895 0.2662 0.2368 0.176 Uiso 1 1 calc R . . . .
H63B H 1.2258 0.1481 0.2172 0.176 Uiso 1 1 calc R . . . .
C61 C 1.0706(8) 0.1676(8) 0.3390(6) 0.144(3) Uiso 1 1 d . . . . .
H61A H 1.0595 0.1465 0.2932 0.172 Uiso 1 1 calc R . . . .
H61B H 1.0231 0.2429 0.3417 0.172 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O1 2.0061(15) . ?
Co1 O2 2.0291(14) . ?
Co1 O13 2.1437(17) . ?
Co1 O12 2.2889(18) . ?
Co1 N2 2.1059(18) . ?
Co1 N3 2.1201(19) . ?
Co3 O1 2.0325(14) . ?
Co3 O6 2.0564(18) . ?
Co3 O11 2.0150(17) . ?
Co3 O12 2.3800(19) . ?
Co3 O3 2.0410(17) . ?
Co3 N1 2.1653(18) . ?
Co2 O2 2.0113(14) . ?
Co2 O5 2.0441(17) . ?
Co2 O9 2.0191(17) . ?
Co2 O3 2.0162(19) . ?
Co2 N4 2.125(2) . ?
Co4 O10 2.0735(19) . ?
Co4 O7 2.0942(19) . ?
Co4 O4 2.0905(19) . ?
Co4 O8 2.1008(19) . ?
Co4 O3 2.1244(18) . ?
Co4 N5 2.1792(19) . ?
O1 C20 1.392(2) . ?
O2 C37 1.405(2) . ?
O5 C1 1.261(3) . ?
O13 C54 1.256(3) . ?
O6 C48 1.253(3) . ?
O11 C50 1.257(3) . ?
O10 C50 1.257(3) . ?
O9 C52 1.263(3) . ?
O7 C48 1.255(3) . ?
O4 C1 1.249(3) . ?
O8 C52 1.244(3) . ?
O12 C54 1.281(3) . ?
N1 C21 1.342(3) . ?
N1 C25 1.339(3) . ?
N2 C26 1.343(3) . ?
N2 C30 1.345(3) . ?
N4 C43 1.331(3) . ?
N4 C47 1.347(3) . ?
N3 C38 1.347(3) . ?
N3 C42 1.344(3) . ?
N5 C60 1.335(3) . ?
N5 C56 1.339(3) . ?
C20 C21 1.551(3) . ?
C20 C26 1.548(3) . ?
C20 C19 1.551(3) . ?
C21 C22 1.394(3) . ?
C10 C31 1.491(3) . ?
C10 C11 1.392(3) . ?
C10 C9 1.395(3) . ?
C12 C11 1.391(3) . ?
C12 C13 1.399(3) . ?
C12 C14 1.496(3) . ?
C31 C36 1.410(3) . ?
C31 C32 1.397(3) . ?
C11 H11 0.9500 . ?
C38 C37 1.548(3) . ?
C38 C39 1.393(3) . ?
C36 C37 1.551(3) . ?
C36 C35 1.406(3) . ?
C26 C27 1.398(3) . ?
C50 C51 1.511(4) . ?
C19 C18 1.400(3) . ?
C19 C14 1.416(3) . ?
C37 C43 1.534(3) . ?
C43 C44 1.397(3) . ?
C42 H42 0.9500 . ?
C42 C41 1.384(3) . ?
C32 H32 0.9500 . ?
C32 C33 1.388(3) . ?
C48 C49 1.518(4) . ?
C27 H27 0.9500 . ?
C27 C28 1.386(3) . ?
C25 H25 0.9500 . ?
C25 C24 1.385(3) . ?
C13 H13 0.9500 . ?
C13 C8 1.400(3) . ?
C18 H18 0.9500 . ?
C18 C17 1.394(3) . ?
C14 C15 1.402(3) . ?
C9 H9 0.9500 . ?
C9 C8 1.392(3) . ?
C39 H39 0.9500 . ?
C39 C40 1.388(4) . ?
C40 H40 0.9500 . ?
C40 C41 1.379(4) . ?
C35 H35 0.9500 . ?
C35 C34 1.389(3) . ?
C52 C53 1.520(4) . ?
C54 C55 1.496(4) . ?
C1 C2 1.502(3) . ?
C30 H30 0.9500 . ?
C30 C29 1.386(3) . ?
C28 H28 0.9500 . ?
C28 C29 1.386(4) . ?
C41 H41 0.9500 . ?
C33 H33 0.9500 . ?
C33 C34 1.376(4) . ?
C8 C7 1.500(3) . ?
C46 H46 0.9500 . ?
C46 C47 1.376(4) . ?
C46 C45 1.375(4) . ?
C34 H34 0.9500 . ?
C17 H17 0.9500 . ?
C17 C16 1.377(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.390(4) . ?
C22 H22 0.9500 . ?
C22 C23 1.392(3) . ?
C24 H24 0.9500 . ?
C24 C23 1.378(4) . ?
C47 H47 0.9500 . ?
C23 H23 0.9500 . ?
C7 C2 1.389(3) . ?
C7 C6 1.391(4) . ?
C60 H60 0.9500 . ?
C60 C59 1.389(3) . ?
C44 H44 0.9500 . ?
C44 C45 1.387(3) . ?
C56 H56 0.9500 . ?
C56 C57 1.376(4) . ?
C16 H16 0.9500 . ?
C2 C3 1.402(3) . ?
C29 H29 0.9500 . ?
C45 H45 0.9500 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C59 H59 0.9500 . ?
C59 C58 1.377(4) . ?
C6 H6 0.9500 . ?
C6 C5 1.395(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.387(4) . ?
C57 H57 0.9500 . ?
C57 C58 1.386(4) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C4 H4 0.9500 . ?
C4 C5 1.372(5) . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C58 H58 0.9500 . ?
C5 H5 0.9500 . ?
O14 C63 1.358(10) . ?
O14 C61 1.533(10) . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C64 C63 1.594(11) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C62 C61 1.562(12) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Co1 O2 97.76(6) . . ?
O1 Co1 O13 98.69(6) . . ?
O1 Co1 O12 83.57(6) . . ?
O1 Co1 N2 79.49(7) . . ?
O1 Co1 N3 174.32(7) . . ?
O2 Co1 O13 149.79(6) . . ?
O2 Co1 O12 97.71(6) . . ?
O2 Co1 N2 116.19(6) . . ?
O2 Co1 N3 77.92(7) . . ?
O13 Co1 O12 59.40(6) . . ?
N2 Co1 O13 91.68(7) . . ?
N2 Co1 O12 143.68(7) . . ?
N2 Co1 N3 99.00(7) . . ?
N3 Co1 O13 86.81(7) . . ?
N3 Co1 O12 100.58(7) . . ?
O1 Co3 O6 97.23(7) . . ?
O1 Co3 O12 80.72(6) . . ?
O1 Co3 O3 90.81(7) . . ?
O1 Co3 N1 76.32(6) . . ?
O6 Co3 O12 174.47(7) . . ?
O6 Co3 N1 92.07(7) . . ?
O11 Co3 O1 159.10(7) . . ?
O11 Co3 O6 98.15(8) . . ?
O11 Co3 O12 85.14(7) . . ?
O11 Co3 O3 102.98(8) . . ?
O11 Co3 N1 89.06(7) . . ?
O3 Co3 O6 90.89(8) . . ?
O3 Co3 O12 84.03(8) . . ?
O3 Co3 N1 167.06(7) . . ?
N1 Co3 O12 92.42(7) . . ?
O2 Co2 O5 123.76(7) . . ?
O2 Co2 O9 125.93(7) . . ?
O2 Co2 O3 102.82(7) . . ?
O2 Co2 N4 77.48(7) . . ?
O5 Co2 N4 85.32(7) . . ?
O9 Co2 O5 104.83(7) . . ?
O9 Co2 N4 85.01(8) . . ?
O3 Co2 O5 90.80(8) . . ?
O3 Co2 O9 98.34(9) . . ?
O3 Co2 N4 175.44(9) . . ?
O10 Co4 O7 93.67(8) . . ?
O10 Co4 O4 173.79(7) . . ?
O10 Co4 O8 85.15(8) . . ?
O10 Co4 O3 99.74(8) . . ?
O10 Co4 N5 90.78(7) . . ?
O7 Co4 O8 171.19(7) . . ?
O7 Co4 O3 90.47(8) . . ?
O7 Co4 N5 85.91(7) . . ?
O4 Co4 O7 86.84(8) . . ?
O4 Co4 O8 93.40(8) . . ?
O4 Co4 O3 86.44(8) . . ?
O4 Co4 N5 83.08(7) . . ?
O8 Co4 O3 98.34(8) . . ?
O8 Co4 N5 85.37(7) . . ?
O3 Co4 N5 169.09(9) . . ?
Co1 O1 Co3 106.74(7) . . ?
C20 O1 Co1 114.36(12) . . ?
C20 O1 Co3 116.57(12) . . ?
Co2 O2 Co1 118.21(7) . . ?
C37 O2 Co1 113.87(12) . . ?
C37 O2 Co2 119.94(12) . . ?
C1 O5 Co2 130.56(15) . . ?
C54 O13 Co1 93.78(14) . . ?
C48 O6 Co3 128.55(16) . . ?
C50 O11 Co3 134.71(16) . . ?
C50 O10 Co4 130.61(16) . . ?
C52 O9 Co2 126.29(17) . . ?
C48 O7 Co4 134.67(16) . . ?
C1 O4 Co4 129.25(17) . . ?
C52 O8 Co4 133.17(16) . . ?
Co1 O12 Co3 87.90(6) . . ?
C54 O12 Co1 86.58(14) . . ?
C54 O12 Co3 111.50(15) . . ?
Co3 O3 Co4 109.41(8) . . ?
Co2 O3 Co3 132.53(10) . . ?
Co2 O3 Co4 111.28(8) . . ?
C21 N1 Co3 114.47(14) . . ?
C25 N1 Co3 125.02(15) . . ?
C25 N1 C21 119.24(18) . . ?
C26 N2 Co1 112.61(14) . . ?
C26 N2 C30 119.31(19) . . ?
C30 N2 Co1 127.94(16) . . ?
C43 N4 Co2 116.35(14) . . ?
C43 N4 C47 118.8(2) . . ?
C47 N4 Co2 124.28(18) . . ?
C38 N3 Co1 114.36(15) . . ?
C42 N3 Co1 125.21(15) . . ?
C42 N3 C38 119.0(2) . . ?
C60 N5 Co4 121.10(17) . . ?
C60 N5 C56 118.3(2) . . ?
C56 N5 Co4 120.54(16) . . ?
O1 C20 C21 106.96(16) . . ?
O1 C20 C26 109.47(17) . . ?
O1 C20 C19 111.52(16) . . ?
C26 C20 C21 109.10(16) . . ?
C26 C20 C19 108.95(17) . . ?
C19 C20 C21 110.80(17) . . ?
N1 C21 C20 113.31(17) . . ?
N1 C21 C22 121.1(2) . . ?
C22 C21 C20 125.60(19) . . ?
C11 C10 C31 117.36(18) . . ?
C11 C10 C9 119.1(2) . . ?
C9 C10 C31 123.31(19) . . ?
C11 C12 C13 117.7(2) . . ?
C11 C12 C14 121.72(19) . . ?
C13 C12 C14 120.4(2) . . ?
C36 C31 C10 125.50(19) . . ?
C32 C31 C10 115.3(2) . . ?
C32 C31 C36 119.1(2) . . ?
C10 C11 H11 118.9 . . ?
C12 C11 C10 122.17(19) . . ?
C12 C11 H11 118.9 . . ?
N3 C38 C37 112.57(18) . . ?
N3 C38 C39 120.8(2) . . ?
C39 C38 C37 126.6(2) . . ?
C31 C36 C37 123.21(19) . . ?
C35 C36 C31 117.7(2) . . ?
C35 C36 C37 119.0(2) . . ?
N2 C26 C20 115.65(17) . . ?
N2 C26 C27 121.3(2) . . ?
C27 C26 C20 123.0(2) . . ?
O11 C50 O10 126.3(2) . . ?
O11 C50 C51 115.7(2) . . ?
O10 C50 C51 118.0(2) . . ?
C18 C19 C20 118.54(19) . . ?
C18 C19 C14 118.1(2) . . ?
C14 C19 C20 123.38(19) . . ?
O2 C37 C38 107.13(16) . . ?
O2 C37 C36 112.95(17) . . ?
O2 C37 C43 109.99(17) . . ?
C38 C37 C36 108.63(17) . . ?
C43 C37 C38 109.64(17) . . ?
C43 C37 C36 108.45(17) . . ?
N4 C43 C37 114.56(19) . . ?
N4 C43 C44 121.5(2) . . ?
C44 C43 C37 123.9(2) . . ?
N3 C42 H42 118.5 . . ?
N3 C42 C41 122.9(2) . . ?
C41 C42 H42 118.5 . . ?
C31 C32 H32 118.9 . . ?
C33 C32 C31 122.2(2) . . ?
C33 C32 H32 118.9 . . ?
O6 C48 O7 126.4(2) . . ?
O6 C48 C49 116.7(2) . . ?
O7 C48 C49 116.9(2) . . ?
C26 C27 H27 120.4 . . ?
C28 C27 C26 119.1(2) . . ?
C28 C27 H27 120.4 . . ?
N1 C25 H25 118.6 . . ?
N1 C25 C24 122.9(2) . . ?
C24 C25 H25 118.6 . . ?
C12 C13 H13 119.5 . . ?
C12 C13 C8 121.0(2) . . ?
C8 C13 H13 119.5 . . ?
C19 C18 H18 118.9 . . ?
C17 C18 C19 122.3(2) . . ?
C17 C18 H18 118.9 . . ?
C19 C14 C12 125.5(2) . . ?
C15 C14 C12 116.1(2) . . ?
C15 C14 C19 118.4(2) . . ?
C10 C9 H9 120.0 . . ?
C8 C9 C10 119.9(2) . . ?
C8 C9 H9 120.0 . . ?
C38 C39 H39 120.2 . . ?
C40 C39 C38 119.6(2) . . ?
C40 C39 H39 120.2 . . ?
C39 C40 H40 120.4 . . ?
C41 C40 C39 119.2(2) . . ?
C41 C40 H40 120.4 . . ?
C36 C35 H35 119.0 . . ?
C34 C35 C36 122.0(2) . . ?
C34 C35 H35 119.0 . . ?
O9 C52 C53 115.6(2) . . ?
O8 C52 O9 126.2(2) . . ?
O8 C52 C53 118.1(2) . . ?
O13 C54 O12 120.2(2) . . ?
O13 C54 C55 120.5(2) . . ?
O12 C54 C55 119.3(2) . . ?
O5 C1 C2 116.4(2) . . ?
O4 C1 O5 126.9(2) . . ?
O4 C1 C2 116.6(2) . . ?
N2 C30 H30 118.8 . . ?
N2 C30 C29 122.4(2) . . ?
C29 C30 H30 118.8 . . ?
C27 C28 H28 120.3 . . ?
C27 C28 C29 119.3(2) . . ?
C29 C28 H28 120.3 . . ?
C42 C41 H41 120.8 . . ?
C40 C41 C42 118.3(2) . . ?
C40 C41 H41 120.8 . . ?
C32 C33 H33 120.5 . . ?
C34 C33 C32 118.9(2) . . ?
C34 C33 H33 120.5 . . ?
C13 C8 C7 118.3(2) . . ?
C9 C8 C13 119.8(2) . . ?
C9 C8 C7 121.9(2) . . ?
C47 C46 H46 120.9 . . ?
C45 C46 H46 120.9 . . ?
C45 C46 C47 118.3(2) . . ?
C35 C34 H34 120.0 . . ?
C33 C34 C35 120.1(2) . . ?
C33 C34 H34 120.0 . . ?
C18 C17 H17 120.1 . . ?
C16 C17 C18 119.7(2) . . ?
C16 C17 H17 120.1 . . ?
C14 C15 H15 118.7 . . ?
C16 C15 C14 122.6(2) . . ?
C16 C15 H15 118.7 . . ?
C21 C22 H22 120.4 . . ?
C23 C22 C21 119.1(2) . . ?
C23 C22 H22 120.4 . . ?
C25 C24 H24 120.9 . . ?
C23 C24 C25 118.3(2) . . ?
C23 C24 H24 120.9 . . ?
N4 C47 C46 123.0(3) . . ?
N4 C47 H47 118.5 . . ?
C46 C47 H47 118.5 . . ?
C22 C23 H23 120.3 . . ?
C24 C23 C22 119.3(2) . . ?
C24 C23 H23 120.3 . . ?
C2 C7 C8 121.0(2) . . ?
C2 C7 C6 119.0(2) . . ?
C6 C7 C8 119.7(2) . . ?
N5 C60 H60 118.8 . . ?
N5 C60 C59 122.4(2) . . ?
C59 C60 H60 118.8 . . ?
C43 C44 H44 120.6 . . ?
C45 C44 C43 118.8(2) . . ?
C45 C44 H44 120.6 . . ?
N5 C56 H56 118.7 . . ?
N5 C56 C57 122.7(3) . . ?
C57 C56 H56 118.7 . . ?
C17 C16 C15 118.9(2) . . ?
C17 C16 H16 120.5 . . ?
C15 C16 H16 120.5 . . ?
C7 C2 C1 118.7(2) . . ?
C7 C2 C3 120.2(2) . . ?
C3 C2 C1 121.1(2) . . ?
C30 C29 H29 120.7 . . ?
C28 C29 C30 118.5(2) . . ?
C28 C29 H29 120.7 . . ?
C46 C45 C44 119.6(2) . . ?
C46 C45 H45 120.2 . . ?
C44 C45 H45 120.2 . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C60 C59 H59 120.5 . . ?
C58 C59 C60 119.0(3) . . ?
C58 C59 H59 120.5 . . ?
C7 C6 H6 119.9 . . ?
C7 C6 C5 120.3(3) . . ?
C5 C6 H6 119.9 . . ?
C2 C3 H3 119.9 . . ?
C4 C3 C2 120.2(3) . . ?
C4 C3 H3 119.9 . . ?
C56 C57 H57 120.5 . . ?
C56 C57 C58 119.0(3) . . ?
C58 C57 H57 120.5 . . ?
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 . . ?
C3 C4 H4 120.2 . . ?
C5 C4 C3 119.5(2) . . ?
C5 C4 H4 120.2 . . ?
C54 C55 H55A 109.5 . . ?
C54 C55 H55B 109.5 . . ?
C54 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C59 C58 C57 118.7(3) . . ?
C59 C58 H58 120.7 . . ?
C57 C58 H58 120.7 . . ?
C6 C5 H5 119.6 . . ?
C4 C5 C6 120.8(3) . . ?
C4 C5 H5 119.6 . . ?
C63 O14 C61 113.5(7) . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
C63 C64 H64C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
O14 C63 C64 108.7(8) . . ?
O14 C63 H63A 110.0 . . ?
O14 C63 H63B 110.0 . . ?
C64 C63 H63A 110.0 . . ?
C64 C63 H63B 110.0 . . ?
H63A C63 H63B 108.3 . . ?
O14 C61 C62 108.8(8) . . ?
O14 C61 H61A 109.9 . . ?
O14 C61 H61B 109.9 . . ?
C62 C61 H61A 109.9 . . ?
C62 C61 H61B 109.9 . . ?
H61A C61 H61B 108.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co1 O1 C20 C21 86.44(16) . . . . ?
Co1 O1 C20 C26 -31.64(19) . . . . ?
Co1 O1 C20 C19 -152.27(13) . . . . ?
Co1 O2 C37 C38 -40.66(18) . . . . ?
Co1 O2 C37 C36 78.91(18) . . . . ?
Co1 O2 C37 C43 -159.77(13) . . . . ?
Co1 O13 C54 O12 0.9(2) . . . . ?
Co1 O13 C54 C55 -178.3(2) . . . . ?
Co1 O12 C54 O13 -0.8(2) . . . . ?
Co1 O12 C54 C55 178.4(2) . . . . ?
Co1 N2 C26 C20 0.9(2) . . . . ?
Co1 N2 C26 C27 178.31(16) . . . . ?
Co1 N2 C30 C29 -175.70(17) . . . . ?
Co1 N3 C38 C37 -16.3(2) . . . . ?
Co1 N3 C38 C39 164.23(17) . . . . ?
Co1 N3 C42 C41 -165.01(18) . . . . ?
Co3 O1 C20 C21 -39.01(19) . . . . ?
Co3 O1 C20 C26 -157.09(12) . . . . ?
Co3 O1 C20 C19 82.28(18) . . . . ?
Co3 O6 C48 O7 2.4(4) . . . . ?
Co3 O6 C48 C49 -177.4(2) . . . . ?
Co3 O11 C50 O10 12.2(4) . . . . ?
Co3 O11 C50 C51 -168.0(2) . . . . ?
Co3 O12 C54 O13 85.6(2) . . . . ?
Co3 O12 C54 C55 -95.2(2) . . . . ?
Co3 N1 C21 C20 -13.8(2) . . . . ?
Co3 N1 C21 C22 164.69(18) . . . . ?
Co3 N1 C25 C24 -164.68(19) . . . . ?
Co2 O2 C37 C38 107.69(15) . . . . ?
Co2 O2 C37 C36 -132.73(14) . . . . ?
Co2 O2 C37 C43 -11.4(2) . . . . ?
Co2 O5 C1 O4 37.4(3) . . . . ?
Co2 O5 C1 C2 -141.72(17) . . . . ?
Co2 O9 C52 O8 25.0(4) . . . . ?
Co2 O9 C52 C53 -152.2(2) . . . . ?
Co2 N4 C43 C37 -11.4(3) . . . . ?
Co2 N4 C43 C44 169.7(2) . . . . ?
Co2 N4 C47 C46 -170.1(2) . . . . ?
Co4 O10 C50 O11 4.6(4) . . . . ?
Co4 O10 C50 C51 -175.07(19) . . . . ?
Co4 O7 C48 O6 20.8(4) . . . . ?
Co4 O7 C48 C49 -159.4(2) . . . . ?
Co4 O4 C1 O5 -18.2(4) . . . . ?
Co4 O4 C1 C2 160.86(16) . . . . ?
Co4 O8 C52 O9 14.6(4) . . . . ?
Co4 O8 C52 C53 -168.3(2) . . . . ?
Co4 N5 C60 C59 -175.9(2) . . . . ?
Co4 N5 C56 C57 176.0(2) . . . . ?
O1 C20 C21 N1 33.1(2) . . . . ?
O1 C20 C21 C22 -145.3(2) . . . . ?
O1 C20 C26 N2 19.5(2) . . . . ?
O1 C20 C26 C27 -157.83(19) . . . . ?
O1 C20 C19 C18 -143.4(2) . . . . ?
O1 C20 C19 C14 37.0(3) . . . . ?
O2 C37 C43 N4 14.5(3) . . . . ?
O2 C37 C43 C44 -166.7(2) . . . . ?
O5 C1 C2 C7 55.6(3) . . . . ?
O5 C1 C2 C3 -126.9(3) . . . . ?
O4 C1 C2 C7 -123.6(3) . . . . ?
O4 C1 C2 C3 54.0(3) . . . . ?
N1 C21 C22 C23 2.0(4) . . . . ?
N1 C25 C24 C23 0.7(4) . . . . ?
N2 C26 C27 C28 -2.2(3) . . . . ?
N2 C30 C29 C28 -1.6(4) . . . . ?
N4 C43 C44 C45 2.4(4) . . . . ?
N3 C38 C37 O2 36.6(2) . . . . ?
N3 C38 C37 C36 -85.7(2) . . . . ?
N3 C38 C37 C43 155.90(18) . . . . ?
N3 C38 C39 C40 3.2(3) . . . . ?
N3 C42 C41 C40 1.3(4) . . . . ?
N5 C60 C59 C58 -0.5(5) . . . . ?
N5 C56 C57 C58 0.2(5) . . . . ?
C20 C21 C22 C23 -179.7(2) . . . . ?
C20 C26 C27 C28 175.1(2) . . . . ?
C20 C19 C18 C17 -179.5(2) . . . . ?
C20 C19 C14 C12 0.4(3) . . . . ?
C20 C19 C14 C15 -180.0(2) . . . . ?
C21 N1 C25 C24 1.7(4) . . . . ?
C21 C20 C26 N2 -97.2(2) . . . . ?
C21 C20 C26 C27 85.4(2) . . . . ?
C21 C20 C19 C18 -24.3(3) . . . . ?
C21 C20 C19 C14 156.0(2) . . . . ?
C21 C22 C23 C24 0.5(4) . . . . ?
C10 C31 C36 C37 -6.8(3) . . . . ?
C10 C31 C36 C35 176.2(2) . . . . ?
C10 C31 C32 C33 -177.4(2) . . . . ?
C10 C9 C8 C13 3.2(3) . . . . ?
C10 C9 C8 C7 -175.8(2) . . . . ?
C12 C13 C8 C9 -4.0(3) . . . . ?
C12 C13 C8 C7 175.0(2) . . . . ?
C12 C14 C15 C16 178.8(2) . . . . ?
C31 C10 C11 C12 179.63(19) . . . . ?
C31 C10 C9 C8 175.7(2) . . . . ?
C31 C36 C37 O2 32.6(3) . . . . ?
C31 C36 C37 C38 151.34(19) . . . . ?
C31 C36 C37 C43 -89.6(2) . . . . ?
C31 C36 C35 C34 0.8(3) . . . . ?
C31 C32 C33 C34 0.9(4) . . . . ?
C11 C10 C31 C36 -99.9(3) . . . . ?
C11 C10 C31 C32 76.8(2) . . . . ?
C11 C10 C9 C8 1.7(3) . . . . ?
C11 C12 C13 C8 -0.1(3) . . . . ?
C11 C12 C14 C19 50.1(3) . . . . ?
C11 C12 C14 C15 -129.5(2) . . . . ?
C38 N3 C42 C41 0.6(3) . . . . ?
C38 C37 C43 N4 -103.1(2) . . . . ?
C38 C37 C43 C44 75.8(3) . . . . ?
C38 C39 C40 C41 -1.2(4) . . . . ?
C36 C31 C32 C33 -0.4(3) . . . . ?
C36 C37 C43 N4 138.4(2) . . . . ?
C36 C37 C43 C44 -42.7(3) . . . . ?
C36 C35 C34 C33 -0.4(4) . . . . ?
C26 N2 C30 C29 -0.4(3) . . . . ?
C26 C20 C21 N1 151.43(18) . . . . ?
C26 C20 C21 C22 -26.9(3) . . . . ?
C26 C20 C19 C18 95.7(2) . . . . ?
C26 C20 C19 C14 -84.0(2) . . . . ?
C26 C27 C28 C29 0.1(3) . . . . ?
C19 C20 C21 N1 -88.6(2) . . . . ?
C19 C20 C21 C22 93.0(3) . . . . ?
C19 C20 C26 N2 141.72(18) . . . . ?
C19 C20 C26 C27 -35.6(3) . . . . ?
C19 C18 C17 C16 -0.3(4) . . . . ?
C19 C14 C15 C16 -0.8(4) . . . . ?
C37 C38 C39 C40 -176.1(2) . . . . ?
C37 C36 C35 C34 -176.3(2) . . . . ?
C37 C43 C44 C45 -176.4(2) . . . . ?
C43 N4 C47 C46 1.2(4) . . . . ?
C43 C44 C45 C46 -1.4(4) . . . . ?
C42 N3 C38 C37 176.50(19) . . . . ?
C42 N3 C38 C39 -2.9(3) . . . . ?
C32 C31 C36 C37 176.58(19) . . . . ?
C32 C31 C36 C35 -0.4(3) . . . . ?
C32 C33 C34 C35 -0.5(4) . . . . ?
C27 C28 C29 C30 1.7(3) . . . . ?
C25 N1 C21 C20 178.5(2) . . . . ?
C25 N1 C21 C22 -3.1(3) . . . . ?
C25 C24 C23 C22 -1.8(4) . . . . ?
C13 C12 C11 C10 5.2(3) . . . . ?
C13 C12 C14 C19 -134.8(2) . . . . ?
C13 C12 C14 C15 45.6(3) . . . . ?
C13 C8 C7 C2 82.7(3) . . . . ?
C13 C8 C7 C6 -90.6(3) . . . . ?
C18 C19 C14 C12 -179.2(2) . . . . ?
C18 C19 C14 C15 0.4(3) . . . . ?
C18 C17 C16 C15 -0.1(4) . . . . ?
C14 C12 C11 C10 -179.6(2) . . . . ?
C14 C12 C13 C8 -175.4(2) . . . . ?
C14 C19 C18 C17 0.2(3) . . . . ?
C14 C15 C16 C17 0.7(4) . . . . ?
C9 C10 C31 C36 86.0(3) . . . . ?
C9 C10 C31 C32 -97.3(3) . . . . ?
C9 C10 C11 C12 -6.0(3) . . . . ?
C9 C8 C7 C2 -98.3(3) . . . . ?
C9 C8 C7 C6 88.4(3) . . . . ?
C39 C38 C37 O2 -144.0(2) . . . . ?
C39 C38 C37 C36 93.6(2) . . . . ?
C39 C38 C37 C43 -24.7(3) . . . . ?
C39 C40 C41 C42 -1.0(4) . . . . ?
C35 C36 C37 O2 -150.5(2) . . . . ?
C35 C36 C37 C38 -31.8(3) . . . . ?
C35 C36 C37 C43 87.3(2) . . . . ?
C1 C2 C3 C4 179.4(3) . . . . ?
C30 N2 C26 C20 -175.10(18) . . . . ?
C30 N2 C26 C27 2.3(3) . . . . ?
C8 C7 C2 C1 8.0(4) . . . . ?
C8 C7 C2 C3 -169.6(2) . . . . ?
C8 C7 C6 C5 172.1(3) . . . . ?
C47 N4 C43 C37 176.6(2) . . . . ?
C47 N4 C43 C44 -2.3(4) . . . . ?
C47 C46 C45 C44 0.4(4) . . . . ?
C7 C2 C3 C4 -3.1(4) . . . . ?
C7 C6 C5 C4 -1.9(5) . . . . ?
C60 N5 C56 C57 -1.6(4) . . . . ?
C60 C59 C58 C57 -0.9(5) . . . . ?
C56 N5 C60 C59 1.7(4) . . . . ?
C56 C57 C58 C59 1.0(6) . . . . ?
C2 C7 C6 C5 -1.3(5) . . . . ?
C2 C3 C4 C5 -0.2(5) . . . . ?
C45 C46 C47 N4 -0.3(4) . . . . ?
C6 C7 C2 C1 -178.6(3) . . . . ?
C6 C7 C2 C3 3.8(4) . . . . ?
C3 C4 C5 C6 2.7(5) . . . . ?
C63 O14 C61 C62 160.8(8) . . . . ?
C61 O14 C63 C64 -179.0(6) . . . . ?

_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_2
_database_code_depnum_ccdc_archive 'CCDC 1540538'
_audit_update_record             
;
2017-03-27 deposited with the CCDC.
2017-04-25 downloaded from the CCDC.
;
_audit_creation_date             2017-03-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.02 svn.r3394 for OlexSys, GUI svn.r5324)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C60 H48 Fe4 N5 O13, C4 H10 O'
_chemical_formula_sum            'C64 H58 Fe4 N5 O14'
_chemical_formula_weight         1344.55
_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'
Fe Fe 0.3463 0.8444 '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                   13.7237(14)
_cell_length_b                   13.9138(13)
_cell_length_c                   17.8609(17)
_cell_angle_alpha                75.523(4)
_cell_angle_beta                 75.229(3)
_cell_angle_gamma                65.876(3)
_cell_volume                     2968.4(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9989
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.33
_cell_measurement_theta_min      2.39
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.030
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.7168
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0876 before and 0.0659 after correction. The Ratio of minimum to maximum transmission is 0.9607. The λ/2 correction factor is 0.00150.'
_exptl_crystal_colour            red
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.504
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1386
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   0.7461
_exptl_transmission_factor_min   0.7168
_diffrn_reflns_av_R_equivalents  0.1863
_diffrn_reflns_av_unetI/netI     0.1232
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            105521
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.264
_diffrn_reflns_theta_min         2.391
_diffrn_ambient_temperature      100.04
_diffrn_detector_area_resol_mean 10.24
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 VENTURE Kappa Duo PHOTON 100 CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'I\mS HB micro-focus sealed tube'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8670
_reflns_number_total             14691
_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       ?
_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  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.668
_refine_diff_density_min         -1.061
_refine_diff_density_rms         0.121
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     765
_refine_ls_number_reflns         14691
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.1521
_refine_ls_R_factor_gt           0.0744
_refine_ls_restrained_S_all      1.044
_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)+(0.0631P)²+9.4315P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1512
_refine_ls_wR_factor_ref         0.1773
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O14-C63 = O14-C61
 1.4 with sigma of 0.001
 C63-C64 = C61-C62
 1.5 with sigma of 0.001
 C61-C63
 2.32 with sigma of 0.001
 C64-C62
 4.7 with sigma of 0.001
3.a Secondary CH2 refined with riding coordinates:
 C61(H61A,H61B), C63(H63A,H63B)
3.b Aromatic/amide H refined with riding coordinates:
 C47(H47), C11(H11), C40(H40), C39(H39), C30(H30), C15(H15), C60(H60), C9(H9),
 C16(H16), C18(H18), C13(H13), C27(H27), C46(H46), C32(H32), C44(H44), C42(H42),
  C29(H29), C59(H59), C34(H34), C22(H22), C56(H56), C28(H28), C17(H17),
 C35(H35), C57(H57), C45(H45), C24(H24), C25(H25), C41(H41), C33(H33), C58(H58),
  C3(H3), C23(H23), C4(H4), C6(H6), C5(H5)
3.c Idealised Me refined as rotating group:
 C55(H55A,H55B,H55C), C51(H51A,H51B,H51C), C53(H53A,H53B,H53C), C49(H49A,H49B,
 H49C), C62(H62A,H62B,H62C), C64(H64A,H64B,H64C)
;
_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
Fe1 Fe 0.09495(5) 0.28505(5) 0.70518(4) 0.01343(15) Uani 1 1 d . . . . .
Fe2 Fe 0.11568(5) 0.38294(5) 0.84552(4) 0.01718(16) Uani 1 1 d . . . . .
Fe4 Fe 0.29038(6) 0.51748(6) 0.79216(4) 0.02115(18) Uani 1 1 d . . . . .
Fe3 Fe 0.29337(6) 0.39751(6) 0.64288(4) 0.02134(18) Uani 1 1 d . . . . .
O1 O 0.2329(2) 0.2918(2) 0.63031(17) 0.0141(7) Uani 1 1 d . . . . .
O2 O 0.1452(2) 0.2420(2) 0.81088(17) 0.0131(6) Uani 1 1 d . . . . .
O8 O 0.2146(3) 0.3194(3) 0.9315(2) 0.0286(8) Uani 1 1 d . . . . .
O12 O 0.0194(3) 0.4498(3) 0.73788(19) 0.0238(8) Uani 1 1 d . . . . .
O10 O 0.0313(3) 0.5289(3) 0.8777(2) 0.0264(8) Uani 1 1 d . . . . .
O3 O 0.2464(4) 0.4018(4) 0.7602(2) 0.0421(11) Uani 1 1 d . . . . .
O13 O -0.0822(3) 0.3564(3) 0.7501(2) 0.0275(8) Uani 1 1 d . . . . .
O6 O 0.2412(3) 0.5580(3) 0.6039(2) 0.0330(9) Uani 1 1 d . . . . .
O4 O 0.4513(3) 0.3699(3) 0.6474(2) 0.0321(9) Uani 1 1 d . . . . .
O7 O 0.2801(3) 0.6293(3) 0.6860(2) 0.0301(9) Uani 1 1 d . . . . .
O5 O 0.4544(3) 0.4201(3) 0.7560(2) 0.0366(10) Uani 1 1 d . . . . .
O9 O 0.3077(3) 0.4257(3) 0.9053(2) 0.0395(10) Uani 1 1 d . . . . .
O11 O 0.1363(3) 0.6265(3) 0.8326(2) 0.0334(9) Uani 1 1 d . . . . .
N2 N 0.0535(3) 0.3171(3) 0.5903(2) 0.0176(8) Uani 1 1 d . . . . .
N4 N -0.0107(3) 0.3247(3) 0.9206(2) 0.0191(9) Uani 1 1 d . . . . .
N3 N 0.0890(3) 0.1274(3) 0.7457(2) 0.0170(8) Uani 1 1 d . . . . .
N5 N 0.3710(3) 0.6087(3) 0.8238(2) 0.0228(9) Uani 1 1 d . . . . .
N1 N 0.3498(4) 0.3807(4) 0.5201(3) 0.0289(10) Uani 1 1 d . . . . .
C37 C 0.1106(4) 0.1665(4) 0.8652(3) 0.0163(10) Uani 1 1 d . . . . .
C38 C 0.0974(4) 0.0901(4) 0.8215(3) 0.0163(10) Uani 1 1 d . . . . .
C12 C 0.3924(4) 0.0944(4) 0.6737(3) 0.0181(10) Uani 1 1 d . . . . .
C26 C 0.1341(4) 0.3187(4) 0.5295(3) 0.0174(10) Uani 1 1 d . . . . .
C47 C -0.1031(4) 0.3856(4) 0.9610(3) 0.0248(11) Uani 1 1 d . . . . .
H47 H -0.1087 0.4529 0.9688 0.030 Uiso 1 1 calc R . . . .
C20 C 0.2463(4) 0.2669(4) 0.5554(3) 0.0196(10) Uani 1 1 d . . . . .
C14 C 0.3603(4) 0.0702(4) 0.6089(3) 0.0195(10) Uani 1 1 d . . . . .
C11 C 0.3403(4) 0.0709(3) 0.7499(3) 0.0161(10) Uani 1 1 d . . . . .
H11 H 0.2875 0.0400 0.7580 0.019 Uiso 1 1 calc R . . . .
C36 C 0.1934(4) 0.0981(4) 0.9213(3) 0.0189(10) Uani 1 1 d . . . . .
C19 C 0.2907(4) 0.1437(4) 0.5578(3) 0.0180(10) Uani 1 1 d . . . . .
C43 C -0.0009(4) 0.2282(4) 0.9113(3) 0.0171(10) Uani 1 1 d . . . . .
C54 C 0.2836(4) 0.3478(4) 0.9434(3) 0.0215(11) Uani 1 1 d . . . . .
C10 C 0.3633(4) 0.0915(4) 0.8143(3) 0.0191(10) Uani 1 1 d . . . . .
C40 C 0.0947(4) -0.0775(4) 0.8115(3) 0.0262(12) Uani 1 1 d . . . . .
H40 H 0.0949 -0.1470 0.8346 0.031 Uiso 1 1 calc R . . . .
C39 C 0.0992(4) -0.0118(4) 0.8562(3) 0.0208(11) Uani 1 1 d . . . . .
H39 H 0.1035 -0.0361 0.9104 0.025 Uiso 1 1 calc R . . . .
C1 C 0.4946(4) 0.3608(4) 0.7062(3) 0.0286(12) Uani 1 1 d . . . . .
C30 C -0.0485(4) 0.3549(4) 0.5766(3) 0.0228(11) Uani 1 1 d . . . . .
H30 H -0.1052 0.3531 0.6198 0.027 Uiso 1 1 calc R . . . .
C31 C 0.3071(4) 0.0661(4) 0.8960(3) 0.0192(10) Uani 1 1 d . . . . .
C15 C 0.3998(4) -0.0388(4) 0.6033(3) 0.0262(12) Uani 1 1 d . . . . .
H15 H 0.4462 -0.0890 0.6381 0.031 Uiso 1 1 calc R . . . .
C60 C 0.3388(4) 0.7149(4) 0.8035(3) 0.0260(12) Uani 1 1 d . . . . .
H60 H 0.2852 0.7502 0.7708 0.031 Uiso 1 1 calc R . . . .
C9 C 0.4485(4) 0.1274(4) 0.8010(3) 0.0276(12) Uani 1 1 d . . . . .
H9 H 0.4668 0.1414 0.8440 0.033 Uiso 1 1 calc R . . . .
C16 C 0.3735(5) -0.0754(4) 0.5486(3) 0.0300(13) Uani 1 1 d . . . . .
H16 H 0.4024 -0.1493 0.5455 0.036 Uiso 1 1 calc R . . . .
C18 C 0.2634(4) 0.1047(4) 0.5037(3) 0.0251(11) Uani 1 1 d . . . . .
H18 H 0.2151 0.1535 0.4696 0.030 Uiso 1 1 calc R . . . .
C50 C 0.0488(4) 0.6145(4) 0.8648(3) 0.0237(11) Uani 1 1 d . . . . .
C13 C 0.4774(4) 0.1296(4) 0.6619(3) 0.0230(11) Uani 1 1 d . . . . .
H13 H 0.5147 0.1441 0.6103 0.028 Uiso 1 1 calc R . . . .
C27 C 0.1133(5) 0.3618(4) 0.4541(3) 0.0265(12) Uani 1 1 d . . . . .
H27 H 0.1708 0.3651 0.4118 0.032 Uiso 1 1 calc R . . . .
C46 C -0.1902(4) 0.3533(4) 0.9915(3) 0.0278(12) Uani 1 1 d . . . . .
H46 H -0.2544 0.3978 1.0201 0.033 Uiso 1 1 calc R . . . .
C32 C 0.3739(5) 0.0046(4) 0.9518(3) 0.0299(12) Uani 1 1 d . . . . .
H32 H 0.4502 -0.0166 0.9356 0.036 Uiso 1 1 calc R . . . .
C44 C -0.0860(4) 0.1918(4) 0.9398(3) 0.0253(11) Uani 1 1 d . . . . .
H44 H -0.0784 0.1239 0.9319 0.030 Uiso 1 1 calc R . . . .
C42 C 0.0854(4) 0.0636(4) 0.7019(3) 0.0229(11) Uani 1 1 d . . . . .
H42 H 0.0797 0.0903 0.6481 0.028 Uiso 1 1 calc R . . . .
C29 C -0.0746(4) 0.3966(4) 0.5022(3) 0.0279(12) Uani 1 1 d . . . . .
H29 H -0.1474 0.4220 0.4941 0.034 Uiso 1 1 calc R . . . .
C59 C 0.3796(5) 0.7758(5) 0.8276(3) 0.0336(13) Uani 1 1 d . . . . .
H59 H 0.3544 0.8511 0.8119 0.040 Uiso 1 1 calc R . . . .
C34 C 0.2238(5) 0.0059(4) 1.0537(3) 0.0307(13) Uani 1 1 d . . . . .
H34 H 0.1946 -0.0136 1.1069 0.037 Uiso 1 1 calc R . . . .
C21 C 0.3274(4) 0.3113(4) 0.4963(3) 0.0206(11) Uani 1 1 d . . . . .
C22 C 0.3716(5) 0.2851(4) 0.4216(3) 0.0318(13) Uani 1 1 d . . . . .
H22 H 0.3559 0.2336 0.4056 0.038 Uiso 1 1 calc R . . . .
C56 C 0.4486(4) 0.5609(5) 0.8683(3) 0.0303(12) Uani 1 1 d . . . . .
H56 H 0.4742 0.4853 0.8822 0.036 Uiso 1 1 calc R . . . .
C28 C 0.0081(5) 0.3998(4) 0.4406(3) 0.0290(12) Uani 1 1 d . . . . .
H28 H -0.0068 0.4282 0.3888 0.035 Uiso 1 1 calc R . . . .
C17 C 0.3048(5) -0.0030(4) 0.4989(3) 0.0316(13) Uani 1 1 d . . . . .
H17 H 0.2858 -0.0269 0.4612 0.038 Uiso 1 1 calc R . . . .
C35 C 0.1551(4) 0.0678(4) 0.9995(3) 0.0252(11) Uani 1 1 d . . . . .
H35 H 0.0790 0.0900 1.0170 0.030 Uiso 1 1 calc R . . . .
C8 C 0.5075(4) 0.1433(4) 0.7258(3) 0.0271(12) Uani 1 1 d . . . . .
C48 C 0.2566(4) 0.6313(4) 0.6219(3) 0.0320(13) Uani 1 1 d . . . . .
C57 C 0.4930(5) 0.6154(5) 0.8948(4) 0.0426(15) Uani 1 1 d . . . . .
H57 H 0.5475 0.5781 0.9265 0.051 Uiso 1 1 calc R . . . .
C55 C 0.3417(5) 0.2836(5) 1.0123(4) 0.0444(16) Uani 1 1 d . . . . .
H55A H 0.3143 0.3251 1.0553 0.067 Uiso 1 1 calc GR . . . .
H55B H 0.4197 0.2676 0.9957 0.067 Uiso 1 1 calc GR . . . .
H55C H 0.3285 0.2167 1.0304 0.067 Uiso 1 1 calc GR . . . .
C45 C -0.1830(4) 0.2563(5) 0.9803(3) 0.0324(13) Uani 1 1 d . . . . .
H45 H -0.2426 0.2335 0.9995 0.039 Uiso 1 1 calc R . . . .
C24 C 0.4609(5) 0.4058(5) 0.3955(4) 0.0412(15) Uani 1 1 d . . . . .
H24 H 0.5073 0.4400 0.3619 0.049 Uiso 1 1 calc R . . . .
C25 C 0.4153(5) 0.4276(5) 0.4699(3) 0.0405(15) Uani 1 1 d . . . . .
H25 H 0.4306 0.4785 0.4871 0.049 Uiso 1 1 calc R . . . .
C51 C -0.0465(5) 0.7105(4) 0.8901(3) 0.0356(14) Uani 1 1 d . . . . .
H51A H -0.0986 0.7355 0.8542 0.053 Uiso 1 1 calc GR . . . .
H51B H -0.0214 0.7675 0.8888 0.053 Uiso 1 1 calc GR . . . .
H51C H -0.0815 0.6908 0.9435 0.053 Uiso 1 1 calc GR . . . .
C41 C 0.0898(4) -0.0402(4) 0.7323(3) 0.0285(12) Uani 1 1 d . . . . .
H41 H 0.0894 -0.0844 0.6997 0.034 Uiso 1 1 calc R . . . .
C33 C 0.3342(5) -0.0265(5) 1.0289(3) 0.0358(14) Uani 1 1 d . . . . .
H33 H 0.3824 -0.0697 1.0646 0.043 Uiso 1 1 calc R . . . .
C2 C 0.5998(4) 0.2723(5) 0.7122(3) 0.0335(13) Uani 1 1 d . . . . .
C7 C 0.6088(4) 0.1686(5) 0.7168(3) 0.0338(13) Uani 1 1 d . . . . .
C58 C 0.4576(5) 0.7251(5) 0.8750(4) 0.0457(17) Uani 1 1 d . . . . .
H58 H 0.4862 0.7648 0.8935 0.055 Uiso 1 1 calc R . . . .
C52 C -0.0738(4) 0.4408(4) 0.7558(3) 0.0261(12) Uani 1 1 d . . . . .
C3 C 0.6908(5) 0.2915(5) 0.7180(4) 0.0436(16) Uani 1 1 d . . . . .
H3 H 0.6845 0.3621 0.7180 0.052 Uiso 1 1 calc R . . . .
C23 C 0.4379(5) 0.3340(5) 0.3710(3) 0.0383(15) Uani 1 1 d . . . . .
H23 H 0.4674 0.3176 0.3195 0.046 Uiso 1 1 calc R . . . .
C53 C -0.1709(5) 0.5330(5) 0.7827(4) 0.0507(19) Uani 1 1 d . . . . .
H53A H -0.1564 0.5563 0.8247 0.076 Uiso 1 1 calc GR . . . .
H53B H -0.2334 0.5109 0.8025 0.076 Uiso 1 1 calc GR . . . .
H53C H -0.1866 0.5920 0.7386 0.076 Uiso 1 1 calc GR . . . .
C4 C 0.7886(5) 0.2080(6) 0.7236(4) 0.0524(18) Uani 1 1 d . . . . .
H4 H 0.8497 0.2209 0.7278 0.063 Uiso 1 1 calc R . . . .
C49 C 0.2511(6) 0.7294(5) 0.5580(4) 0.056(2) Uani 1 1 d . . . . .
H49A H 0.3176 0.7124 0.5187 0.083 Uiso 1 1 calc GR . . . .
H49B H 0.2439 0.7888 0.5818 0.083 Uiso 1 1 calc GR . . . .
H49C H 0.1884 0.7497 0.5328 0.083 Uiso 1 1 calc GR . . . .
C6 C 0.7072(5) 0.0855(5) 0.7219(5) 0.0545(19) Uani 1 1 d . . . . .
H6 H 0.7132 0.0143 0.7245 0.065 Uiso 1 1 calc R . . . .
C5 C 0.7977(5) 0.1063(6) 0.7233(5) 0.063(2) Uani 1 1 d . . . . .
H5 H 0.8663 0.0495 0.7240 0.075 Uiso 1 1 calc R . . . .
O14 O -0.1865(8) 0.8355(9) 0.6749(5) 0.172(4) Uiso 1 1 d D . . . .
C62 C -0.3551(9) 0.8369(12) 0.7511(8) 0.188(7) Uiso 1 1 d D . . . .
H62A H -0.3842 0.9028 0.7146 0.282 Uiso 1 1 calc GR . . . .
H62B H -0.3974 0.8448 0.8040 0.282 Uiso 1 1 calc GR . . . .
H62C H -0.3595 0.7772 0.7342 0.282 Uiso 1 1 calc GR . . . .
C64 C -0.0397(10) 0.8832(13) 0.5961(8) 0.209(8) Uiso 1 1 d D . . . .
H64A H -0.0599 0.8684 0.5526 0.314 Uiso 1 1 calc GR . . . .
H64B H 0.0393 0.8602 0.5886 0.314 Uiso 1 1 calc GR . . . .
H64C H -0.0728 0.9600 0.5978 0.314 Uiso 1 1 calc GR . . . .
C61 C -0.2390(9) 0.8154(17) 0.7520(7) 0.260(11) Uiso 1 1 d D . . . .
H61A H -0.2353 0.8620 0.7842 0.312 Uiso 1 1 calc R . . . .
H61B H -0.2028 0.7402 0.7755 0.312 Uiso 1 1 calc R . . . .
C63 C -0.0792(8) 0.8235(14) 0.6720(8) 0.237(9) Uiso 1 1 d D . . . .
H63A H -0.0324 0.7468 0.6766 0.284 Uiso 1 1 calc R . . . .
H63B H -0.0750 0.8511 0.7166 0.284 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 O1 2.043(3) . ?
Fe1 O2 2.039(3) . ?
Fe1 O12 2.255(3) . ?
Fe1 O13 2.229(3) . ?
Fe1 N2 2.160(4) . ?
Fe1 N3 2.160(4) . ?
Fe2 O2 2.055(3) . ?
Fe2 O8 2.095(3) . ?
Fe2 O12 2.388(3) . ?
Fe2 O10 2.028(3) . ?
Fe2 O3 2.097(4) . ?
Fe2 N4 2.210(4) . ?
Fe4 O3 2.169(4) . ?
Fe4 O7 2.126(4) . ?
Fe4 O5 2.127(4) . ?
Fe4 O9 2.116(4) . ?
Fe4 O11 2.107(4) . ?
Fe4 N5 2.231(4) . ?
Fe3 O1 2.039(3) . ?
Fe3 O3 2.039(4) . ?
Fe3 O6 2.038(4) . ?
Fe3 O4 2.060(4) . ?
Fe3 N1 2.169(4) . ?
O1 C20 1.414(5) . ?
O2 C37 1.390(5) . ?
O8 C54 1.243(6) . ?
O12 C52 1.288(6) . ?
O10 C50 1.265(6) . ?
O13 C52 1.255(6) . ?
O6 C48 1.250(6) . ?
O4 C1 1.289(6) . ?
O7 C48 1.257(6) . ?
O5 C1 1.233(6) . ?
O9 C54 1.248(6) . ?
O11 C50 1.251(6) . ?
N2 C26 1.341(6) . ?
N2 C30 1.343(6) . ?
N4 C47 1.344(6) . ?
N4 C43 1.343(6) . ?
N3 C38 1.339(6) . ?
N3 C42 1.344(6) . ?
N5 C60 1.338(7) . ?
N5 C56 1.341(7) . ?
N1 C21 1.312(6) . ?
N1 C25 1.347(7) . ?
C37 C38 1.555(6) . ?
C37 C36 1.555(6) . ?
C37 C43 1.546(6) . ?
C38 C39 1.390(6) . ?
C12 C14 1.492(7) . ?
C12 C11 1.394(6) . ?
C12 C13 1.391(7) . ?
C26 C20 1.547(7) . ?
C26 C27 1.382(7) . ?
C47 H47 0.9500 . ?
C47 C46 1.383(7) . ?
C20 C19 1.559(6) . ?
C20 C21 1.540(6) . ?
C14 C19 1.403(7) . ?
C14 C15 1.407(7) . ?
C11 H11 0.9500 . ?
C11 C10 1.389(6) . ?
C36 C31 1.418(7) . ?
C36 C35 1.385(7) . ?
C19 C18 1.409(7) . ?
C43 C44 1.390(7) . ?
C54 C55 1.522(7) . ?
C10 C31 1.497(7) . ?
C10 C9 1.398(7) . ?
C40 H40 0.9500 . ?
C40 C39 1.384(7) . ?
C40 C41 1.388(8) . ?
C39 H39 0.9500 . ?
C1 C2 1.474(8) . ?
C30 H30 0.9500 . ?
C30 C29 1.384(7) . ?
C31 C32 1.401(7) . ?
C15 H15 0.9500 . ?
C15 C16 1.386(7) . ?
C60 H60 0.9500 . ?
C60 C59 1.383(7) . ?
C9 H9 0.9500 . ?
C9 C8 1.397(7) . ?
C16 H16 0.9500 . ?
C16 C17 1.377(8) . ?
C18 H18 0.9500 . ?
C18 C17 1.385(7) . ?
C50 C51 1.507(7) . ?
C13 H13 0.9500 . ?
C13 C8 1.386(7) . ?
C27 H27 0.9500 . ?
C27 C28 1.382(8) . ?
C46 H46 0.9500 . ?
C46 C45 1.375(8) . ?
C32 H32 0.9500 . ?
C32 C33 1.376(8) . ?
C44 H44 0.9500 . ?
C44 C45 1.398(7) . ?
C42 H42 0.9500 . ?
C42 C41 1.391(7) . ?
C29 H29 0.9500 . ?
C29 C28 1.372(8) . ?
C59 H59 0.9500 . ?
C59 C58 1.381(8) . ?
C34 H34 0.9500 . ?
C34 C35 1.397(7) . ?
C34 C33 1.377(8) . ?
C21 C22 1.390(7) . ?
C22 H22 0.9500 . ?
C22 C23 1.374(8) . ?
C56 H56 0.9500 . ?
C56 C57 1.368(8) . ?
C28 H28 0.9500 . ?
C17 H17 0.9500 . ?
C35 H35 0.9500 . ?
C8 C7 1.530(7) . ?
C48 C49 1.533(8) . ?
C57 H57 0.9500 . ?
C57 C58 1.379(9) . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C45 H45 0.9500 . ?
C24 H24 0.9500 . ?
C24 C25 1.369(8) . ?
C24 C23 1.354(9) . ?
C25 H25 0.9500 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C41 H41 0.9500 . ?
C33 H33 0.9500 . ?
C2 C7 1.380(8) . ?
C2 C3 1.411(8) . ?
C7 C6 1.379(8) . ?
C58 H58 0.9500 . ?
C52 C53 1.496(7) . ?
C3 H3 0.9500 . ?
C3 C4 1.378(9) . ?
C23 H23 0.9500 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C4 H4 0.9500 . ?
C4 C5 1.370(9) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C6 H6 0.9500 . ?
C6 C5 1.393(9) . ?
C5 H5 0.9500 . ?
O14 C61 1.3998(10) . ?
O14 C63 1.4004(10) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C62 C61 1.5003(10) . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C64 C63 1.5005(10) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Fe1 O12 101.39(12) . . ?
O1 Fe1 O13 151.55(13) . . ?
O1 Fe1 N2 76.38(13) . . ?
O1 Fe1 N3 115.54(13) . . ?
O2 Fe1 O1 100.96(12) . . ?
O2 Fe1 O12 83.61(12) . . ?
O2 Fe1 O13 97.08(12) . . ?
O2 Fe1 N2 174.66(13) . . ?
O2 Fe1 N3 77.26(13) . . ?
O13 Fe1 O12 58.90(13) . . ?
N2 Fe1 O12 101.40(13) . . ?
N2 Fe1 O13 87.16(14) . . ?
N2 Fe1 N3 99.59(15) . . ?
N3 Fe1 O12 140.83(13) . . ?
N3 Fe1 O13 89.74(14) . . ?
O2 Fe2 O8 97.66(13) . . ?
O2 Fe2 O12 80.00(12) . . ?
O2 Fe2 O3 89.68(13) . . ?
O2 Fe2 N4 74.76(13) . . ?
O8 Fe2 O12 174.15(13) . . ?
O8 Fe2 O3 90.34(16) . . ?
O8 Fe2 N4 92.77(14) . . ?
O10 Fe2 O2 159.12(13) . . ?
O10 Fe2 O8 97.34(15) . . ?
O10 Fe2 O12 86.33(13) . . ?
O10 Fe2 O3 104.68(15) . . ?
O10 Fe2 N4 90.08(14) . . ?
O3 Fe2 O12 84.31(15) . . ?
O3 Fe2 N4 164.41(15) . . ?
N4 Fe2 O12 91.78(13) . . ?
O3 Fe4 N5 167.65(17) . . ?
O7 Fe4 O3 99.66(15) . . ?
O7 Fe4 O5 94.62(15) . . ?
O7 Fe4 N5 84.71(14) . . ?
O5 Fe4 O3 86.66(16) . . ?
O5 Fe4 N5 81.45(15) . . ?
O9 Fe4 O3 90.73(15) . . ?
O9 Fe4 O7 169.61(15) . . ?
O9 Fe4 O5 86.23(17) . . ?
O9 Fe4 N5 85.19(15) . . ?
O11 Fe4 O3 100.98(15) . . ?
O11 Fe4 O7 84.68(15) . . ?
O11 Fe4 O5 172.34(15) . . ?
O11 Fe4 O9 93.09(17) . . ?
O11 Fe4 N5 90.89(15) . . ?
O1 Fe3 O4 127.77(14) . . ?
O1 Fe3 N1 76.32(14) . . ?
O3 Fe3 O1 101.63(13) . . ?
O3 Fe3 O4 92.05(16) . . ?
O3 Fe3 N1 175.87(18) . . ?
O6 Fe3 O1 127.70(14) . . ?
O6 Fe3 O3 97.98(17) . . ?
O6 Fe3 O4 99.08(15) . . ?
O6 Fe3 N1 86.08(16) . . ?
O4 Fe3 N1 86.51(16) . . ?
Fe3 O1 Fe1 117.42(14) . . ?
C20 O1 Fe1 115.0(3) . . ?
C20 O1 Fe3 120.2(3) . . ?
Fe1 O2 Fe2 105.39(13) . . ?
C37 O2 Fe1 116.3(3) . . ?
C37 O2 Fe2 117.9(3) . . ?
C54 O8 Fe2 130.4(3) . . ?
Fe1 O12 Fe2 89.02(12) . . ?
C52 O12 Fe1 89.4(3) . . ?
C52 O12 Fe2 112.9(3) . . ?
C50 O10 Fe2 134.6(3) . . ?
Fe2 O3 Fe4 107.04(16) . . ?
Fe3 O3 Fe2 135.2(2) . . ?
Fe3 O3 Fe4 110.86(16) . . ?
C52 O13 Fe1 91.4(3) . . ?
C48 O6 Fe3 131.9(4) . . ?
C1 O4 Fe3 129.9(3) . . ?
C48 O7 Fe4 132.1(4) . . ?
C1 O5 Fe4 130.5(4) . . ?
C54 O9 Fe4 134.6(3) . . ?
C50 O11 Fe4 131.8(3) . . ?
C26 N2 Fe1 115.6(3) . . ?
C26 N2 C30 119.0(4) . . ?
C30 N2 Fe1 124.1(3) . . ?
C47 N4 Fe2 124.5(3) . . ?
C43 N4 Fe2 114.7(3) . . ?
C43 N4 C47 119.4(4) . . ?
C38 N3 Fe1 114.1(3) . . ?
C38 N3 C42 119.1(4) . . ?
C42 N3 Fe1 126.7(3) . . ?
C60 N5 Fe4 121.2(3) . . ?
C60 N5 C56 116.9(5) . . ?
C56 N5 Fe4 121.7(4) . . ?
C21 N1 Fe3 116.9(3) . . ?
C21 N1 C25 118.5(5) . . ?
C25 N1 Fe3 124.3(4) . . ?
O2 C37 C38 109.6(4) . . ?
O2 C37 C36 111.6(4) . . ?
O2 C37 C43 107.0(4) . . ?
C38 C37 C36 108.1(4) . . ?
C43 C37 C38 109.4(4) . . ?
C43 C37 C36 111.2(4) . . ?
N3 C38 C37 115.0(4) . . ?
N3 C38 C39 121.5(4) . . ?
C39 C38 C37 123.4(4) . . ?
C11 C12 C14 117.3(4) . . ?
C13 C12 C14 123.0(4) . . ?
C13 C12 C11 119.5(4) . . ?
N2 C26 C20 112.0(4) . . ?
N2 C26 C27 121.1(5) . . ?
C27 C26 C20 126.9(4) . . ?
N4 C47 H47 119.0 . . ?
N4 C47 C46 122.0(5) . . ?
C46 C47 H47 119.0 . . ?
O1 C20 C26 107.5(4) . . ?
O1 C20 C19 111.2(4) . . ?
O1 C20 C21 110.0(4) . . ?
C26 C20 C19 109.9(4) . . ?
C21 C20 C26 110.1(4) . . ?
C21 C20 C19 108.1(4) . . ?
C19 C14 C12 126.5(4) . . ?
C19 C14 C15 118.5(4) . . ?
C15 C14 C12 114.9(4) . . ?
C12 C11 H11 119.0 . . ?
C10 C11 C12 121.9(4) . . ?
C10 C11 H11 119.0 . . ?
C31 C36 C37 122.8(4) . . ?
C35 C36 C37 119.0(4) . . ?
C35 C36 C31 118.1(4) . . ?
C14 C19 C20 123.3(4) . . ?
C14 C19 C18 118.3(4) . . ?
C18 C19 C20 118.3(4) . . ?
N4 C43 C37 113.5(4) . . ?
N4 C43 C44 121.2(4) . . ?
C44 C43 C37 125.3(4) . . ?
O8 C54 O9 126.0(5) . . ?
O8 C54 C55 117.0(5) . . ?
O9 C54 C55 116.9(5) . . ?
C11 C10 C31 121.7(4) . . ?
C11 C10 C9 117.3(5) . . ?
C9 C10 C31 120.6(4) . . ?
C39 C40 H40 120.6 . . ?
C39 C40 C41 118.8(5) . . ?
C41 C40 H40 120.6 . . ?
C38 C39 H39 120.2 . . ?
C40 C39 C38 119.6(5) . . ?
C40 C39 H39 120.2 . . ?
O4 C1 C2 115.9(5) . . ?
O5 C1 O4 124.8(5) . . ?
O5 C1 C2 119.3(5) . . ?
N2 C30 H30 118.6 . . ?
N2 C30 C29 122.9(5) . . ?
C29 C30 H30 118.6 . . ?
C36 C31 C10 125.8(4) . . ?
C32 C31 C36 117.8(5) . . ?
C32 C31 C10 116.3(4) . . ?
C14 C15 H15 118.9 . . ?
C16 C15 C14 122.3(5) . . ?
C16 C15 H15 118.9 . . ?
N5 C60 H60 118.3 . . ?
N5 C60 C59 123.3(5) . . ?
C59 C60 H60 118.3 . . ?
C10 C9 H9 119.3 . . ?
C8 C9 C10 121.4(5) . . ?
C8 C9 H9 119.3 . . ?
C15 C16 H16 120.5 . . ?
C17 C16 C15 119.0(5) . . ?
C17 C16 H16 120.5 . . ?
C19 C18 H18 119.1 . . ?
C17 C18 C19 121.8(5) . . ?
C17 C18 H18 119.1 . . ?
O10 C50 C51 115.8(5) . . ?
O11 C50 O10 126.3(5) . . ?
O11 C50 C51 118.0(5) . . ?
C12 C13 H13 120.2 . . ?
C8 C13 C12 119.7(5) . . ?
C8 C13 H13 120.2 . . ?
C26 C27 H27 120.3 . . ?
C28 C27 C26 119.4(5) . . ?
C28 C27 H27 120.3 . . ?
C47 C46 H46 120.3 . . ?
C45 C46 C47 119.4(5) . . ?
C45 C46 H46 120.3 . . ?
C31 C32 H32 118.5 . . ?
C33 C32 C31 123.0(5) . . ?
C33 C32 H32 118.5 . . ?
C43 C44 H44 120.3 . . ?
C43 C44 C45 119.3(5) . . ?
C45 C44 H44 120.3 . . ?
N3 C42 H42 118.8 . . ?
N3 C42 C41 122.5(5) . . ?
C41 C42 H42 118.8 . . ?
C30 C29 H29 121.1 . . ?
C28 C29 C30 117.8(5) . . ?
C28 C29 H29 121.1 . . ?
C60 C59 H59 120.6 . . ?
C58 C59 C60 118.7(5) . . ?
C58 C59 H59 120.6 . . ?
C35 C34 H34 120.5 . . ?
C33 C34 H34 120.5 . . ?
C33 C34 C35 119.1(5) . . ?
N1 C21 C20 115.1(4) . . ?
N1 C21 C22 121.0(5) . . ?
C22 C21 C20 123.8(5) . . ?
C21 C22 H22 120.1 . . ?
C23 C22 C21 119.8(5) . . ?
C23 C22 H22 120.1 . . ?
N5 C56 H56 118.3 . . ?
N5 C56 C57 123.4(5) . . ?
C57 C56 H56 118.3 . . ?
C27 C28 H28 120.1 . . ?
C29 C28 C27 119.8(5) . . ?
C29 C28 H28 120.1 . . ?
C16 C17 C18 120.0(5) . . ?
C16 C17 H17 120.0 . . ?
C18 C17 H17 120.0 . . ?
C36 C35 C34 122.8(5) . . ?
C36 C35 H35 118.6 . . ?
C34 C35 H35 118.6 . . ?
C9 C8 C7 118.6(5) . . ?
C13 C8 C9 119.8(5) . . ?
C13 C8 C7 121.4(5) . . ?
O6 C48 O7 125.7(5) . . ?
O6 C48 C49 116.3(5) . . ?
O7 C48 C49 118.0(5) . . ?
C56 C57 H57 120.3 . . ?
C56 C57 C58 119.3(6) . . ?
C58 C57 H57 120.3 . . ?
C54 C55 H55A 109.5 . . ?
C54 C55 H55B 109.5 . . ?
C54 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C46 C45 C44 118.6(5) . . ?
C46 C45 H45 120.7 . . ?
C44 C45 H45 120.7 . . ?
C25 C24 H24 120.9 . . ?
C23 C24 H24 120.9 . . ?
C23 C24 C25 118.1(5) . . ?
N1 C25 C24 123.4(6) . . ?
N1 C25 H25 118.3 . . ?
C24 C25 H25 118.3 . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C40 C41 C42 118.5(5) . . ?
C40 C41 H41 120.8 . . ?
C42 C41 H41 120.8 . . ?
C32 C33 C34 119.1(5) . . ?
C32 C33 H33 120.4 . . ?
C34 C33 H33 120.4 . . ?
C7 C2 C1 120.1(5) . . ?
C7 C2 C3 119.1(5) . . ?
C3 C2 C1 120.7(5) . . ?
C2 C7 C8 120.2(5) . . ?
C6 C7 C8 119.0(5) . . ?
C6 C7 C2 120.4(5) . . ?
C59 C58 H58 120.8 . . ?
C57 C58 C59 118.3(5) . . ?
C57 C58 H58 120.8 . . ?
O12 C52 C53 118.5(5) . . ?
O13 C52 O12 120.2(5) . . ?
O13 C52 C53 121.3(5) . . ?
C2 C3 H3 120.0 . . ?
C4 C3 C2 120.1(6) . . ?
C4 C3 H3 120.0 . . ?
C22 C23 H23 120.4 . . ?
C24 C23 C22 119.2(5) . . ?
C24 C23 H23 120.4 . . ?
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 . . ?
C3 C4 H4 120.0 . . ?
C5 C4 C3 119.9(6) . . ?
C5 C4 H4 120.0 . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C7 C6 H6 120.1 . . ?
C7 C6 C5 119.8(6) . . ?
C5 C6 H6 120.1 . . ?
C4 C5 C6 120.5(6) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 H5 119.8 . . ?
C61 O14 C63 111.93(12) . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
C63 C64 H64C 109.5 . . ?
O14 C61 C62 109.0(10) . . ?
O14 C61 H61A 109.9 . . ?
O14 C61 H61B 109.9 . . ?
C62 C61 H61A 109.9 . . ?
C62 C61 H61B 109.9 . . ?
H61A C61 H61B 108.3 . . ?
O14 C63 C64 110.1(11) . . ?
O14 C63 H63A 109.6 . . ?
O14 C63 H63B 109.6 . . ?
C64 C63 H63A 109.6 . . ?
C64 C63 H63B 109.6 . . ?
H63A C63 H63B 108.2 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 O1 C20 C26 40.3(4) . . . . ?
Fe1 O1 C20 C19 -80.0(4) . . . . ?
Fe1 O1 C20 C21 160.3(3) . . . . ?
Fe1 O2 C37 C38 30.9(4) . . . . ?
Fe1 O2 C37 C36 150.6(3) . . . . ?
Fe1 O2 C37 C43 -87.5(4) . . . . ?
Fe1 O12 C52 O13 1.4(5) . . . . ?
Fe1 O12 C52 C53 -178.2(4) . . . . ?
Fe1 O13 C52 O12 -1.4(5) . . . . ?
Fe1 O13 C52 C53 178.2(4) . . . . ?
Fe1 N2 C26 C20 15.9(5) . . . . ?
Fe1 N2 C26 C27 -165.0(4) . . . . ?
Fe1 N2 C30 C29 165.5(4) . . . . ?
Fe1 N3 C38 C37 -0.4(5) . . . . ?
Fe1 N3 C38 C39 -177.6(3) . . . . ?
Fe1 N3 C42 C41 175.1(4) . . . . ?
Fe2 O2 C37 C38 157.5(3) . . . . ?
Fe2 O2 C37 C36 -82.8(4) . . . . ?
Fe2 O2 C37 C43 39.0(4) . . . . ?
Fe2 O8 C54 O9 1.6(8) . . . . ?
Fe2 O8 C54 C55 179.7(4) . . . . ?
Fe2 O12 C52 O13 -87.3(5) . . . . ?
Fe2 O12 C52 C53 93.1(5) . . . . ?
Fe2 O10 C50 O11 -8.9(8) . . . . ?
Fe2 O10 C50 C51 170.1(4) . . . . ?
Fe2 N4 C47 C46 164.2(4) . . . . ?
Fe2 N4 C43 C37 13.8(5) . . . . ?
Fe2 N4 C43 C44 -164.8(4) . . . . ?
Fe4 O7 C48 O6 -6.2(9) . . . . ?
Fe4 O7 C48 C49 176.7(4) . . . . ?
Fe4 O5 C1 O4 23.7(8) . . . . ?
Fe4 O5 C1 C2 -156.5(4) . . . . ?
Fe4 O9 C54 O8 -21.0(9) . . . . ?
Fe4 O9 C54 C55 160.9(4) . . . . ?
Fe4 O11 C50 O10 -3.9(8) . . . . ?
Fe4 O11 C50 C51 177.2(4) . . . . ?
Fe4 N5 C60 C59 174.1(4) . . . . ?
Fe4 N5 C56 C57 -173.9(4) . . . . ?
Fe3 O1 C20 C26 -108.8(3) . . . . ?
Fe3 O1 C20 C19 130.9(3) . . . . ?
Fe3 O1 C20 C21 11.1(5) . . . . ?
Fe3 O6 C48 O7 -24.5(9) . . . . ?
Fe3 O6 C48 C49 152.6(5) . . . . ?
Fe3 O4 C1 O5 -44.5(7) . . . . ?
Fe3 O4 C1 C2 135.6(4) . . . . ?
Fe3 N1 C21 C20 10.7(6) . . . . ?
Fe3 N1 C21 C22 -171.8(4) . . . . ?
Fe3 N1 C25 C24 171.6(5) . . . . ?
O1 C20 C19 C14 -31.7(6) . . . . ?
O1 C20 C19 C18 151.1(4) . . . . ?
O1 C20 C21 N1 -13.8(6) . . . . ?
O1 C20 C21 C22 168.8(5) . . . . ?
O2 C37 C38 N3 -19.0(5) . . . . ?
O2 C37 C38 C39 158.1(4) . . . . ?
O2 C37 C36 C31 -36.6(6) . . . . ?
O2 C37 C36 C35 142.6(4) . . . . ?
O2 C37 C43 N4 -32.8(5) . . . . ?
O2 C37 C43 C44 145.7(5) . . . . ?
O4 C1 C2 C7 -57.7(7) . . . . ?
O4 C1 C2 C3 126.0(6) . . . . ?
O5 C1 C2 C7 122.5(6) . . . . ?
O5 C1 C2 C3 -53.9(8) . . . . ?
N2 C26 C20 O1 -35.6(5) . . . . ?
N2 C26 C20 C19 85.6(5) . . . . ?
N2 C26 C20 C21 -155.4(4) . . . . ?
N2 C26 C27 C28 -2.6(7) . . . . ?
N2 C30 C29 C28 -0.8(8) . . . . ?
N4 C47 C46 C45 -0.3(8) . . . . ?
N4 C43 C44 C45 -1.2(7) . . . . ?
N3 C38 C39 C40 1.5(7) . . . . ?
N3 C42 C41 C40 2.0(8) . . . . ?
N5 C60 C59 C58 0.1(9) . . . . ?
N5 C56 C57 C58 -0.4(10) . . . . ?
N1 C21 C22 C23 -1.4(8) . . . . ?
C37 C38 C39 C40 -175.4(4) . . . . ?
C37 C36 C31 C10 -0.5(7) . . . . ?
C37 C36 C31 C32 179.9(4) . . . . ?
C37 C36 C35 C34 179.6(5) . . . . ?
C37 C43 C44 C45 -179.6(5) . . . . ?
C38 N3 C42 C41 0.2(7) . . . . ?
C38 C37 C36 C31 83.9(5) . . . . ?
C38 C37 C36 C35 -96.8(5) . . . . ?
C38 C37 C43 N4 -151.4(4) . . . . ?
C38 C37 C43 C44 27.1(6) . . . . ?
C12 C14 C19 C20 7.5(7) . . . . ?
C12 C14 C19 C18 -175.3(4) . . . . ?
C12 C14 C15 C16 177.0(5) . . . . ?
C12 C11 C10 C31 180.0(4) . . . . ?
C12 C11 C10 C9 -6.0(7) . . . . ?
C12 C13 C8 C9 -3.5(7) . . . . ?
C12 C13 C8 C7 172.5(5) . . . . ?
C26 N2 C30 C29 -0.4(7) . . . . ?
C26 C20 C19 C14 -150.6(4) . . . . ?
C26 C20 C19 C18 32.2(6) . . . . ?
C26 C20 C21 N1 104.5(5) . . . . ?
C26 C20 C21 C22 -72.9(6) . . . . ?
C26 C27 C28 C29 1.3(8) . . . . ?
C47 N4 C43 C37 -178.7(4) . . . . ?
C47 N4 C43 C44 2.7(7) . . . . ?
C47 C46 C45 C44 1.7(8) . . . . ?
C20 C26 C27 C28 176.4(5) . . . . ?
C20 C19 C18 C17 176.0(5) . . . . ?
C20 C21 C22 C23 175.8(5) . . . . ?
C14 C12 C11 C10 -179.3(4) . . . . ?
C14 C12 C13 C8 -175.4(4) . . . . ?
C14 C19 C18 C17 -1.3(7) . . . . ?
C14 C15 C16 C17 -1.1(8) . . . . ?
C11 C12 C14 C19 101.3(6) . . . . ?
C11 C12 C14 C15 -74.6(5) . . . . ?
C11 C12 C13 C8 -1.6(7) . . . . ?
C11 C10 C31 C36 -51.8(7) . . . . ?
C11 C10 C31 C32 127.8(5) . . . . ?
C11 C10 C9 C8 0.7(7) . . . . ?
C36 C37 C38 N3 -140.8(4) . . . . ?
C36 C37 C38 C39 36.3(6) . . . . ?
C36 C37 C43 N4 89.3(5) . . . . ?
C36 C37 C43 C44 -92.2(6) . . . . ?
C36 C31 C32 C33 0.7(8) . . . . ?
C19 C20 C21 N1 -135.5(4) . . . . ?
C19 C20 C21 C22 47.1(6) . . . . ?
C19 C14 C15 C16 0.8(7) . . . . ?
C19 C18 C17 C16 1.0(8) . . . . ?
C43 N4 C47 C46 -1.9(7) . . . . ?
C43 C37 C38 N3 98.0(4) . . . . ?
C43 C37 C38 C39 -84.9(5) . . . . ?
C43 C37 C36 C31 -156.0(4) . . . . ?
C43 C37 C36 C35 23.2(6) . . . . ?
C43 C44 C45 C46 -1.0(8) . . . . ?
C10 C31 C32 C33 -178.9(5) . . . . ?
C10 C9 C8 C13 4.0(8) . . . . ?
C10 C9 C8 C7 -172.1(5) . . . . ?
C39 C40 C41 C42 -2.4(7) . . . . ?
C1 C2 C7 C8 -7.5(8) . . . . ?
C1 C2 C7 C6 179.5(6) . . . . ?
C1 C2 C3 C4 180.0(6) . . . . ?
C30 N2 C26 C20 -177.0(4) . . . . ?
C30 N2 C26 C27 2.1(7) . . . . ?
C30 C29 C28 C27 0.3(8) . . . . ?
C31 C36 C35 C34 -1.1(8) . . . . ?
C31 C10 C9 C8 174.8(4) . . . . ?
C31 C32 C33 C34 -1.6(9) . . . . ?
C15 C14 C19 C20 -176.8(4) . . . . ?
C15 C14 C19 C18 0.4(7) . . . . ?
C15 C16 C17 C18 0.2(8) . . . . ?
C60 N5 C56 C57 1.8(8) . . . . ?
C60 C59 C58 C57 1.3(9) . . . . ?
C9 C10 C31 C36 134.4(5) . . . . ?
C9 C10 C31 C32 -46.1(6) . . . . ?
C9 C8 C7 C2 -84.7(7) . . . . ?
C9 C8 C7 C6 88.3(7) . . . . ?
C13 C12 C14 C19 -84.7(6) . . . . ?
C13 C12 C14 C15 99.4(5) . . . . ?
C13 C12 C11 C10 6.5(7) . . . . ?
C13 C8 C7 C2 99.2(7) . . . . ?
C13 C8 C7 C6 -87.8(7) . . . . ?
C27 C26 C20 O1 145.4(5) . . . . ?
C27 C26 C20 C19 -93.4(5) . . . . ?
C27 C26 C20 C21 25.5(6) . . . . ?
C42 N3 C38 C37 175.2(4) . . . . ?
C42 N3 C38 C39 -2.0(7) . . . . ?
C21 N1 C25 C24 -0.8(9) . . . . ?
C21 C20 C19 C14 89.2(5) . . . . ?
C21 C20 C19 C18 -88.0(5) . . . . ?
C21 C22 C23 C24 1.2(9) . . . . ?
C56 N5 C60 C59 -1.6(7) . . . . ?
C56 C57 C58 C59 -1.2(10) . . . . ?
C35 C36 C31 C10 -179.8(5) . . . . ?
C35 C36 C31 C32 0.7(7) . . . . ?
C35 C34 C33 C32 1.1(8) . . . . ?
C8 C7 C6 C5 -172.3(7) . . . . ?
C25 N1 C21 C20 -176.3(5) . . . . ?
C25 N1 C21 C22 1.2(8) . . . . ?
C25 C24 C23 C22 -0.8(10) . . . . ?
C41 C40 C39 C38 0.7(7) . . . . ?
C33 C34 C35 C36 0.2(8) . . . . ?
C2 C7 C6 C5 0.7(11) . . . . ?
C2 C3 C4 C5 0.3(11) . . . . ?
C7 C2 C3 C4 3.6(9) . . . . ?
C7 C6 C5 C4 3.3(13) . . . . ?
C3 C2 C7 C8 168.9(5) . . . . ?
C3 C2 C7 C6 -4.1(9) . . . . ?
C3 C4 C5 C6 -3.8(12) . . . . ?
C23 C24 C25 N1 0.6(10) . . . . ?
C61 O14 C63 C64 -158.8(16) . . . . ?
C63 O14 C61 C62 176.2(15) . . . . ?

_olex2_submission_original_sample_id 2
_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_5
_database_code_depnum_ccdc_archive 'CCDC 1540541'
_audit_update_record             
;
2017-03-27 deposited with the CCDC.
2017-04-25 downloaded from the CCDC.
;
_audit_creation_date             2017-03-26
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.02 svn.r3394 for OlexSys, GUI svn.r5324)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         
'C116 H84 Ca Mn4 N4 O17, 2(C H2 Cl2), 0.5(C4 H8 O)'
_chemical_formula_sum            'C120 H92 Ca Cl4 Mn4 N4 O17.50'
_chemical_formula_weight         2271.61
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ca Ca 0.2262 0.3064 '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      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                   14.8017(4)
_cell_length_b                   16.3782(5)
_cell_length_c                   21.9258(6)
_cell_angle_alpha                88.2880(10)
_cell_angle_beta                 81.0900(10)
_cell_angle_gamma                87.5960(10)
_cell_volume                     5245.1(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9512
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.19
_cell_measurement_theta_min      2.51
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.693
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.7097
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0670 before and 0.0526 after correction. The Ratio of minimum to maximum transmission is 0.9512. The λ/2 correction factor is 0.00150.'
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.438
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       blade
_exptl_crystal_F_000             2336
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   0.7461
_exptl_transmission_factor_min   0.7097
_diffrn_reflns_av_R_equivalents  0.0567
_diffrn_reflns_av_unetI/netI     0.0615
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            161254
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.523
_diffrn_reflns_theta_min         2.204
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean 10.24
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker D8 VENTURE Kappa Duo PHOTON 100 CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'I\mS HB micro-focus sealed tube'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                22245
_reflns_number_total             31911
_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       ?
_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  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         2.223
_refine_diff_density_min         -1.841
_refine_diff_density_rms         0.126
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1362
_refine_ls_number_reflns         31911
_refine_ls_number_restraints     26
_refine_ls_R_factor_all          0.1157
_refine_ls_R_factor_gt           0.0745
_refine_ls_restrained_S_all      1.025
_refine_ls_shift/su_max          0.189
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0956P)²+15.6342P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1886
_refine_ls_wR_factor_ref         0.2124
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
2. Restrained distances
 Cl2-C117 = Cl1-C117 = Cl3-C117 = Cl4-C117
 1.7 with sigma of 0.0001
 O18-C120 = O18-C123
 1.54 with sigma of 0.0001
 C121-C120 = C122-C123
 1.57 with sigma of 0.0001
 C121-C122
 1.48 with sigma of 0.0001
3. Uiso/Uaniso restraints and constraints
O18 \\sim C123 \\sim C120 \\sim H12A \\sim H12B \\sim C122 \\sim H12C \\sim
H12D \\sim C121 \\sim H12G \\sim H12H \\sim H12E \\sim H12F \\sim O18 \\sim
C123 \\sim O18 \\sim C120 \\sim C123 \\sim H12A \\sim C123 \\sim H12B \\sim
C123 \\sim C122 \\sim C120 \\sim H12C \\sim C120 \\sim H12D \\sim C121 \\sim
C120 \\sim C122 \\sim C121 \\sim C122 \\sim H12G \\sim C122 \\sim H12H \\sim
C121 \\sim H12E \\sim C121 \\sim H12F: within 1.7A with sigma of 0.04 and sigma
for terminal atoms of 0.08
4. Others
 Sof(H11K)=Sof(H11L)=Sof(Cl3)=Sof(Cl1)=1-FVAR(1)
 Sof(H11I)=Sof(H11J)=Sof(Cl4)=Sof(Cl2)=FVAR(1)
 Sof(C118)=Sof(H11O)=Sof(H11P)=1-FVAR(2)
 Sof(C119)=Sof(H11M)=Sof(H11N)=FVAR(2)
 Fixed Sof: O18(0.5) C123(0.5) H12A(0.5) H12B(0.5) C120(0.5) H12C(0.5)
 H12D(0.5) C121(0.5) H12E(0.5) H12F(0.5) C122(0.5) H12G(0.5) H12H(0.5)
5.a Secondary CH2 refined with riding coordinates:
 C115(H11A,H11B), C117(H11I,H11J), C117(H11K,H11L), C113(H11C,H11D), C116(H11E,
 H11F), C114(H11G,H11H), C119(H11M,H11N), C123(H12A,H12B), C120(H12C,H12D),
 C121(H12E,H12F), C122(H12G,H12H), C118(H11O,H11P)
5.b Aromatic/amide H refined with riding coordinates:
 C9(H9), C11(H11), C13(H13), C47(H47), C56(H56), C44(H44), C57(H57), C82(H82),
 C60(H60), C50(H50), C53(H53), C15(H15), C35(H35), C3(H3), C42(H42), C45(H45),
 C86(H86), C16(H16), C39(H39), C30(H30), C76(H76), C34(H34), C46(H46), C58(H58),
  C6(H6), C59(H59), C32(H32), C27(H27), C40(H40), C41(H41), C51(H51), C17(H17),
 C5(H5), C83(H83), C52(H52), C18(H18), C79(H79), C85(H85), C77(H77), C63(H63),
 C29(H29), C4(H4), C25(H25), C84(H84), C33(H33), C28(H28), C78(H78), C89(H89),
 C22(H22), C69(H69), C73(H73), C95(H95), C102(H102), C72(H72), C24(H24),
 C23(H23), C99(H99), C96(H96), C70(H70), C66(H66), C64(H64), C90(H90), C97(H97),
  C92(H92), C98(H98), C108(H108), C71(H71), C91(H91), C65(H65), C103(H103),
 C109(H109), C104(H104), C105(H105), C112(H112), C110(H110), C111(H111)
;
_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
Mn2 Mn 0.55730(3) 0.75272(3) 0.70813(2) 0.01436(10) Uani 1 1 d . . . . .
Mn3 Mn 0.70343(3) 0.76936(3) 0.81477(2) 0.01707(10) Uani 1 1 d . . . . .
Mn1 Mn 0.73715(3) 0.85942(3) 0.68502(2) 0.01522(10) Uani 1 1 d . . . . .
Mn4 Mn 0.74162(3) 0.64190(3) 0.73380(2) 0.01720(10) Uani 1 1 d . . . . .
Ca1 Ca 0.61813(5) 0.58391(4) 0.86487(3) 0.02284(14) Uani 1 1 d . . . . .
O1 O 0.69327(14) 0.74849(13) 0.73108(10) 0.0153(4) Uani 1 1 d . . . . .
O13 O 0.62899(15) 0.70145(13) 0.62082(10) 0.0174(4) Uani 1 1 d . . . . .
O3 O 0.59604(14) 0.87539(13) 0.68236(9) 0.0151(4) Uani 1 1 d . . . . .
O4 O 0.71615(15) 0.88271(13) 0.78794(10) 0.0169(4) Uani 1 1 d . . . . .
O14 O 0.74305(16) 0.61840(14) 0.64573(10) 0.0204(5) Uani 1 1 d . . . . .
O8 O 0.59410(16) 0.57917(15) 0.76274(11) 0.0226(5) Uani 1 1 d . . . . .
O10 O 0.79956(17) 0.53392(14) 0.74457(11) 0.0241(5) Uani 1 1 d . . . . .
O5 O 0.53032(16) 0.76274(14) 0.81099(11) 0.0217(5) Uani 1 1 d . . . . .
O7 O 0.48393(16) 0.64070(14) 0.71726(11) 0.0212(5) Uani 1 1 d . . . . .
O15 O 0.67179(18) 0.78222(16) 0.90608(11) 0.0258(5) Uani 1 1 d . . . . .
O12 O 0.86675(16) 0.80001(15) 0.64839(11) 0.0242(5) Uani 1 1 d . . . . .
O2 O 0.72849(15) 0.65964(14) 0.81783(10) 0.0190(4) Uani 1 1 d . . . . .
O11 O 0.87996(16) 0.69036(15) 0.71082(11) 0.0239(5) Uani 1 1 d . . . . .
O16 O 0.6483(2) 0.65535(18) 0.94561(12) 0.0331(6) Uani 1 1 d . . . . .
N2 N 0.71906(19) 0.87569(16) 0.58167(13) 0.0199(5) Uani 1 1 d . . . . .
O9 O 0.7364(2) 0.48883(17) 0.83791(13) 0.0339(6) Uani 1 1 d . . . . .
O6 O 0.4840(2) 0.66140(18) 0.87699(13) 0.0346(6) Uani 1 1 d . . . . .
N1 N 0.45122(18) 0.80591(17) 0.65310(12) 0.0185(5) Uani 1 1 d . . . . .
N3 N 0.7960(2) 0.97877(18) 0.69980(13) 0.0229(6) Uani 1 1 d . . . . .
N4 N 0.8468(2) 0.7981(2) 0.82600(13) 0.0254(6) Uani 1 1 d . . . . .
C8 C 0.4412(2) 0.9143(2) 0.82993(15) 0.0192(6) Uani 1 1 d . . . . .
C49 C 0.7286(2) 0.63707(18) 0.54032(14) 0.0172(6) Uani 1 1 d . . . . .
C48 C 0.6957(2) 0.65363(18) 0.60760(14) 0.0162(6) Uani 1 1 d . . . . .
C74 C 0.5192(2) 0.5795(2) 0.74108(14) 0.0188(6) Uani 1 1 d . . . . .
C12 C 0.5784(2) 0.9801(2) 0.84677(14) 0.0189(6) Uani 1 1 d . . . . .
C43 C 0.6310(2) 0.88380(18) 0.57283(15) 0.0187(6) Uani 1 1 d . . . . .
C9 C 0.4457(2) 0.9535(2) 0.77251(15) 0.0218(7) Uani 1 1 d . . . . .
H9 H 0.4000 0.9451 0.7475 0.026 Uiso 1 1 calc R . . . .
C54 C 0.6692(2) 0.62780(19) 0.49748(15) 0.0190(6) Uani 1 1 d . . . . .
C38 C 0.4684(2) 0.87989(19) 0.62694(14) 0.0179(6) Uani 1 1 d . . . . .
C7 C 0.3664(2) 0.8591(2) 0.85602(15) 0.0229(7) Uani 1 1 d . . . . .
C61 C 0.9050(2) 0.7338(2) 0.66390(15) 0.0213(6) Uani 1 1 d . . . . .
C11 C 0.5812(2) 1.0204(2) 0.78959(15) 0.0204(6) Uani 1 1 d . . . . .
H11 H 0.6273 1.0585 0.7765 0.025 Uiso 1 1 calc R . . . .
C13 C 0.5082(2) 0.9279(2) 0.86670(15) 0.0198(6) Uani 1 1 d . . . . .
H13 H 0.5055 0.9008 0.9058 0.024 Uiso 1 1 calc R . . . .
C47 C 0.7823(3) 0.8526(2) 0.53396(16) 0.0247(7) Uani 1 1 d . . . . .
H47 H 0.8444 0.8466 0.5403 0.030 Uiso 1 1 calc R . . . .
C55 C 0.5694(2) 0.61957(19) 0.51560(14) 0.0186(6) Uani 1 1 d . . . . .
C56 C 0.5355(2) 0.5643(2) 0.56228(15) 0.0191(6) Uani 1 1 d . . . . .
H56 H 0.5768 0.5338 0.5842 0.023 Uiso 1 1 calc R . . . .
C10 C 0.5170(2) 1.00537(19) 0.75141(15) 0.0215(6) Uani 1 1 d . . . . .
C62 C 0.9865(2) 0.6998(2) 0.61982(16) 0.0271(8) Uani 1 1 d . . . . .
C44 C 0.6050(3) 0.8682(2) 0.51614(15) 0.0239(7) Uani 1 1 d . . . . .
H44 H 0.5424 0.8735 0.5110 0.029 Uiso 1 1 calc R . . . .
C57 C 0.4423(2) 0.5532(2) 0.57715(16) 0.0226(6) Uani 1 1 d . . . . .
H57 H 0.4201 0.5155 0.6092 0.027 Uiso 1 1 calc R . . . .
C82 C 0.2995(2) 0.6203(2) 0.77978(16) 0.0263(7) Uani 1 1 d . . . . .
H82 H 0.3371 0.6203 0.8112 0.032 Uiso 1 1 calc R . . . .
C14 C 0.6490(2) 0.9925(2) 0.88686(15) 0.0198(6) Uani 1 1 d . . . . .
C20 C 0.7805(2) 0.9315(2) 0.80778(15) 0.0205(6) Uani 1 1 d . . . . .
C81 C 0.3113(2) 0.5579(2) 0.73694(16) 0.0246(7) Uani 1 1 d . . . . .
C60 C 0.5071(3) 0.6631(2) 0.48359(17) 0.0262(7) Uani 1 1 d . . . . .
H60 H 0.5289 0.7006 0.4513 0.031 Uiso 1 1 calc R . . . .
C31 C 0.5321(2) 1.0466(2) 0.68916(16) 0.0228(7) Uani 1 1 d . . . . .
C37 C 0.5644(2) 0.91074(19) 0.63136(14) 0.0172(6) Uani 1 1 d . . . . .
C100 C 0.8018(3) 0.4957(2) 0.79635(16) 0.0258(7) Uani 1 1 d . . . . .
C19 C 0.7428(2) 0.9708(2) 0.87059(15) 0.0230(7) Uani 1 1 d . . . . .
C50 C 0.8225(2) 0.6389(2) 0.52030(17) 0.0246(7) Uani 1 1 d . . . . .
H50 H 0.8628 0.6431 0.5498 0.030 Uiso 1 1 calc R . . . .
C53 C 0.7063(3) 0.6223(2) 0.43489(16) 0.0264(7) Uani 1 1 d . . . . .
H53 H 0.6667 0.6161 0.4053 0.032 Uiso 1 1 calc R . . . .
C21 C 0.8070(2) 0.9978(2) 0.75747(16) 0.0241(7) Uani 1 1 d . . . . .
C87 C 0.6661(2) 0.7282(2) 0.94961(16) 0.0263(7) Uani 1 1 d . . . . .
C15 C 0.6181(2) 1.0260(2) 0.94477(15) 0.0232(7) Uani 1 1 d . . . . .
H15 H 0.5548 1.0399 0.9557 0.028 Uiso 1 1 calc R . . . .
C2 C 0.3830(2) 0.7767(2) 0.87324(15) 0.0253(7) Uani 1 1 d . . . . .
C35 C 0.5824(3) 1.0524(2) 0.57911(16) 0.0259(7) Uani 1 1 d . . . . .
H35 H 0.6014 1.0254 0.5413 0.031 Uiso 1 1 calc R . . . .
C3 C 0.3125(3) 0.7339(3) 0.90861(16) 0.0317(8) Uani 1 1 d . . . . .
H3 H 0.3244 0.6792 0.9217 0.038 Uiso 1 1 calc R . . . .
C42 C 0.3719(2) 0.7716(2) 0.64837(17) 0.0249(7) Uani 1 1 d . . . . .
H42 H 0.3610 0.7185 0.6659 0.030 Uiso 1 1 calc R . . . .
C1 C 0.4728(2) 0.7305(2) 0.85258(15) 0.0226(7) Uani 1 1 d . . . . .
C45 C 0.6710(3) 0.8448(2) 0.46719(16) 0.0287(8) Uani 1 1 d . . . . .
H45 H 0.6544 0.8340 0.4282 0.034 Uiso 1 1 calc R . . . .
C36 C 0.5593(2) 1.0056(2) 0.63339(15) 0.0207(6) Uani 1 1 d . . . . .
C86 C 0.2537(2) 0.5593(3) 0.69211(17) 0.0297(8) Uani 1 1 d . . . . .
H86 H 0.2601 0.5170 0.6629 0.036 Uiso 1 1 calc R . . . .
C16 C 0.6769(3) 1.0395(3) 0.98655(17) 0.0305(8) Uani 1 1 d . . . . .
H16 H 0.6545 1.0628 1.0254 0.037 Uiso 1 1 calc R . . . .
C75 C 0.4735(2) 0.4981(2) 0.74280(15) 0.0209(6) Uani 1 1 d . . . . .
C39 C 0.4036(3) 0.9236(2) 0.59762(17) 0.0273(7) Uani 1 1 d . . . . .
H39 H 0.4157 0.9767 0.5805 0.033 Uiso 1 1 calc R . . . .
C80 C 0.3802(2) 0.4896(2) 0.73875(15) 0.0230(7) Uani 1 1 d . . . . .
C30 C 0.9133(3) 0.7433(3) 0.83561(17) 0.0331(9) Uani 1 1 d . . . . .
H30 H 0.8985 0.6877 0.8433 0.040 Uiso 1 1 calc R . . . .
C76 C 0.5308(3) 0.4285(2) 0.74454(18) 0.0304(8) Uani 1 1 d . . . . .
H76 H 0.5933 0.4346 0.7479 0.037 Uiso 1 1 calc R . . . .
C67 C 1.0516(2) 0.7475(3) 0.58232(17) 0.0326(9) Uani 1 1 d . . . . .
C34 C 0.5782(3) 1.1374(2) 0.57899(18) 0.0321(8) Uani 1 1 d . . . . .
H34 H 0.5945 1.1676 0.5415 0.039 Uiso 1 1 calc R . . . .
C46 C 0.7615(3) 0.8373(2) 0.47600(16) 0.0289(8) Uani 1 1 d . . . . .
H46 H 0.8083 0.8221 0.4431 0.035 Uiso 1 1 calc R . . . .
C58 C 0.3811(2) 0.5972(2) 0.54529(18) 0.0279(7) Uani 1 1 d . . . . .
H58 H 0.3172 0.5897 0.5555 0.033 Uiso 1 1 calc R . . . .
C6 C 0.2777(2) 0.8931(3) 0.87152(17) 0.0301(8) Uani 1 1 d . . . . .
H6 H 0.2645 0.9476 0.8585 0.036 Uiso 1 1 calc R . . . .
C59 C 0.4141(3) 0.6517(2) 0.49872(19) 0.0293(8) Uani 1 1 d . . . . .
H59 H 0.3726 0.6818 0.4768 0.035 Uiso 1 1 calc R . . . .
O17 O 0.5549(3) 0.4785(3) 0.9265(2) 0.0753(13) Uani 1 1 d . . . . .
C32 C 0.5279(3) 1.1323(2) 0.68790(18) 0.0315(8) Uani 1 1 d . . . . .
H32 H 0.5092 1.1601 0.7254 0.038 Uiso 1 1 calc R . . . .
C27 C 0.9556(2) 0.9024(3) 0.81043(18) 0.0330(9) Uani 1 1 d . . . . .
H27 H 0.9693 0.9579 0.8009 0.040 Uiso 1 1 calc R . . . .
C40 C 0.3209(3) 0.8878(3) 0.59392(18) 0.0324(8) Uani 1 1 d . . . . .
H40 H 0.2757 0.9164 0.5743 0.039 Uiso 1 1 calc R . . . .
C41 C 0.3053(3) 0.8108(3) 0.61887(19) 0.0322(8) Uani 1 1 d . . . . .
H41 H 0.2499 0.7849 0.6160 0.039 Uiso 1 1 calc R . . . .
C51 C 0.8583(3) 0.6347(2) 0.45803(18) 0.0311(8) Uani 1 1 d . . . . .
H51 H 0.9223 0.6380 0.4448 0.037 Uiso 1 1 calc R . . . .
C17 C 0.7686(3) 1.0185(3) 0.97068(18) 0.0357(9) Uani 1 1 d . . . . .
H17 H 0.8099 1.0269 0.9988 0.043 Uiso 1 1 calc R . . . .
C5 C 0.2085(2) 0.8481(3) 0.90582(18) 0.0391(11) Uani 1 1 d . . . . .
H5 H 0.1487 0.8722 0.9160 0.047 Uiso 1 1 calc R . . . .
C83 C 0.2338(3) 0.6821(3) 0.77692(18) 0.0338(9) Uani 1 1 d . . . . .
H83 H 0.2265 0.7242 0.8064 0.041 Uiso 1 1 calc R . . . .
C52 C 0.7998(3) 0.6258(3) 0.41536(18) 0.0328(8) Uani 1 1 d . . . . .
H52 H 0.8238 0.6219 0.3727 0.039 Uiso 1 1 calc R . . . .
C18 C 0.8006(3) 0.9848(3) 0.91340(17) 0.0317(8) Uani 1 1 d . . . . .
H18 H 0.8640 0.9709 0.9032 0.038 Uiso 1 1 calc R . . . .
C26 C 0.8663(2) 0.8760(2) 0.81467(15) 0.0252(7) Uani 1 1 d . . . . .
C79 C 0.3491(3) 0.4100(2) 0.73621(18) 0.0327(8) Uani 1 1 d . . . . .
H79 H 0.2864 0.4030 0.7339 0.039 Uiso 1 1 calc R . . . .
C85 C 0.1874(3) 0.6211(3) 0.68936(19) 0.0390(10) Uani 1 1 d . . . . .
H85 H 0.1485 0.6207 0.6587 0.047 Uiso 1 1 calc R . . . .
C77 C 0.4985(3) 0.3507(2) 0.7414(2) 0.0409(10) Uani 1 1 d . . . . .
H77 H 0.5386 0.3040 0.7422 0.049 Uiso 1 1 calc R . . . .
C63 C 0.9902(3) 0.6149(3) 0.6144(2) 0.0356(9) Uani 1 1 d . . . . .
H63 H 0.9476 0.5829 0.6408 0.043 Uiso 1 1 calc R . . . .
C29 C 1.0025(3) 0.7649(3) 0.83468(18) 0.0413(11) Uani 1 1 d . . . . .
H29 H 1.0480 0.7256 0.8435 0.050 Uiso 1 1 calc R . . . .
C68 C 1.0570(2) 0.8366(3) 0.58740(19) 0.0354(9) Uani 1 1 d . . . . .
C94 C 0.7653(3) 0.6289(3) 1.04016(19) 0.0355(9) Uani 1 1 d . . . . .
C4 C 0.2263(3) 0.7692(3) 0.92491(18) 0.0375(10) Uani 1 1 d . . . . .
H4 H 0.1795 0.7392 0.9492 0.045 Uiso 1 1 calc R . . . .
C25 C 0.8159(3) 1.0342(2) 0.65389(18) 0.0314(8) Uani 1 1 d . . . . .
H25 H 0.8072 1.0205 0.6134 0.038 Uiso 1 1 calc R . . . .
C101 C 0.8949(3) 0.4617(3) 0.80571(19) 0.0358(9) Uani 1 1 d . . . . .
C84 C 0.1781(3) 0.6832(3) 0.73126(19) 0.0392(10) Uani 1 1 d . . . . .
H84 H 0.1339 0.7265 0.7290 0.047 Uiso 1 1 calc R . . . .
C33 C 0.5501(3) 1.1777(2) 0.63378(19) 0.0357(9) Uani 1 1 d . . . . .
H33 H 0.5462 1.2357 0.6342 0.043 Uiso 1 1 calc R . . . .
C28 C 1.0240(3) 0.8448(4) 0.82062(19) 0.0436(12) Uani 1 1 d . . . . .
H28 H 1.0855 0.8608 0.8179 0.052 Uiso 1 1 calc R . . . .
C78 C 0.4069(3) 0.3419(3) 0.7370(2) 0.0413(10) Uani 1 1 d . . . . .
H78 H 0.3840 0.2890 0.7346 0.050 Uiso 1 1 calc R . . . .
C89 C 0.6376(3) 0.8348(3) 1.02928(19) 0.0419(10) Uani 1 1 d . . . . .
H89 H 0.6138 0.8688 0.9992 0.050 Uiso 1 1 calc R . . . .
C22 C 0.8413(3) 1.0726(3) 0.7697(2) 0.0403(10) Uani 1 1 d . . . . .
H22 H 0.8502 1.0849 0.8104 0.048 Uiso 1 1 calc R . . . .
C69 C 1.0475(3) 0.8738(3) 0.6442(2) 0.0360(9) Uani 1 1 d . . . . .
H69 H 1.0348 0.8414 0.6810 0.043 Uiso 1 1 calc R . . . .
C73 C 1.0769(3) 0.8867(4) 0.5341(2) 0.0529(14) Uani 1 1 d . . . . .
H73 H 1.0839 0.8632 0.4945 0.063 Uiso 1 1 calc R . . . .
C88 C 0.6766(3) 0.7582(3) 1.01264(17) 0.0328(8) Uani 1 1 d . . . . .
C95 C 0.8310(3) 0.6211(3) 0.9877(2) 0.0405(10) Uani 1 1 d . . . . .
H95 H 0.8435 0.6671 0.9608 0.049 Uiso 1 1 calc R . . . .
C93 C 0.7160(3) 0.7086(3) 1.05577(18) 0.0360(9) Uani 1 1 d . . . . .
C102 C 0.9679(3) 0.5128(3) 0.7910(2) 0.0425(10) Uani 1 1 d . . . . .
H102 H 0.9601 0.5632 0.7695 0.051 Uiso 1 1 calc R . . . .
C72 C 1.0863(4) 0.9701(4) 0.5390(3) 0.0636(17) Uani 1 1 d . . . . .
H72 H 1.1007 1.0029 0.5026 0.076 Uiso 1 1 calc R . . . .
C24 C 0.8484(3) 1.1103(3) 0.6626(2) 0.0426(11) Uani 1 1 d . . . . .
H24 H 0.8609 1.1486 0.6292 0.051 Uiso 1 1 calc R . . . .
C23 C 0.8620(4) 1.1288(3) 0.7213(2) 0.0486(12) Uani 1 1 d . . . . .
H23 H 0.8857 1.1800 0.7288 0.058 Uiso 1 1 calc R . . . .
C99 C 0.7514(4) 0.5601(3) 1.0794(2) 0.0445(11) Uani 1 1 d . . . . .
H99 H 0.7084 0.5634 1.1163 0.053 Uiso 1 1 calc R . . . .
C106 C 0.9066(4) 0.3845(3) 0.8340(2) 0.0517(13) Uani 1 1 d . . . . .
C96 C 0.8786(3) 0.5477(3) 0.9738(2) 0.0489(12) Uani 1 1 d . . . . .
H96 H 0.9222 0.5438 0.9373 0.059 Uiso 1 1 calc R . . . .
C70 C 1.0561(3) 0.9575(3) 0.6481(3) 0.0483(12) Uani 1 1 d . . . . .
H70 H 1.0488 0.9821 0.6874 0.058 Uiso 1 1 calc R . . . .
C66 C 1.1182(3) 0.7058(4) 0.5401(2) 0.0496(13) Uani 1 1 d . . . . .
H66 H 1.1637 0.7362 0.5150 0.060 Uiso 1 1 calc R . . . .
C64 C 1.0554(3) 0.5763(3) 0.5708(2) 0.0506(14) Uani 1 1 d . . . . .
H64 H 1.0556 0.5187 0.5664 0.061 Uiso 1 1 calc R . . . .
C90 C 0.6329(4) 0.8623(3) 1.0894(2) 0.0544(14) Uani 1 1 d . . . . .
H90 H 0.6054 0.9143 1.1004 0.065 Uiso 1 1 calc R . . . .
C97 C 0.8635(4) 0.4800(3) 1.0127(3) 0.0533(13) Uani 1 1 d . . . . .
H97 H 0.8965 0.4298 1.0032 0.064 Uiso 1 1 calc R . . . .
C92 C 0.7114(4) 0.7378(3) 1.1157(2) 0.0505(13) Uani 1 1 d . . . . .
H92 H 0.7380 0.7055 1.1455 0.061 Uiso 1 1 calc R . . . .
C98 C 0.8003(4) 0.4864(3) 1.0648(3) 0.0524(13) Uani 1 1 d . . . . .
H98 H 0.7894 0.4401 1.0917 0.063 Uiso 1 1 calc R . . . .
C107 C 0.8340(4) 0.3247(3) 0.8441(2) 0.0555(14) Uani 1 1 d . . . . .
C108 C 0.7801(4) 0.3109(3) 0.7987(3) 0.0545(14) Uani 1 1 d . . . . .
H108 H 0.7902 0.3413 0.7609 0.065 Uiso 1 1 calc R . . . .
C71 C 1.0753(3) 1.0051(4) 0.5947(3) 0.0610(16) Uani 1 1 d . . . . .
H71 H 1.0807 1.0624 0.5973 0.073 Uiso 1 1 calc R . . . .
C91 C 0.6688(4) 0.8131(3) 1.1326(2) 0.0589(15) Uani 1 1 d . . . . .
H91 H 0.6645 0.8305 1.1739 0.071 Uiso 1 1 calc R . . . .
C65 C 1.1192(3) 0.6217(4) 0.5343(2) 0.0559(16) Uani 1 1 d . . . . .
H65 H 1.1642 0.5956 0.5049 0.067 Uiso 1 1 calc R . . . .
C103 C 1.0531(4) 0.4902(4) 0.8077(3) 0.0660(17) Uani 1 1 d . . . . .
H103 H 1.1032 0.5252 0.7983 0.079 Uiso 1 1 calc R . . . .
C109 C 0.7118(5) 0.2536(3) 0.8075(3) 0.0719(18) Uani 1 1 d . . . . .
H109 H 0.6747 0.2460 0.7766 0.086 Uiso 1 1 calc R . . . .
C104 C 1.0631(5) 0.4165(5) 0.8379(4) 0.093(3) Uani 1 1 d . . . . .
H104 H 1.1200 0.4017 0.8509 0.112 Uiso 1 1 calc R . . . .
C105 C 0.9924(5) 0.3639(4) 0.8497(4) 0.082(2) Uani 1 1 d . . . . .
H105 H 1.0022 0.3122 0.8690 0.099 Uiso 1 1 calc R . . . .
C112 C 0.8201(7) 0.2771(4) 0.8978(3) 0.087(2) Uani 1 1 d . . . . .
H112 H 0.8572 0.2843 0.9288 0.105 Uiso 1 1 calc R . . . .
C115 C 0.5651(6) 0.3424(6) 0.9660(3) 0.096(3) Uani 1 1 d . . . . .
H11A H 0.6102 0.2959 0.9650 0.116 Uiso 1 1 calc R . . . .
H11B H 0.5182 0.3363 1.0031 0.116 Uiso 1 1 calc R . . . .
C117 C 0.80985(12) 0.42469(13) 0.6296(2) 0.111(4) Uani 1 1 d D . . . .
H11I H 0.7882 0.4620 0.6639 0.133 Uiso 0.883(5) 1 calc R . P A 1
H11J H 0.8171 0.4573 0.5905 0.133 Uiso 0.883(5) 1 calc R . P A 1
H11K H 0.8360 0.4660 0.5987 0.133 Uiso 0.117(5) 1 calc R . P A 2
H11L H 0.7943 0.4524 0.6696 0.133 Uiso 0.117(5) 1 calc R . P A 2
C110 C 0.6994(8) 0.2083(4) 0.8619(4) 0.106(3) Uani 1 1 d . . . . .
H110 H 0.6534 0.1689 0.8686 0.128 Uiso 1 1 calc R . . . .
C113 C 0.4855(5) 0.4355(6) 0.9118(3) 0.091(3) Uani 1 1 d . . . . .
H11C H 0.4697 0.4541 0.8712 0.110 Uiso 1 1 calc R . . . .
H11D H 0.4304 0.4417 0.9435 0.110 Uiso 1 1 calc R . . . .
C116 C 0.6135(6) 0.4258(7) 0.9662(4) 0.111(3) Uani 1 1 d . . . . .
H11E H 0.6093 0.4469 1.0084 0.133 Uiso 1 1 calc R . . . .
H11F H 0.6785 0.4215 0.9468 0.133 Uiso 1 1 calc R . . . .
C111 C 0.7537(8) 0.2197(5) 0.9073(4) 0.110(3) Uani 1 1 d . . . . .
H111 H 0.7449 0.1881 0.9446 0.132 Uiso 1 1 calc R . . . .
C114 C 0.5222(6) 0.3457(6) 0.9094(4) 0.095(3) Uani 1 1 d . . . . .
H11G H 0.4722 0.3068 0.9118 0.114 Uiso 1 1 calc R . . . .
H11H H 0.5675 0.3354 0.8720 0.114 Uiso 1 1 calc R . . . .
Cl6 Cl 0.9647(4) 0.8203(3) 0.9982(2) 0.2078(19) Uiso 1 1 d . . . . .
Cl5 Cl 0.9397(4) 0.9373(3) 1.0890(3) 0.215(2) Uiso 1 1 d . . . . .
C119 C 0.8953(10) 0.8549(8) 1.0562(6) 0.080(4) Uiso 0.548(16) 1 d . . P B 1
H11M H 0.8827 0.8106 1.0878 0.095 Uiso 0.548(16) 1 calc R . P B 1
H11N H 0.8366 0.8724 1.0426 0.095 Uiso 0.548(16) 1 calc R . P B 1
Cl4 Cl 0.91234(13) 0.3799(2) 0.63980(12) 0.1426(16) Uani 0.883(5) 1 d D . P A 1
Cl2 Cl 0.73154(15) 0.35226(18) 0.62733(11) 0.1419(18) Uani 0.883(5) 1 d D . P A
1
Cl3 Cl 0.8931(3) 0.3520(3) 0.6370(5) 0.055(4) Uani 0.117(5) 1 d D . P A 2
Cl1 Cl 0.7108(2) 0.3945(4) 0.6087(3) 0.049(4) Uani 0.117(5) 1 d D . P A 2
O18 O 0.2586(4) 1.08826(16) 0.6980(2) 0.098(3) Uiso 0.5 1 d D U P . .
C123 C 0.23736(18) 1.18051(17) 0.7060(6) 0.079(4) Uiso 0.5 1 d D U P . .
H12A H 0.2606 1.2127 0.6683 0.095 Uiso 0.5 1 calc R U P . .
H12B H 0.2616 1.2016 0.7419 0.095 Uiso 0.5 1 calc R U P . .
C120 C 0.2032(2) 1.0403(2) 0.7516(2) 0.086(4) Uiso 0.5 1 d D U P . .
H12C H 0.2293 1.0412 0.7905 0.104 Uiso 0.5 1 calc R U P . .
H12D H 0.1924 0.9836 0.7412 0.104 Uiso 0.5 1 calc R U P . .
C121 C 0.1170(3) 1.09951(19) 0.7514(3) 0.171(9) Uiso 0.5 1 d D U P . .
H12E H 0.0704 1.0700 0.7338 0.205 Uiso 0.5 1 calc R U P . .
H12F H 0.0913 1.1111 0.7948 0.205 Uiso 0.5 1 calc R U P . .
C122 C 0.13010(18) 1.1787(2) 0.7175(3) 0.159(9) Uiso 0.5 1 d D U P . .
H12G H 0.1022 1.2249 0.7428 0.191 Uiso 0.5 1 calc R U P . .
H12H H 0.1049 1.1791 0.6782 0.191 Uiso 0.5 1 calc R U P . .
C118 C 0.973(2) 0.9260(16) 1.0047(13) 0.140(11) Uiso 0.452(16) 1 d . . P B 2
H11O H 0.9307 0.9572 0.9812 0.168 Uiso 0.452(16) 1 calc R . P B 2
H11P H 1.0365 0.9434 0.9906 0.168 Uiso 0.452(16) 1 calc R . P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn2 Mn1 3.2120(7) . ?
Mn2 O1 2.147(2) . ?
Mn2 O13 2.211(2) . ?
Mn2 O3 2.148(2) . ?
Mn2 O5 2.238(2) . ?
Mn2 O7 2.160(2) . ?
Mn2 N1 2.256(3) . ?
Mn3 Mn1 3.1447(7) . ?
Mn3 Mn4 2.7642(7) . ?
Mn3 Ca1 3.4233(9) . ?
Mn3 O1 1.906(2) . ?
Mn3 O4 1.938(2) . ?
Mn3 O15 2.000(2) . ?
Mn3 O2 1.821(2) . ?
Mn3 N4 2.245(3) . ?
Mn1 O1 2.128(2) . ?
Mn1 O3 2.104(2) . ?
Mn1 O4 2.271(2) . ?
Mn1 O12 2.164(2) . ?
Mn1 N2 2.329(3) . ?
Mn1 N3 2.225(3) . ?
Mn4 Ca1 3.2951(9) . ?
Mn4 O1 1.862(2) . ?
Mn4 O14 1.977(2) . ?
Mn4 O8 2.438(2) . ?
Mn4 O10 1.957(2) . ?
Mn4 O2 1.853(2) . ?
Mn4 O11 2.207(2) . ?
Ca1 O8 2.325(2) . ?
Ca1 O2 2.201(3) . ?
Ca1 O16 2.261(3) . ?
Ca1 O9 2.312(3) . ?
Ca1 O6 2.296(3) . ?
Ca1 C100 3.204(4) . ?
Ca1 C87 3.218(4) . ?
Ca1 C1 3.189(4) . ?
Ca1 O17 2.298(5) . ?
O13 C48 1.237(4) . ?
O3 C37 1.381(4) . ?
O4 C20 1.396(4) . ?
O14 C48 1.282(4) . ?
O8 C74 1.272(4) . ?
O10 C100 1.284(4) . ?
O5 C1 1.267(4) . ?
O7 C74 1.248(4) . ?
O15 C87 1.277(4) . ?
O12 C61 1.264(4) . ?
O11 C61 1.250(4) . ?
O16 C87 1.242(5) . ?
N2 C43 1.348(4) . ?
N2 C47 1.343(4) . ?
O9 C100 1.229(5) . ?
O6 C1 1.253(4) . ?
N1 C38 1.342(4) . ?
N1 C42 1.342(4) . ?
N3 C21 1.347(4) . ?
N3 C25 1.341(5) . ?
N4 C30 1.340(5) . ?
N4 C26 1.328(5) . ?
C8 C9 1.390(5) . ?
C8 C7 1.492(5) . ?
C8 C13 1.401(4) . ?
C49 C48 1.509(4) . ?
C49 C54 1.398(4) . ?
C49 C50 1.393(5) . ?
C74 C75 1.517(5) . ?
C12 C11 1.395(5) . ?
C12 C13 1.382(5) . ?
C12 C14 1.491(4) . ?
C43 C44 1.391(4) . ?
C43 C37 1.555(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.396(5) . ?
C54 C55 1.479(5) . ?
C54 C53 1.401(5) . ?
C38 C37 1.545(4) . ?
C38 C39 1.397(4) . ?
C7 C2 1.413(5) . ?
C7 C6 1.400(5) . ?
C61 C62 1.521(5) . ?
C11 H11 0.9500 . ?
C11 C10 1.394(4) . ?
C13 H13 0.9500 . ?
C47 H47 0.9500 . ?
C47 C46 1.386(5) . ?
C55 C56 1.394(5) . ?
C55 C60 1.402(5) . ?
C56 H56 0.9500 . ?
C56 C57 1.386(5) . ?
C10 C31 1.494(5) . ?
C62 C67 1.412(6) . ?
C62 C63 1.397(6) . ?
C44 H44 0.9500 . ?
C44 C45 1.387(5) . ?
C57 H57 0.9500 . ?
C57 C58 1.393(5) . ?
C82 H82 0.9500 . ?
C82 C81 1.396(5) . ?
C82 C83 1.381(6) . ?
C14 C19 1.411(5) . ?
C14 C15 1.401(4) . ?
C20 C19 1.552(4) . ?
C20 C21 1.543(5) . ?
C20 C26 1.555(5) . ?
C81 C86 1.396(5) . ?
C81 C80 1.484(5) . ?
C60 H60 0.9500 . ?
C60 C59 1.385(5) . ?
C31 C36 1.408(5) . ?
C31 C32 1.402(5) . ?
C37 C36 1.554(4) . ?
C100 C101 1.505(5) . ?
C19 C18 1.394(5) . ?
C50 H50 0.9500 . ?
C50 C51 1.388(5) . ?
C53 H53 0.9500 . ?
C53 C52 1.387(5) . ?
C21 C22 1.393(5) . ?
C87 C88 1.513(5) . ?
C15 H15 0.9500 . ?
C15 C16 1.385(5) . ?
C2 C3 1.399(5) . ?
C2 C1 1.515(5) . ?
C35 H35 0.9500 . ?
C35 C36 1.401(5) . ?
C35 C34 1.390(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.379(6) . ?
C42 H42 0.9500 . ?
C42 C41 1.387(5) . ?
C45 H45 0.9500 . ?
C45 C46 1.383(6) . ?
C86 H86 0.9500 . ?
C86 C85 1.388(6) . ?
C16 H16 0.9500 . ?
C16 C17 1.379(5) . ?
C75 C80 1.410(5) . ?
C75 C76 1.395(5) . ?
C39 H39 0.9500 . ?
C39 C40 1.394(5) . ?
C80 C79 1.406(5) . ?
C30 H30 0.9500 . ?
C30 C29 1.377(6) . ?
C76 H76 0.9500 . ?
C76 C77 1.387(5) . ?
C67 C68 1.474(7) . ?
C67 C66 1.412(6) . ?
C34 H34 0.9500 . ?
C34 C33 1.386(6) . ?
C46 H46 0.9500 . ?
C58 H58 0.9500 . ?
C58 C59 1.381(6) . ?
C6 H6 0.9500 . ?
C6 C5 1.397(6) . ?
C59 H59 0.9500 . ?
O17 C113 1.355(9) . ?
O17 C116 1.543(9) . ?
C32 H32 0.9500 . ?
C32 C33 1.384(6) . ?
C27 H27 0.9500 . ?
C27 C26 1.396(5) . ?
C27 C28 1.393(6) . ?
C40 H40 0.9500 . ?
C40 C41 1.374(6) . ?
C41 H41 0.9500 . ?
C51 H51 0.9500 . ?
C51 C52 1.384(6) . ?
C17 H17 0.9500 . ?
C17 C18 1.393(5) . ?
C5 H5 0.9500 . ?
C5 C4 1.373(7) . ?
C83 H83 0.9500 . ?
C83 C84 1.391(5) . ?
C52 H52 0.9500 . ?
C18 H18 0.9500 . ?
C79 H79 0.9500 . ?
C79 C78 1.379(6) . ?
C85 H85 0.9500 . ?
C85 C84 1.380(6) . ?
C77 H77 0.9500 . ?
C77 C78 1.388(7) . ?
C63 H63 0.9500 . ?
C63 C64 1.394(6) . ?
C29 H29 0.9500 . ?
C29 C28 1.375(7) . ?
C68 C69 1.388(6) . ?
C68 C73 1.407(6) . ?
C94 C95 1.392(6) . ?
C94 C93 1.491(6) . ?
C94 C99 1.400(6) . ?
C4 H4 0.9500 . ?
C25 H25 0.9500 . ?
C25 C24 1.385(5) . ?
C101 C102 1.387(7) . ?
C101 C106 1.408(6) . ?
C84 H84 0.9500 . ?
C33 H33 0.9500 . ?
C28 H28 0.9500 . ?
C78 H78 0.9500 . ?
C89 H89 0.9500 . ?
C89 C88 1.392(6) . ?
C89 C90 1.396(6) . ?
C22 H22 0.9500 . ?
C22 C23 1.389(7) . ?
C69 H69 0.9500 . ?
C69 C70 1.388(7) . ?
C73 H73 0.9500 . ?
C73 C72 1.388(9) . ?
C88 C93 1.408(5) . ?
C95 H95 0.9500 . ?
C95 C96 1.385(7) . ?
C93 C92 1.402(6) . ?
C102 H102 0.9500 . ?
C102 C103 1.399(6) . ?
C72 H72 0.9500 . ?
C72 C71 1.349(9) . ?
C24 H24 0.9500 . ?
C24 C23 1.378(7) . ?
C23 H23 0.9500 . ?
C99 H99 0.9500 . ?
C99 C98 1.400(7) . ?
C106 C107 1.473(9) . ?
C106 C105 1.392(8) . ?
C96 H96 0.9500 . ?
C96 C97 1.382(8) . ?
C70 H70 0.9500 . ?
C70 C71 1.387(8) . ?
C66 H66 0.9500 . ?
C66 C65 1.386(8) . ?
C64 H64 0.9500 . ?
C64 C65 1.369(9) . ?
C90 H90 0.9500 . ?
C90 C91 1.380(7) . ?
C97 H97 0.9500 . ?
C97 C98 1.364(8) . ?
C92 H92 0.9500 . ?
C92 C91 1.394(7) . ?
C98 H98 0.9500 . ?
C107 C108 1.397(8) . ?
C107 C112 1.386(8) . ?
C108 H108 0.9500 . ?
C108 C109 1.395(9) . ?
C71 H71 0.9500 . ?
C91 H91 0.9500 . ?
C65 H65 0.9500 . ?
C103 H103 0.9500 . ?
C103 C104 1.373(10) . ?
C109 H109 0.9500 . ?
C109 C110 1.378(10) . ?
C104 H104 0.9500 . ?
C104 C105 1.373(11) . ?
C105 H105 0.9500 . ?
C112 H112 0.9500 . ?
C112 C111 1.377(12) . ?
C115 H11A 0.9900 . ?
C115 H11B 0.9900 . ?
C115 C116 1.571(13) . ?
C115 C114 1.476(10) . ?
C117 H11I 0.9900 . ?
C117 H11J 0.9900 . ?
C117 H11K 0.9900 . ?
C117 H11L 0.9900 . ?
C117 Cl4 1.69999(12) . ?
C117 Cl2 1.70002(11) . ?
C117 Cl3 1.70001(11) . ?
C117 Cl1 1.69999(11) . ?
C110 H110 0.9500 . ?
C110 C111 1.392(13) . ?
C113 H11C 0.9900 . ?
C113 H11D 0.9900 . ?
C113 C114 1.545(12) . ?
C116 H11E 0.9900 . ?
C116 H11F 0.9900 . ?
C111 H111 0.9500 . ?
C114 H11G 0.9900 . ?
C114 H11H 0.9900 . ?
Cl6 C119 1.607(14) . ?
Cl6 C118 1.75(3) . ?
Cl5 C119 1.747(14) . ?
Cl5 C118 1.85(3) . ?
C119 H11M 0.9900 . ?
C119 H11N 0.9900 . ?
O18 C123 1.54000(11) . ?
O18 C120 1.53999(12) . ?
C123 H12A 0.9900 . ?
C123 H12B 0.9900 . ?
C123 C122 1.56999(12) . ?
C120 H12C 0.9900 . ?
C120 H12D 0.9900 . ?
C120 C121 1.57000(12) . ?
C121 H12E 0.9900 . ?
C121 H12F 0.9900 . ?
C121 C122 1.48000(11) . ?
C122 H12G 0.9900 . ?
C122 H12H 0.9900 . ?
C118 H11O 0.9900 . ?
C118 H11P 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Mn2 Mn1 41.07(6) . . ?
O1 Mn2 O13 82.33(8) . . ?
O1 Mn2 O3 80.03(8) . . ?
O1 Mn2 O5 77.94(8) . . ?
O1 Mn2 O7 117.77(9) . . ?
O1 Mn2 N1 150.92(10) . . ?
O13 Mn2 Mn1 79.03(6) . . ?
O13 Mn2 O5 153.65(9) . . ?
O13 Mn2 N1 87.08(9) . . ?
O3 Mn2 Mn1 40.42(6) . . ?
O3 Mn2 O13 93.52(8) . . ?
O3 Mn2 O5 100.00(8) . . ?
O3 Mn2 O7 161.63(9) . . ?
O3 Mn2 N1 73.66(9) . . ?
O5 Mn2 Mn1 96.82(6) . . ?
O5 Mn2 N1 118.34(9) . . ?
O7 Mn2 Mn1 154.82(7) . . ?
O7 Mn2 O13 85.00(9) . . ?
O7 Mn2 O5 88.90(9) . . ?
O7 Mn2 N1 87.97(10) . . ?
N1 Mn2 Mn1 110.30(7) . . ?
Mn1 Mn3 Ca1 133.64(2) . . ?
Mn4 Mn3 Mn1 76.989(17) . . ?
Mn4 Mn3 Ca1 63.305(18) . . ?
O1 Mn3 Mn1 41.40(7) . . ?
O1 Mn3 Mn4 42.19(6) . . ?
O1 Mn3 Ca1 92.30(7) . . ?
O1 Mn3 O4 85.87(9) . . ?
O1 Mn3 O15 161.53(10) . . ?
O1 Mn3 N4 111.99(10) . . ?
O4 Mn3 Mn1 45.88(6) . . ?
O4 Mn3 Mn4 122.29(7) . . ?
O4 Mn3 Ca1 164.15(7) . . ?
O4 Mn3 O15 100.42(10) . . ?
O4 Mn3 N4 75.13(11) . . ?
O15 Mn3 Mn1 145.98(8) . . ?
O15 Mn3 Mn4 137.03(8) . . ?
O15 Mn3 Ca1 76.88(8) . . ?
O15 Mn3 N4 86.45(11) . . ?
O2 Mn3 Mn1 117.83(7) . . ?
O2 Mn3 Mn4 41.64(7) . . ?
O2 Mn3 Ca1 35.16(8) . . ?
O2 Mn3 O1 82.85(9) . . ?
O2 Mn3 O4 158.64(10) . . ?
O2 Mn3 O15 95.93(10) . . ?
O2 Mn3 N4 92.38(11) . . ?
N4 Mn3 Mn1 87.98(8) . . ?
N4 Mn3 Mn4 99.24(7) . . ?
N4 Mn3 Ca1 119.87(9) . . ?
Mn3 Mn1 Mn2 65.639(15) . . ?
O1 Mn1 Mn2 41.51(6) . . ?
O1 Mn1 Mn3 36.32(6) . . ?
O1 Mn1 O4 72.98(8) . . ?
O1 Mn1 O12 90.17(9) . . ?
O1 Mn1 N2 117.24(9) . . ?
O1 Mn1 N3 142.65(10) . . ?
O3 Mn1 Mn2 41.45(6) . . ?
O3 Mn1 Mn3 92.39(6) . . ?
O3 Mn1 O1 81.46(8) . . ?
O3 Mn1 O4 91.55(8) . . ?
O3 Mn1 O12 148.21(9) . . ?
O3 Mn1 N2 72.76(9) . . ?
O3 Mn1 N3 110.01(10) . . ?
O4 Mn1 Mn2 88.29(6) . . ?
O4 Mn1 Mn3 37.78(6) . . ?
O4 Mn1 N2 158.72(9) . . ?
O12 Mn1 Mn2 118.67(7) . . ?
O12 Mn1 Mn3 98.83(7) . . ?
O12 Mn1 O4 115.31(9) . . ?
O12 Mn1 N2 84.32(10) . . ?
O12 Mn1 N3 95.23(10) . . ?
N2 Mn1 Mn2 89.04(7) . . ?
N2 Mn1 Mn3 152.82(7) . . ?
N3 Mn1 Mn2 145.70(8) . . ?
N3 Mn1 Mn3 106.44(8) . . ?
N3 Mn1 O4 71.32(9) . . ?
N3 Mn1 N2 100.09(10) . . ?
Mn3 Mn4 Ca1 68.151(19) . . ?
O1 Mn4 Mn3 43.44(6) . . ?
O1 Mn4 Ca1 97.27(7) . . ?
O1 Mn4 O14 96.94(9) . . ?
O1 Mn4 O8 95.22(9) . . ?
O1 Mn4 O10 173.28(10) . . ?
O1 Mn4 O11 88.81(9) . . ?
O14 Mn4 Mn3 140.20(7) . . ?
O14 Mn4 Ca1 135.12(7) . . ?
O14 Mn4 O8 91.60(9) . . ?
O14 Mn4 O11 89.68(10) . . ?
O8 Mn4 Mn3 95.29(6) . . ?
O8 Mn4 Ca1 44.83(6) . . ?
O10 Mn4 Mn3 130.38(7) . . ?
O10 Mn4 Ca1 80.64(8) . . ?
O10 Mn4 O14 88.95(10) . . ?
O10 Mn4 O8 87.81(10) . . ?
O10 Mn4 O11 88.01(10) . . ?
O2 Mn4 Mn3 40.77(7) . . ?
O2 Mn4 Ca1 39.31(8) . . ?
O2 Mn4 O1 83.23(9) . . ?
O2 Mn4 O14 174.16(10) . . ?
O2 Mn4 O8 82.58(9) . . ?
O2 Mn4 O10 91.24(10) . . ?
O2 Mn4 O11 96.15(10) . . ?
O11 Mn4 Mn3 86.40(7) . . ?
O11 Mn4 Ca1 132.91(7) . . ?
O11 Mn4 O8 175.60(9) . . ?
Mn4 Ca1 Mn3 48.544(15) . . ?
O8 Ca1 Mn3 81.71(6) . . ?
O8 Ca1 Mn4 47.67(6) . . ?
O8 Ca1 C100 76.32(9) . . ?
O8 Ca1 C87 133.44(9) . . ?
O8 Ca1 C1 76.31(8) . . ?
O2 Ca1 Mn3 28.46(6) . . ?
O2 Ca1 Mn4 32.23(6) . . ?
O2 Ca1 O8 78.52(8) . . ?
O2 Ca1 O16 80.00(9) . . ?
O2 Ca1 O9 77.30(9) . . ?
O2 Ca1 O6 108.52(9) . . ?
O2 Ca1 C100 61.02(9) . . ?
O2 Ca1 C87 67.36(9) . . ?
O2 Ca1 C1 90.12(9) . . ?
O2 Ca1 O17 156.39(13) . . ?
O16 Ca1 Mn3 69.72(7) . . ?
O16 Ca1 Mn4 112.08(8) . . ?
O16 Ca1 O8 150.29(10) . . ?
O16 Ca1 O9 108.92(11) . . ?
O16 Ca1 O6 83.97(11) . . ?
O16 Ca1 C100 110.32(10) . . ?
O16 Ca1 C87 16.88(9) . . ?
O16 Ca1 C1 83.47(9) . . ?
O16 Ca1 O17 93.66(15) . . ?
O9 Ca1 Mn3 105.73(8) . . ?
O9 Ca1 Mn4 70.52(7) . . ?
O9 Ca1 O8 86.04(9) . . ?
O9 Ca1 C100 17.85(9) . . ?
O9 Ca1 C87 114.63(10) . . ?
O9 Ca1 C1 160.13(10) . . ?
O6 Ca1 Mn3 80.90(7) . . ?
O6 Ca1 Mn4 107.80(7) . . ?
O6 Ca1 O8 83.66(10) . . ?
O6 Ca1 O9 166.83(11) . . ?
O6 Ca1 C100 158.83(10) . . ?
O6 Ca1 C87 78.50(10) . . ?
O6 Ca1 C1 18.67(9) . . ?
O6 Ca1 O17 93.23(13) . . ?
C100 Ca1 Mn3 89.37(7) . . ?
C100 Ca1 Mn4 52.97(7) . . ?
C100 Ca1 C87 110.54(9) . . ?
C87 Ca1 Mn3 53.30(7) . . ?
C87 Ca1 Mn4 98.29(7) . . ?
C1 Ca1 Mn3 63.13(7) . . ?
C1 Ca1 Mn4 90.61(7) . . ?
C1 Ca1 C100 143.50(9) . . ?
C1 Ca1 C87 73.17(9) . . ?
O17 Ca1 Mn3 162.77(13) . . ?
O17 Ca1 Mn4 147.88(12) . . ?
O17 Ca1 O8 113.92(14) . . ?
O17 Ca1 O9 83.45(13) . . ?
O17 Ca1 C100 101.07(13) . . ?
O17 Ca1 C87 109.75(14) . . ?
O17 Ca1 C1 111.90(13) . . ?
Mn3 O1 Mn2 116.34(10) . . ?
Mn3 O1 Mn1 102.28(9) . . ?
Mn1 O1 Mn2 97.42(8) . . ?
Mn4 O1 Mn2 111.89(10) . . ?
Mn4 O1 Mn3 94.38(9) . . ?
Mn4 O1 Mn1 135.18(12) . . ?
C48 O13 Mn2 134.0(2) . . ?
Mn1 O3 Mn2 98.14(8) . . ?
C37 O3 Mn2 117.42(18) . . ?
C37 O3 Mn1 120.99(19) . . ?
Mn3 O4 Mn1 96.34(9) . . ?
C20 O4 Mn3 121.8(2) . . ?
C20 O4 Mn1 115.52(19) . . ?
C48 O14 Mn4 128.4(2) . . ?
Ca1 O8 Mn4 87.50(8) . . ?
C74 O8 Mn4 135.9(2) . . ?
C74 O8 Ca1 129.3(2) . . ?
C100 O10 Mn4 125.7(2) . . ?
C1 O5 Mn2 132.8(2) . . ?
C74 O7 Mn2 118.2(2) . . ?
C87 O15 Mn3 129.9(2) . . ?
C61 O12 Mn1 131.3(2) . . ?
Mn3 O2 Mn4 97.60(11) . . ?
Mn3 O2 Ca1 116.38(11) . . ?
Mn4 O2 Ca1 108.46(11) . . ?
C61 O11 Mn4 123.6(2) . . ?
C87 O16 Ca1 131.2(2) . . ?
C43 N2 Mn1 113.7(2) . . ?
C47 N2 Mn1 124.4(2) . . ?
C47 N2 C43 118.4(3) . . ?
C100 O9 Ca1 126.9(2) . . ?
C1 O6 Ca1 125.4(2) . . ?
C38 N1 Mn2 115.6(2) . . ?
C38 N1 C42 119.3(3) . . ?
C42 N1 Mn2 125.0(2) . . ?
C21 N3 Mn1 118.8(2) . . ?
C25 N3 Mn1 122.2(2) . . ?
C25 N3 C21 118.9(3) . . ?
C30 N4 Mn3 125.9(3) . . ?
C26 N4 Mn3 113.9(2) . . ?
C26 N4 C30 119.8(3) . . ?
C9 C8 C7 123.4(3) . . ?
C9 C8 C13 119.4(3) . . ?
C13 C8 C7 117.2(3) . . ?
C54 C49 C48 123.0(3) . . ?
C50 C49 C48 117.0(3) . . ?
C50 C49 C54 119.8(3) . . ?
O13 C48 O14 126.2(3) . . ?
O13 C48 C49 118.2(3) . . ?
O14 C48 C49 115.5(3) . . ?
O8 C74 C75 116.1(3) . . ?
O7 C74 O8 124.5(3) . . ?
O7 C74 C75 119.3(3) . . ?
C11 C12 C14 121.4(3) . . ?
C13 C12 C11 119.2(3) . . ?
C13 C12 C14 119.4(3) . . ?
N2 C43 C44 121.5(3) . . ?
N2 C43 C37 113.6(3) . . ?
C44 C43 C37 124.9(3) . . ?
C8 C9 H9 119.9 . . ?
C8 C9 C10 120.3(3) . . ?
C10 C9 H9 119.9 . . ?
C49 C54 C55 122.9(3) . . ?
C49 C54 C53 118.5(3) . . ?
C53 C54 C55 118.5(3) . . ?
N1 C38 C37 114.8(3) . . ?
N1 C38 C39 121.3(3) . . ?
C39 C38 C37 123.9(3) . . ?
C2 C7 C8 122.8(3) . . ?
C6 C7 C8 118.4(3) . . ?
C6 C7 C2 118.3(3) . . ?
O12 C61 C62 117.7(3) . . ?
O11 C61 O12 126.6(3) . . ?
O11 C61 C62 115.6(3) . . ?
C12 C11 H11 119.7 . . ?
C10 C11 C12 120.7(3) . . ?
C10 C11 H11 119.7 . . ?
C8 C13 H13 119.6 . . ?
C12 C13 C8 120.9(3) . . ?
C12 C13 H13 119.6 . . ?
N2 C47 H47 118.4 . . ?
N2 C47 C46 123.2(4) . . ?
C46 C47 H47 118.4 . . ?
C56 C55 C54 120.6(3) . . ?
C56 C55 C60 118.5(3) . . ?
C60 C55 C54 120.8(3) . . ?
C55 C56 H56 119.6 . . ?
C57 C56 C55 120.7(3) . . ?
C57 C56 H56 119.6 . . ?
C9 C10 C31 125.0(3) . . ?
C11 C10 C9 119.4(3) . . ?
C11 C10 C31 115.6(3) . . ?
C67 C62 C61 125.0(3) . . ?
C63 C62 C61 114.9(4) . . ?
C63 C62 C67 119.9(4) . . ?
C43 C44 H44 120.3 . . ?
C45 C44 C43 119.5(3) . . ?
C45 C44 H44 120.3 . . ?
C56 C57 H57 119.9 . . ?
C56 C57 C58 120.2(3) . . ?
C58 C57 H57 119.9 . . ?
C81 C82 H82 119.7 . . ?
C83 C82 H82 119.7 . . ?
C83 C82 C81 120.6(3) . . ?
C19 C14 C12 124.2(3) . . ?
C15 C14 C12 116.6(3) . . ?
C15 C14 C19 119.2(3) . . ?
O4 C20 C19 111.5(3) . . ?
O4 C20 C21 108.2(3) . . ?
O4 C20 C26 107.6(3) . . ?
C19 C20 C26 109.5(3) . . ?
C21 C20 C19 110.8(3) . . ?
C21 C20 C26 109.1(3) . . ?
C82 C81 C86 118.0(3) . . ?
C82 C81 C80 122.5(3) . . ?
C86 C81 C80 119.5(3) . . ?
C55 C60 H60 119.8 . . ?
C59 C60 C55 120.4(3) . . ?
C59 C60 H60 119.8 . . ?
C36 C31 C10 124.3(3) . . ?
C32 C31 C10 116.6(3) . . ?
C32 C31 C36 118.8(3) . . ?
O3 C37 C43 108.0(2) . . ?
O3 C37 C38 109.9(3) . . ?
O3 C37 C36 112.2(2) . . ?
C38 C37 C43 108.4(2) . . ?
C38 C37 C36 109.1(2) . . ?
C36 C37 C43 109.1(3) . . ?
O10 C100 Ca1 94.7(2) . . ?
O10 C100 C101 114.8(3) . . ?
O9 C100 Ca1 35.21(17) . . ?
O9 C100 O10 125.3(3) . . ?
O9 C100 C101 119.8(3) . . ?
C101 C100 Ca1 143.5(2) . . ?
C14 C19 C20 121.5(3) . . ?
C18 C19 C14 117.7(3) . . ?
C18 C19 C20 120.8(3) . . ?
C49 C50 H50 119.4 . . ?
C51 C50 C49 121.1(3) . . ?
C51 C50 H50 119.4 . . ?
C54 C53 H53 119.4 . . ?
C52 C53 C54 121.2(3) . . ?
C52 C53 H53 119.4 . . ?
N3 C21 C20 115.6(3) . . ?
N3 C21 C22 121.3(4) . . ?
C22 C21 C20 123.1(3) . . ?
O15 C87 Ca1 94.4(2) . . ?
O15 C87 C88 116.0(3) . . ?
O16 C87 Ca1 31.93(16) . . ?
O16 C87 O15 126.3(3) . . ?
O16 C87 C88 117.6(3) . . ?
C88 C87 Ca1 149.4(3) . . ?
C14 C15 H15 119.0 . . ?
C16 C15 C14 122.1(3) . . ?
C16 C15 H15 119.0 . . ?
C7 C2 C1 122.9(3) . . ?
C3 C2 C7 119.2(3) . . ?
C3 C2 C1 117.8(4) . . ?
C36 C35 H35 119.1 . . ?
C34 C35 H35 119.1 . . ?
C34 C35 C36 121.9(3) . . ?
C2 C3 H3 119.2 . . ?
C4 C3 C2 121.6(4) . . ?
C4 C3 H3 119.2 . . ?
N1 C42 H42 118.8 . . ?
N1 C42 C41 122.4(4) . . ?
C41 C42 H42 118.8 . . ?
O5 C1 Ca1 88.9(2) . . ?
O5 C1 C2 118.4(3) . . ?
O6 C1 Ca1 35.94(18) . . ?
O6 C1 O5 124.4(3) . . ?
O6 C1 C2 117.2(3) . . ?
C2 C1 Ca1 152.4(2) . . ?
C44 C45 H45 120.5 . . ?
C46 C45 C44 119.1(3) . . ?
C46 C45 H45 120.5 . . ?
C31 C36 C37 121.4(3) . . ?
C35 C36 C31 118.4(3) . . ?
C35 C36 C37 120.2(3) . . ?
C81 C86 H86 119.3 . . ?
C85 C86 C81 121.4(3) . . ?
C85 C86 H86 119.3 . . ?
C15 C16 H16 120.6 . . ?
C17 C16 C15 118.8(3) . . ?
C17 C16 H16 120.6 . . ?
C80 C75 C74 124.2(3) . . ?
C76 C75 C74 116.1(3) . . ?
C76 C75 C80 119.6(3) . . ?
C38 C39 H39 120.6 . . ?
C40 C39 C38 118.8(3) . . ?
C40 C39 H39 120.6 . . ?
C75 C80 C81 125.5(3) . . ?
C79 C80 C81 116.8(3) . . ?
C79 C80 C75 117.7(3) . . ?
N4 C30 H30 118.9 . . ?
N4 C30 C29 122.3(4) . . ?
C29 C30 H30 118.9 . . ?
C75 C76 H76 119.2 . . ?
C77 C76 C75 121.5(4) . . ?
C77 C76 H76 119.2 . . ?
C62 C67 C68 123.9(3) . . ?
C66 C67 C62 117.2(4) . . ?
C66 C67 C68 118.7(4) . . ?
C35 C34 H34 120.2 . . ?
C33 C34 C35 119.7(4) . . ?
C33 C34 H34 120.2 . . ?
C47 C46 H46 120.8 . . ?
C45 C46 C47 118.3(3) . . ?
C45 C46 H46 120.8 . . ?
C57 C58 H58 120.3 . . ?
C59 C58 C57 119.4(3) . . ?
C59 C58 H58 120.3 . . ?
C7 C6 H6 119.5 . . ?
C5 C6 C7 120.9(4) . . ?
C5 C6 H6 119.5 . . ?
C60 C59 H59 119.7 . . ?
C58 C59 C60 120.7(3) . . ?
C58 C59 H59 119.7 . . ?
C113 O17 Ca1 122.3(5) . . ?
C113 O17 C116 110.9(7) . . ?
C116 O17 Ca1 120.5(5) . . ?
C31 C32 H32 118.9 . . ?
C33 C32 C31 122.1(3) . . ?
C33 C32 H32 118.9 . . ?
C26 C27 H27 121.0 . . ?
C28 C27 H27 121.0 . . ?
C28 C27 C26 117.9(4) . . ?
C39 C40 H40 120.3 . . ?
C41 C40 C39 119.4(3) . . ?
C41 C40 H40 120.3 . . ?
C42 C41 H41 120.6 . . ?
C40 C41 C42 118.7(3) . . ?
C40 C41 H41 120.6 . . ?
C50 C51 H51 120.3 . . ?
C52 C51 C50 119.4(3) . . ?
C52 C51 H51 120.3 . . ?
C16 C17 H17 120.0 . . ?
C16 C17 C18 120.0(3) . . ?
C18 C17 H17 120.0 . . ?
C6 C5 H5 119.8 . . ?
C4 C5 C6 120.4(4) . . ?
C4 C5 H5 119.8 . . ?
C82 C83 H83 119.7 . . ?
C82 C83 C84 120.6(4) . . ?
C84 C83 H83 119.7 . . ?
C53 C52 H52 120.0 . . ?
C51 C52 C53 120.0(3) . . ?
C51 C52 H52 120.0 . . ?
C19 C18 H18 118.9 . . ?
C17 C18 C19 122.3(3) . . ?
C17 C18 H18 118.9 . . ?
N4 C26 C20 112.9(3) . . ?
N4 C26 C27 121.6(3) . . ?
C27 C26 C20 125.5(4) . . ?
C80 C79 H79 119.0 . . ?
C78 C79 C80 122.0(4) . . ?
C78 C79 H79 119.0 . . ?
C86 C85 H85 120.1 . . ?
C84 C85 C86 119.8(4) . . ?
C84 C85 H85 120.1 . . ?
C76 C77 H77 120.4 . . ?
C76 C77 C78 119.2(4) . . ?
C78 C77 H77 120.4 . . ?
C62 C63 H63 119.5 . . ?
C64 C63 C62 121.0(5) . . ?
C64 C63 H63 119.5 . . ?
C30 C29 H29 120.8 . . ?
C28 C29 C30 118.3(4) . . ?
C28 C29 H29 120.8 . . ?
C69 C68 C67 121.8(4) . . ?
C69 C68 C73 117.6(5) . . ?
C73 C68 C67 120.5(4) . . ?
C95 C94 C93 121.3(4) . . ?
C95 C94 C99 117.1(4) . . ?
C99 C94 C93 121.5(4) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 C3 119.5(4) . . ?
C5 C4 H4 120.2 . . ?
N3 C25 H25 118.4 . . ?
N3 C25 C24 123.2(4) . . ?
C24 C25 H25 118.4 . . ?
C102 C101 C100 117.3(4) . . ?
C102 C101 C106 120.7(4) . . ?
C106 C101 C100 121.7(4) . . ?
C83 C84 H84 120.2 . . ?
C85 C84 C83 119.6(4) . . ?
C85 C84 H84 120.2 . . ?
C34 C33 H33 120.4 . . ?
C32 C33 C34 119.2(3) . . ?
C32 C33 H33 120.4 . . ?
C27 C28 H28 120.0 . . ?
C29 C28 C27 120.0(4) . . ?
C29 C28 H28 120.0 . . ?
C79 C78 C77 119.9(4) . . ?
C79 C78 H78 120.0 . . ?
C77 C78 H78 120.0 . . ?
C88 C89 H89 119.5 . . ?
C88 C89 C90 121.1(4) . . ?
C90 C89 H89 119.5 . . ?
C21 C22 H22 120.6 . . ?
C23 C22 C21 118.7(4) . . ?
C23 C22 H22 120.6 . . ?
C68 C69 H69 119.5 . . ?
C68 C69 C70 121.0(4) . . ?
C70 C69 H69 119.5 . . ?
C68 C73 H73 119.7 . . ?
C72 C73 C68 120.6(5) . . ?
C72 C73 H73 119.7 . . ?
C89 C88 C87 117.4(3) . . ?
C89 C88 C93 120.2(4) . . ?
C93 C88 C87 122.1(4) . . ?
C94 C95 H95 119.3 . . ?
C96 C95 C94 121.5(5) . . ?
C96 C95 H95 119.3 . . ?
C88 C93 C94 123.4(4) . . ?
C92 C93 C94 118.9(4) . . ?
C92 C93 C88 117.7(4) . . ?
C101 C102 H102 119.9 . . ?
C101 C102 C103 120.1(5) . . ?
C103 C102 H102 119.9 . . ?
C73 C72 H72 119.6 . . ?
C71 C72 C73 120.9(5) . . ?
C71 C72 H72 119.6 . . ?
C25 C24 H24 121.1 . . ?
C23 C24 C25 117.7(4) . . ?
C23 C24 H24 121.1 . . ?
C22 C23 H23 119.9 . . ?
C24 C23 C22 120.1(4) . . ?
C24 C23 H23 119.9 . . ?
C94 C99 H99 119.7 . . ?
C94 C99 C98 120.6(5) . . ?
C98 C99 H99 119.7 . . ?
C101 C106 C107 122.6(5) . . ?
C105 C106 C101 117.5(6) . . ?
C105 C106 C107 119.8(5) . . ?
C95 C96 H96 119.6 . . ?
C97 C96 C95 120.7(5) . . ?
C97 C96 H96 119.6 . . ?
C69 C70 H70 120.0 . . ?
C71 C70 C69 119.9(6) . . ?
C71 C70 H70 120.0 . . ?
C67 C66 H66 119.0 . . ?
C65 C66 C67 122.0(5) . . ?
C65 C66 H66 119.0 . . ?
C63 C64 H64 120.2 . . ?
C65 C64 C63 119.7(5) . . ?
C65 C64 H64 120.2 . . ?
C89 C90 H90 120.4 . . ?
C91 C90 C89 119.2(5) . . ?
C91 C90 H90 120.4 . . ?
C96 C97 H97 120.6 . . ?
C98 C97 C96 118.9(5) . . ?
C98 C97 H97 120.6 . . ?
C93 C92 H92 119.2 . . ?
C91 C92 C93 121.6(4) . . ?
C91 C92 H92 119.2 . . ?
C99 C98 H98 119.4 . . ?
C97 C98 C99 121.1(5) . . ?
C97 C98 H98 119.4 . . ?
C108 C107 C106 121.3(5) . . ?
C112 C107 C106 120.8(6) . . ?
C112 C107 C108 117.8(6) . . ?
C107 C108 H108 119.1 . . ?
C109 C108 C107 121.8(5) . . ?
C109 C108 H108 119.1 . . ?
C72 C71 C70 120.0(6) . . ?
C72 C71 H71 120.0 . . ?
C70 C71 H71 120.0 . . ?
C90 C91 C92 120.1(4) . . ?
C90 C91 H91 120.0 . . ?
C92 C91 H91 120.0 . . ?
C66 C65 H65 119.9 . . ?
C64 C65 C66 120.1(4) . . ?
C64 C65 H65 119.9 . . ?
C102 C103 H103 120.6 . . ?
C104 C103 C102 118.9(6) . . ?
C104 C103 H103 120.6 . . ?
C108 C109 H109 120.7 . . ?
C110 C109 C108 118.5(7) . . ?
C110 C109 H109 120.7 . . ?
C103 C104 H104 119.4 . . ?
C105 C104 C103 121.2(5) . . ?
C105 C104 H104 119.4 . . ?
C106 C105 H105 119.3 . . ?
C104 C105 C106 121.4(6) . . ?
C104 C105 H105 119.3 . . ?
C107 C112 H112 119.3 . . ?
C111 C112 C107 121.4(7) . . ?
C111 C112 H112 119.3 . . ?
H11A C115 H11B 108.8 . . ?
C116 C115 H11A 110.7 . . ?
C116 C115 H11B 110.7 . . ?
C114 C115 H11A 110.7 . . ?
C114 C115 H11B 110.7 . . ?
C114 C115 C116 105.3(7) . . ?
H11I C117 H11J 108.1 . . ?
H11K C117 H11L 107.1 . . ?
Cl4 C117 H11I 109.6 . . ?
Cl4 C117 H11J 109.6 . . ?
Cl2 C117 H11I 109.6 . . ?
Cl2 C117 H11J 109.6 . . ?
Cl2 C117 Cl4 110.22(17) . . ?
Cl3 C117 H11K 107.8 . . ?
Cl3 C117 H11L 107.8 . . ?
Cl3 C117 Cl1 118.0(3) . . ?
Cl1 C117 H11K 107.8 . . ?
Cl1 C117 H11L 107.8 . . ?
C109 C110 H110 119.7 . . ?
C109 C110 C111 120.7(8) . . ?
C111 C110 H110 119.7 . . ?
O17 C113 H11C 110.8 . . ?
O17 C113 H11D 110.8 . . ?
O17 C113 C114 104.9(6) . . ?
H11C C113 H11D 108.8 . . ?
C114 C113 H11C 110.8 . . ?
C114 C113 H11D 110.8 . . ?
O17 C116 C115 99.4(7) . . ?
O17 C116 H11E 111.9 . . ?
O17 C116 H11F 111.9 . . ?
C115 C116 H11E 111.9 . . ?
C115 C116 H11F 111.9 . . ?
H11E C116 H11F 109.6 . . ?
C112 C111 C110 119.8(7) . . ?
C112 C111 H111 120.1 . . ?
C110 C111 H111 120.1 . . ?
C115 C114 C113 99.2(7) . . ?
C115 C114 H11G 111.9 . . ?
C115 C114 H11H 111.9 . . ?
C113 C114 H11G 111.9 . . ?
C113 C114 H11H 111.9 . . ?
H11G C114 H11H 109.6 . . ?
Cl6 C119 Cl5 111.7(8) . . ?
Cl6 C119 H11M 109.3 . . ?
Cl6 C119 H11N 109.3 . . ?
Cl5 C119 H11M 109.3 . . ?
Cl5 C119 H11N 109.3 . . ?
H11M C119 H11N 107.9 . . ?
C120 O18 C123 109.5(5) . . ?
O18 C123 H12A 112.1 . . ?
O18 C123 H12B 112.1 . . ?
O18 C123 C122 98.4(3) . . ?
H12A C123 H12B 109.7 . . ?
C122 C123 H12A 112.1 . . ?
C122 C123 H12B 112.1 . . ?
O18 C120 H12C 113.2 . . ?
O18 C120 H12D 113.3 . . ?
O18 C120 C121 92.2(3) . . ?
H12C C120 H12D 110.6 . . ?
C121 C120 H12C 113.3 . . ?
C121 C120 H12D 113.3 . . ?
C120 C121 H12E 107.9 . . ?
C120 C121 H12F 107.9 . . ?
H12E C121 H12F 107.2 . . ?
C122 C121 C120 117.6(3) . . ?
C122 C121 H12E 107.9 . . ?
C122 C121 H12F 107.9 . . ?
C123 C122 H12G 111.7 . . ?
C123 C122 H12H 111.7 . . ?
C121 C122 C123 100.4(4) . . ?
C121 C122 H12G 111.7 . . ?
C121 C122 H12H 111.7 . . ?
H12G C122 H12H 109.4 . . ?
Cl6 C118 Cl5 100.8(14) . . ?
Cl6 C118 H11O 111.6 . . ?
Cl6 C118 H11P 111.6 . . ?
Cl5 C118 H11O 111.6 . . ?
Cl5 C118 H11P 111.6 . . ?
H11O C118 H11P 109.4 . . ?

_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 1540540'
_audit_update_record             
;
2017-03-27 deposited with the CCDC.
2017-04-25 downloaded from the CCDC.
;
_audit_creation_date             2017-03-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.02 svn.r3394 for OlexSys, GUI svn.r5324)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         
'C116 H84 Mn5 N4 O17, 0.51(C4 H10 O), 0.49(C4 H8 O1), 2(C4 O)'
_chemical_formula_sum            'C128 H93.03 Mn5 N4 O20'
_chemical_formula_weight         2281.79
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      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                   14.7524(8)
_cell_length_b                   16.2906(8)
_cell_length_c                   22.1991(12)
_cell_angle_alpha                90.350(2)
_cell_angle_beta                 98.124(2)
_cell_angle_gamma                92.207(2)
_cell_volume                     5277.2(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9147
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      32.363
_cell_measurement_theta_min      2.477
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.658
_exptl_absorpt_correction_T_max  0.7465
_exptl_absorpt_correction_T_min  0.7174
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0540 before and 0.0455 after correction. The Ratio of minimum to maximum transmission is 0.9610. The λ/2 correction factor is 0.00150.'
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.436
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2348
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   0.7465
_exptl_transmission_factor_min   0.7174
_diffrn_reflns_av_R_equivalents  0.0384
_diffrn_reflns_av_unetI/netI     0.0461
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            130593
_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         30.508
_diffrn_reflns_theta_min         2.156
_diffrn_ambient_temperature      100.04
_diffrn_detector_area_resol_mean 10.24
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 VENTURE Kappa Duo PHOTON 100 CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'I\mS HB micro-focus sealed tube'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                24566
_reflns_number_total             32156
_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       ?
_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  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.689
_refine_diff_density_min         -1.102
_refine_diff_density_rms         0.100
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1412
_refine_ls_number_reflns         32156
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0779
_refine_ls_R_factor_gt           0.0526
_refine_ls_restrained_S_all      1.027
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0618P)²+7.8870P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1259
_refine_ls_wR_factor_ref         0.1394
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Sof(C124)=Sof(H12D)=Sof(H12E)=Sof(C122)=Sof(H12F)=Sof(H12G)=Sof(C121)=
 Sof(H12H)=Sof(H12I)=Sof(O18)=Sof(C123)=Sof(H12J)=Sof(H12K)=1-FVAR(1)
 Sof(O17)=Sof(C118)=Sof(H11I)=Sof(H11J)=Sof(H11K)=Sof(C119)=Sof(H11L)=
 Sof(H11M)=Sof(C120)=Sof(H12A)=Sof(H12B)=Sof(H12C)=Sof(C117)=Sof(H11N)=
 Sof(H11O)=FVAR(1)
3.a Secondary CH2 refined with riding coordinates:
 C114(H11A,H11B), C113(H11C,H11D), C116(H11E,H11F), C115(H11G,H11H), C119(H11L,
 H11M), C117(H11N,H11O), C124(H12D,H12E), C122(H12F,H12G), C121(H12H,H12I),
 C123(H12J,H12K)
3.b Aromatic/amide H refined with riding coordinates:
 C11(H11), C13(H13), C9(H9), C15(H15), C39(H39), C108(H108), C3(H3), C42(H42),
 C25(H25), C47(H47), C6(H6), C35(H35), C95(H95), C40(H40), C112(H112), C5(H5),
 C23(H23), C41(H41), C45(H45), C16(H16), C18(H18), C63(H63), C22(H22),
 C102(H102), C99(H99), C44(H44), C89(H89), C98(H98), C17(H17), C76(H76),
 C27(H27), C92(H92), C96(H96), C24(H24), C46(H46), C97(H97), C32(H32), C56(H56),
  C104(H104), C105(H105), C4(H4), C109(H109), C34(H34), C77(H77), C50(H50),
 C110(H110), C111(H111), C90(H90), C103(H103), C30(H30), C69(H69), C86(H86),
 C79(H79), C91(H91), C78(H78), C33(H33), C82(H82), C28(H28), C66(H66), C64(H64),
  C57(H57), C84(H84), C60(H60), C71(H71), C70(H70), C85(H85), C58(H58),
 C72(H72), C73(H73), C83(H83), C29(H29), C53(H53), C51(H51), C65(H65), C59(H59),
  C52(H52)
3.c Idealised Me refined as rotating group:
 C118(H11I,H11J,H11K), C120(H12A,H12B,H12C)
;
_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
Mn2 Mn 0.44658(2) 0.75180(2) 0.20711(2) 0.01109(7) Uani 1 1 d . . . . .
Mn3 Mn 0.29986(2) 0.77154(2) 0.31194(2) 0.01107(7) Uani 1 1 d . . . . .
Mn4 Mn 0.26140(2) 0.64160(2) 0.22974(2) 0.01203(7) Uani 1 1 d . . . . .
Mn1 Mn 0.26609(2) 0.85863(2) 0.18517(2) 0.01175(7) Uani 1 1 d . . . . .
Mn5 Mn 0.37574(2) 0.59117(2) 0.35744(2) 0.01493(7) Uani 1 1 d . . . . .
O1 O 0.30965(10) 0.74847(9) 0.22868(6) 0.0114(3) Uani 1 1 d . . . . .
O3 O 0.40833(10) 0.87452(9) 0.18279(6) 0.0120(3) Uani 1 1 d . . . . .
O10 O 0.20207(11) 0.53361(9) 0.23904(7) 0.0173(3) Uani 1 1 d . . . . .
O12 O 0.25928(11) 0.61899(9) 0.14192(7) 0.0164(3) Uani 1 1 d . . . . .
O2 O 0.27261(10) 0.66137(9) 0.31314(7) 0.0130(3) Uani 1 1 d . . . . .
O11 O 0.37650(11) 0.70095(9) 0.12047(7) 0.0168(3) Uani 1 1 d . . . . .
O4 O 0.28819(10) 0.88512(9) 0.28706(7) 0.0120(3) Uani 1 1 d . . . . .
O16 O 0.33103(11) 0.78319(9) 0.40218(7) 0.0166(3) Uani 1 1 d . . . . .
O7 O 0.51895(11) 0.63843(9) 0.21701(7) 0.0179(3) Uani 1 1 d . . . . .
O8 O 0.40548(11) 0.57830(10) 0.25950(7) 0.0171(3) Uani 1 1 d . . . . .
O5 O 0.46765(10) 0.76272(9) 0.30897(7) 0.0152(3) Uani 1 1 d . . . . .
O13 O 0.12342(11) 0.69137(10) 0.21061(7) 0.0180(3) Uani 1 1 d . . . . .
O14 O 0.13773(11) 0.79548(10) 0.14650(7) 0.0190(3) Uani 1 1 d . . . . .
O6 O 0.50665(11) 0.65958(10) 0.37199(8) 0.0195(3) Uani 1 1 d . . . . .
O9 O 0.26592(12) 0.49580(10) 0.33206(8) 0.0235(4) Uani 1 1 d . . . . .
O15 O 0.34495(12) 0.65462(10) 0.43826(7) 0.0202(3) Uani 1 1 d . . . . .
O00M O 0.43506(13) 0.49323(11) 0.41308(9) 0.0281(4) Uani 1 1 d . . . . .
N4 N 0.15636(12) 0.80225(12) 0.32469(8) 0.0160(4) Uani 1 1 d . . . . .
N1 N 0.55386(12) 0.80292(11) 0.15359(8) 0.0145(3) Uani 1 1 d . . . . .
N2 N 0.28551(13) 0.87734(11) 0.08432(8) 0.0163(4) Uani 1 1 d . . . . .
N3 N 0.20461(14) 0.97767(12) 0.20146(9) 0.0192(4) Uani 1 1 d . . . . .
C12 C 0.42751(14) 0.98116(13) 0.34717(10) 0.0137(4) Uani 1 1 d . . . . .
C101 C 0.27727(16) 0.63989(13) 0.03856(10) 0.0171(4) Uani 1 1 d . . . . .
C38 C 0.37366(15) 0.88397(13) 0.07516(10) 0.0146(4) Uani 1 1 d . . . . .
C87 C 0.48269(15) 0.57803(13) 0.24044(10) 0.0151(4) Uani 1 1 d . . . . .
C11 C 0.42813(15) 1.01978(13) 0.29147(10) 0.0150(4) Uani 1 1 d . . . . .
H11 H 0.3831 1.0585 0.2785 0.018 Uiso 1 1 calc R . . . .
C20 C 0.22380(14) 0.93533(13) 0.30783(10) 0.0136(4) Uani 1 1 d . . . . .
C106 C 0.33979(16) 0.63137(13) -0.00318(10) 0.0182(4) Uani 1 1 d . . . . .
C13 C 0.49626(14) 0.92749(13) 0.36661(10) 0.0138(4) Uani 1 1 d . . . . .
H13 H 0.4970 0.9015 0.4049 0.017 Uiso 1 1 calc R . . . .
C100 C 0.30850(15) 0.65454(12) 0.10571(10) 0.0140(4) Uani 1 1 d . . . . .
C9 C 0.56337(15) 0.94915(13) 0.27484(10) 0.0151(4) Uani 1 1 d . . . . .
H9 H 0.6099 0.9390 0.2505 0.018 Uiso 1 1 calc R . . . .
C8 C 0.56422(14) 0.91099(13) 0.33100(10) 0.0138(4) Uani 1 1 d . . . . .
C7 C 0.63568(14) 0.85324(14) 0.35643(9) 0.0149(4) Uani 1 1 d . . . . .
C31 C 0.48256(15) 1.04381(13) 0.19412(10) 0.0158(4) Uani 1 1 d . . . . .
C15 C 0.38637(15) 1.03181(13) 0.44376(10) 0.0165(4) Uani 1 1 d . . . . .
H15 H 0.4499 1.0446 0.4549 0.020 Uiso 1 1 calc R . . . .
C48 C 0.09981(14) 0.73002(14) 0.16276(10) 0.0165(4) Uani 1 1 d . . . . .
C61 C 0.20053(16) 0.49937(13) 0.29051(11) 0.0183(4) Uani 1 1 d . . . . .
C19 C 0.26203(15) 0.97627(13) 0.36980(10) 0.0141(4) Uani 1 1 d . . . . .
C2 C 0.61379(14) 0.77164(13) 0.37174(10) 0.0147(4) Uani 1 1 d . . . . .
C14 C 0.35580(15) 0.99639(13) 0.38638(10) 0.0140(4) Uani 1 1 d . . . . .
C26 C 0.19704(15) 1.00029(13) 0.25901(10) 0.0171(4) Uani 1 1 d . . . . .
C74 C 0.33072(15) 0.72900(14) 0.44355(10) 0.0168(4) Uani 1 1 d . . . . .
C10 C 0.49372(15) 1.00252(13) 0.25450(10) 0.0155(4) Uani 1 1 d . . . . .
C21 C 0.13732(14) 0.88083(14) 0.31412(10) 0.0158(4) Uani 1 1 d . . . . .
C39 C 0.39905(17) 0.87025(14) 0.01789(10) 0.0192(4) Uani 1 1 d . . . . .
H39 H 0.4618 0.8741 0.0124 0.023 Uiso 1 1 calc R . . . .
C108 C 0.46900(16) 0.56488(14) 0.06137(10) 0.0189(4) Uani 1 1 d . . . . .
H108 H 0.4254 0.5349 0.0812 0.023 Uiso 1 1 calc R . . . .
C3 C 0.68041(15) 0.72625(14) 0.40722(10) 0.0185(4) Uani 1 1 d . . . . .
H3 H 0.6650 0.6722 0.4192 0.022 Uiso 1 1 calc R . . . .
C42 C 0.22127(16) 0.85825(14) 0.03671(11) 0.0201(4) Uani 1 1 d . . . . .
H42 H 0.1591 0.8533 0.0434 0.024 Uiso 1 1 calc R . . . .
C25 C 0.08886(16) 0.74813(15) 0.33330(11) 0.0215(5) Uani 1 1 d . . . . .
H25 H 0.1030 0.6923 0.3403 0.026 Uiso 1 1 calc R . . . .
C47 C 0.63316(15) 0.76745(15) 0.14873(11) 0.0198(4) Uani 1 1 d . . . . .
H47 H 0.6439 0.7152 0.1665 0.024 Uiso 1 1 calc R . . . .
C107 C 0.43921(16) 0.62060(14) 0.01617(10) 0.0189(4) Uani 1 1 d . . . . .
C1 C 0.52218(14) 0.72841(13) 0.34952(10) 0.0146(4) Uani 1 1 d . . . . .
C37 C 0.44129(14) 0.90888(13) 0.13280(9) 0.0133(4) Uani 1 1 d . . . . .
C43 C 0.53683(15) 0.87585(13) 0.12732(10) 0.0148(4) Uani 1 1 d . . . . .
C6 C 0.72549(15) 0.88412(14) 0.37348(10) 0.0180(4) Uani 1 1 d . . . . .
H6 H 0.7418 0.9381 0.3618 0.022 Uiso 1 1 calc R . . . .
C93 C 0.62507(15) 0.48887(14) 0.24057(10) 0.0172(4) Uani 1 1 d . . . . .
C35 C 0.42950(17) 1.05236(14) 0.08648(11) 0.0199(4) Uani 1 1 d . . . . .
H35 H 0.4064 1.0263 0.0487 0.024 Uiso 1 1 calc R . . . .
C88 C 0.53109(15) 0.49726(13) 0.24503(10) 0.0168(4) Uani 1 1 d . . . . .
C95 C 0.70475(15) 0.62298(14) 0.27808(11) 0.0194(4) Uani 1 1 d . . . . .
H95 H 0.6672 0.6250 0.3094 0.023 Uiso 1 1 calc R . . . .
C36 C 0.45109(15) 1.00374(13) 0.13812(10) 0.0155(4) Uani 1 1 d . . . . .
C40 C 0.33196(18) 0.85086(15) -0.03094(11) 0.0233(5) Uani 1 1 d . . . . .
H40 H 0.3481 0.8415 -0.0703 0.028 Uiso 1 1 calc R . . . .
C112 C 0.50425(18) 0.66356(15) -0.01247(12) 0.0249(5) Uani 1 1 d . . . . .
H112 H 0.4850 0.7014 -0.0436 0.030 Uiso 1 1 calc R . . . .
C5 C 0.79156(15) 0.83765(16) 0.40717(11) 0.0213(5) Uani 1 1 d . . . . .
H5 H 0.8523 0.8597 0.4179 0.026 Uiso 1 1 calc R . . . .
C94 C 0.69259(15) 0.55782(14) 0.23586(10) 0.0174(4) Uani 1 1 d . . . . .
C23 C -0.02135(16) 0.85119(18) 0.31885(12) 0.0269(5) Uani 1 1 d . . . . .
H23 H -0.0828 0.8678 0.3159 0.032 Uiso 1 1 calc R . . . .
C41 C 0.24101(18) 0.84541(15) -0.02149(11) 0.0228(5) Uani 1 1 d . . . . .
H41 H 0.1935 0.8331 -0.0542 0.027 Uiso 1 1 calc R . . . .
C45 C 0.68376(17) 0.88066(16) 0.09284(12) 0.0256(5) Uani 1 1 d . . . . .
H45 H 0.7286 0.9079 0.0725 0.031 Uiso 1 1 calc R . . . .
C49 C 0.02162(15) 0.68976(16) 0.11952(11) 0.0219(5) Uani 1 1 d . . . . .
C16 C 0.32640(17) 1.04867(14) 0.48476(10) 0.0202(4) Uani 1 1 d . . . . .
H16 H 0.3484 1.0734 0.5232 0.024 Uiso 1 1 calc R . . . .
C18 C 0.20284(16) 0.99318(14) 0.41199(11) 0.0191(4) Uani 1 1 d . . . . .
H18 H 0.1393 0.9799 0.4016 0.023 Uiso 1 1 calc R . . . .
C75 C 0.31584(17) 0.76108(14) 0.50535(10) 0.0197(4) Uani 1 1 d . . . . .
C63 C 0.03344(18) 0.51358(17) 0.28607(12) 0.0274(5) Uani 1 1 d . . . . .
H63 H 0.0409 0.5627 0.2642 0.033 Uiso 1 1 calc R . . . .
C22 C 0.04815(16) 0.90761(16) 0.30959(11) 0.0224(5) Uani 1 1 d . . . . .
H22 H 0.0352 0.9632 0.3004 0.027 Uiso 1 1 calc R . . . .
C102 C 0.18420(17) 0.64430(15) 0.01772(11) 0.0225(5) Uani 1 1 d . . . . .
H102 H 0.1420 0.6484 0.0461 0.027 Uiso 1 1 calc R . . . .
C99 C 0.74987(16) 0.55590(15) 0.19096(11) 0.0214(5) Uani 1 1 d . . . . .
H99 H 0.7433 0.5117 0.1624 0.026 Uiso 1 1 calc R . . . .
C44 C 0.60134(16) 0.91670(15) 0.09695(11) 0.0211(5) Uani 1 1 d . . . . .
H44 H 0.5889 0.9687 0.0793 0.025 Uiso 1 1 calc R . . . .
C89 C 0.47672(17) 0.42692(14) 0.25233(12) 0.0242(5) Uani 1 1 d . . . . .
H89 H 0.4139 0.4324 0.2561 0.029 Uiso 1 1 calc R . . . .
C98 C 0.81625(16) 0.61762(17) 0.18751(12) 0.0253(5) Uani 1 1 d . . . . .
H98 H 0.8545 0.6156 0.1566 0.030 Uiso 1 1 calc R . . . .
C17 C 0.23408(17) 1.02885(15) 0.46864(11) 0.0214(5) Uani 1 1 d . . . . .
H17 H 0.1921 1.0396 0.4962 0.026 Uiso 1 1 calc R . . . .
C76 C 0.35400(18) 0.83866(15) 0.52273(11) 0.0233(5) Uani 1 1 d . . . . .
H76 H 0.3806 0.8712 0.4939 0.028 Uiso 1 1 calc R . . . .
C27 C 0.16455(18) 1.07676(15) 0.27188(12) 0.0261(5) Uani 1 1 d . . . . .
H27 H 0.1592 1.0920 0.3126 0.031 Uiso 1 1 calc R . . . .
C62 C 0.10812(17) 0.46404(15) 0.30129(11) 0.0225(5) Uani 1 1 d . . . . .
C92 C 0.65904(17) 0.40971(15) 0.24243(12) 0.0233(5) Uani 1 1 d . . . . .
H92 H 0.7219 0.4033 0.2391 0.028 Uiso 1 1 calc R . . . .
C96 C 0.77116(17) 0.68437(16) 0.27431(12) 0.0246(5) Uani 1 1 d . . . . .
H96 H 0.7787 0.7285 0.3030 0.030 Uiso 1 1 calc R . . . .
C24 C -0.00067(17) 0.77083(17) 0.33229(11) 0.0261(5) Uani 1 1 d . . . . .
H24 H -0.0469 0.7320 0.3406 0.031 Uiso 1 1 calc R . . . .
C46 C 0.70032(17) 0.80441(16) 0.11861(12) 0.0257(5) Uani 1 1 d . . . . .
H46 H 0.7560 0.7781 0.1158 0.031 Uiso 1 1 calc R . . . .
C97 C 0.82682(17) 0.68209(17) 0.22898(12) 0.0258(5) Uani 1 1 d . . . . .
H97 H 0.8720 0.7246 0.2265 0.031 Uiso 1 1 calc R . . . .
C55 C -0.05337(16) 0.82187(19) 0.08363(12) 0.0296(6) Uani 1 1 d . . . . .
C32 C 0.49463(19) 1.12948(14) 0.19532(11) 0.0244(5) Uani 1 1 d . . . . .
H32 H 0.5168 1.1564 0.2329 0.029 Uiso 1 1 calc R . . . .
C56 C -0.04528(16) 0.86533(17) 0.13863(13) 0.0284(6) Uani 1 1 d . . . . .
H56 H -0.0327 0.8365 0.1758 0.034 Uiso 1 1 calc R . . . .
C67 C 0.09708(19) 0.38950(16) 0.33122(12) 0.0272(5) Uani 1 1 d . . . . .
C104 C 0.21367(19) 0.63585(16) -0.08579(11) 0.0280(5) Uani 1 1 d . . . . .
H104 H 0.1923 0.6356 -0.1282 0.034 Uiso 1 1 calc R . . . .
C81 C 0.22644(19) 0.63141(16) 0.53184(12) 0.0271(5) Uani 1 1 d . . . . .
C105 C 0.30605(18) 0.62937(15) -0.06532(11) 0.0245(5) Uani 1 1 d . . . . .
H105 H 0.3474 0.6234 -0.0940 0.029 Uiso 1 1 calc R . . . .
C68 C 0.17223(19) 0.33081(15) 0.34346(13) 0.0276(5) Uani 1 1 d . . . . .
C4 C 0.76827(16) 0.75918(16) 0.42496(11) 0.0220(5) Uani 1 1 d . . . . .
H4 H 0.8124 0.7280 0.4493 0.026 Uiso 1 1 calc R . . . .
C109 C 0.56146(17) 0.55286(15) 0.07765(11) 0.0230(5) Uani 1 1 d . . . . .
H109 H 0.5810 0.5149 0.1087 0.028 Uiso 1 1 calc R . . . .
C34 C 0.44090(19) 1.13765(14) 0.08899(11) 0.0249(5) Uani 1 1 d . . . . .
H34 H 0.4251 1.1690 0.0534 0.030 Uiso 1 1 calc R . . . .
C80 C 0.27241(18) 0.71377(15) 0.54688(11) 0.0237(5) Uani 1 1 d . . . . .
C77 C 0.3541(2) 0.86954(17) 0.58115(12) 0.0306(6) Uani 1 1 d . . . . .
H77 H 0.3818 0.9220 0.5925 0.037 Uiso 1 1 calc R . . . .
C50 C 0.02186(18) 0.60400(17) 0.11642(13) 0.0299(6) Uani 1 1 d . . . . .
H50 H 0.0651 0.5756 0.1436 0.036 Uiso 1 1 calc R . . . .
C110 C 0.62591(18) 0.59588(17) 0.04898(12) 0.0276(5) Uani 1 1 d . . . . .
H110 H 0.6894 0.5872 0.0600 0.033 Uiso 1 1 calc R . . . .
C111 C 0.59690(19) 0.65136(17) 0.00426(13) 0.0295(6) Uani 1 1 d . . . . .
H111 H 0.6407 0.6814 -0.0152 0.035 Uiso 1 1 calc R . . . .
C90 C 0.5125(2) 0.34911(16) 0.25421(14) 0.0312(6) Uani 1 1 d . . . . .
H90 H 0.4743 0.3020 0.2591 0.037 Uiso 1 1 calc R . . . .
C103 C 0.15211(18) 0.64276(16) -0.04443(11) 0.0261(5) Uani 1 1 d . . . . .
H103 H 0.0885 0.6464 -0.0584 0.031 Uiso 1 1 calc R . . . .
C54 C -0.04445(17) 0.73191(19) 0.08133(11) 0.0282(6) Uani 1 1 d . . . . .
C30 C 0.1810(2) 1.03047(16) 0.15622(12) 0.0309(6) Uani 1 1 d . . . . .
H30 H 0.1871 1.0144 0.1158 0.037 Uiso 1 1 calc R . . . .
C69 C 0.2271(2) 0.31264(16) 0.29946(13) 0.0290(6) Uani 1 1 d . . . . .
H69 H 0.2178 0.3393 0.2613 0.035 Uiso 1 1 calc R . . . .
C86 C 0.2429(2) 0.56622(17) 0.57200(13) 0.0311(6) Uani 1 1 d . . . . .
H86 H 0.2857 0.5739 0.6080 0.037 Uiso 1 1 calc R . . . .
C79 C 0.2719(2) 0.74667(17) 0.60512(12) 0.0313(6) Uani 1 1 d . . . . .
H79 H 0.2424 0.7160 0.6335 0.038 Uiso 1 1 calc R . . . .
C91 C 0.6042(2) 0.34077(15) 0.24896(13) 0.0297(6) Uani 1 1 d . . . . .
H91 H 0.6291 0.2878 0.2498 0.036 Uiso 1 1 calc R . . . .
C78 C 0.3131(2) 0.82282(18) 0.62284(12) 0.0346(6) Uani 1 1 d . . . . .
H78 H 0.3133 0.8428 0.6631 0.041 Uiso 1 1 calc R . . . .
C33 C 0.4753(2) 1.17650(15) 0.14353(12) 0.0289(6) Uani 1 1 d . . . . .
H33 H 0.4855 1.2345 0.1455 0.035 Uiso 1 1 calc R . . . .
C114 C 0.4422(2) 0.37112(18) 0.46987(14) 0.0388(7) Uani 1 1 d . . . . .
H11A H 0.4731 0.3878 0.5109 0.047 Uiso 1 1 calc R . . . .
H11B H 0.4102 0.3170 0.4724 0.047 Uiso 1 1 calc R . . . .
C82 C 0.1632(2) 0.61877(19) 0.47976(13) 0.0347(6) Uani 1 1 d . . . . .
H82 H 0.1508 0.6624 0.4520 0.042 Uiso 1 1 calc R . . . .
C28 C 0.1402(2) 1.13038(17) 0.22450(14) 0.0375(7) Uani 1 1 d . . . . .
H28 H 0.1180 1.1828 0.2325 0.045 Uiso 1 1 calc R . . . .
C66 C 0.0106(2) 0.3684(2) 0.34677(15) 0.0399(7) Uani 1 1 d . . . . .
H66 H 0.0017 0.3180 0.3669 0.048 Uiso 1 1 calc R . . . .
C64 C -0.0518(2) 0.4919(2) 0.30254(15) 0.0372(7) Uani 1 1 d . . . . .
H64 H -0.1022 0.5264 0.2927 0.045 Uiso 1 1 calc R . . . .
C57 C -0.0552(2) 0.9493(2) 0.14033(18) 0.0417(7) Uani 1 1 d . . . . .
H57 H -0.0486 0.9779 0.1782 0.050 Uiso 1 1 calc R . . . .
C84 C 0.1345(2) 0.4787(2) 0.50807(17) 0.0439(8) Uani 1 1 d . . . . .
H84 H 0.1027 0.4271 0.4999 0.053 Uiso 1 1 calc R . . . .
C60 C -0.0738(2) 0.8663(2) 0.02973(16) 0.0458(9) Uani 1 1 d . . . . .
H60 H -0.0805 0.8383 -0.0084 0.055 Uiso 1 1 calc R . . . .
C71 C 0.3100(2) 0.21711(17) 0.36625(17) 0.0429(8) Uani 1 1 d . . . . .
H71 H 0.3572 0.1790 0.3740 0.051 Uiso 1 1 calc R . . . .
C70 C 0.2950(2) 0.25638(17) 0.31061(16) 0.0381(7) Uani 1 1 d . . . . .
H70 H 0.3316 0.2445 0.2800 0.046 Uiso 1 1 calc R . . . .
C85 C 0.1972(2) 0.48990(18) 0.55979(16) 0.0394(7) Uani 1 1 d . . . . .
H85 H 0.2095 0.4458 0.5872 0.047 Uiso 1 1 calc R . . . .
C113 C 0.3767(2) 0.4349(2) 0.44342(16) 0.0443(8) Uani 1 1 d . . . . .
H11C H 0.3269 0.4097 0.4137 0.053 Uiso 1 1 calc R . . . .
H11D H 0.3494 0.4629 0.4758 0.053 Uiso 1 1 calc R . . . .
C58 C -0.0749(2) 0.9918(2) 0.0858(2) 0.0558(11) Uani 1 1 d . . . . .
H58 H -0.0818 1.0496 0.0864 0.067 Uiso 1 1 calc R . . . .
C72 C 0.2557(3) 0.23401(18) 0.41013(16) 0.0436(8) Uani 1 1 d . . . . .
H72 H 0.2653 0.2071 0.4482 0.052 Uiso 1 1 calc R . . . .
C73 C 0.1871(2) 0.29013(17) 0.39891(14) 0.0374(7) Uani 1 1 d . . . . .
H73 H 0.1498 0.3010 0.4294 0.045 Uiso 1 1 calc R . . . .
C83 C 0.1178(2) 0.5430(2) 0.46785(16) 0.0422(8) Uani 1 1 d . . . . .
H83 H 0.0750 0.5350 0.4319 0.051 Uiso 1 1 calc R . . . .
C29 C 0.1483(3) 1.10710(19) 0.16574(14) 0.0424(8) Uani 1 1 d . . . . .
H29 H 0.1318 1.1428 0.1327 0.051 Uiso 1 1 calc R . . . .
C53 C -0.1078(2) 0.6844(2) 0.04004(13) 0.0414(8) Uani 1 1 d . . . . .
H53 H -0.1537 0.7114 0.0140 0.050 Uiso 1 1 calc R . . . .
C51 C -0.0399(2) 0.5596(2) 0.07427(15) 0.0417(8) Uani 1 1 d . . . . .
H51 H -0.0373 0.5016 0.0716 0.050 Uiso 1 1 calc R . . . .
C65 C -0.0622(2) 0.4193(2) 0.33341(17) 0.0453(8) Uani 1 1 d . . . . .
H65 H -0.1198 0.4043 0.3455 0.054 Uiso 1 1 calc R . . . .
C116 C 0.5218(2) 0.45946(19) 0.41029(14) 0.0356(6) Uani 1 1 d . . . . .
H11E H 0.5697 0.4867 0.4404 0.043 Uiso 1 1 calc R . . . .
H11F H 0.5396 0.4659 0.3692 0.043 Uiso 1 1 calc R . . . .
C59 C -0.0844(2) 0.9496(3) 0.0313(2) 0.0595(12) Uani 1 1 d . . . . .
H59 H -0.0983 0.9785 -0.0057 0.071 Uiso 1 1 calc R . . . .
C52 C -0.1046(2) 0.5999(2) 0.03665(15) 0.0475(9) Uani 1 1 d . . . . .
H52 H -0.1474 0.5697 0.0081 0.057 Uiso 1 1 calc R . . . .
C115 C 0.5087(3) 0.36897(19) 0.42513(16) 0.0453(8) Uani 1 1 d . . . . .
H11G H 0.4832 0.3365 0.3884 0.054 Uiso 1 1 calc R . . . .
H11H H 0.5672 0.3457 0.4434 0.054 Uiso 1 1 calc R . . . .
O17 O 0.1587(4) 0.3237(4) 0.1478(3) 0.0445(13) Uani 0.515(6) 1 d . . P A 1
C118 C 0.3142(6) 0.3178(9) 0.1375(5) 0.062(3) Uani 0.515(6) 1 d . . P A 1
H11I H 0.3256 0.2957 0.1787 0.094 Uiso 0.515(6) 1 calc GR . P A 1
H11J H 0.3687 0.3492 0.1288 0.094 Uiso 0.515(6) 1 calc GR . P A 1
H11K H 0.3004 0.2724 0.1080 0.094 Uiso 0.515(6) 1 calc GR . P A 1
C119 C 0.0852(4) 0.3764(4) 0.1467(3) 0.0385(15) Uani 0.515(6) 1 d . . P A 1
H11L H 0.0628 0.3919 0.1043 0.046 Uiso 0.515(6) 1 calc R . P A 1
H11M H 0.1055 0.4272 0.1704 0.046 Uiso 0.515(6) 1 calc R . P A 1
C120 C 0.0091(4) 0.3317(4) 0.1744(3) 0.0428(16) Uani 0.515(6) 1 d . . P A 1
H12A H -0.0140 0.2841 0.1487 0.064 Uiso 0.515(6) 1 calc GR . P A 1
H12B H -0.0408 0.3690 0.1770 0.064 Uiso 0.515(6) 1 calc GR . P A 1
H12C H 0.0331 0.3131 0.2152 0.064 Uiso 0.515(6) 1 calc GR . P A 1
C117 C 0.2381(5) 0.3703(7) 0.1330(4) 0.054(2) Uani 0.515(6) 1 d . . P A 1
H11N H 0.2253 0.3918 0.0912 0.065 Uiso 0.515(6) 1 calc R . P A 1
H11O H 0.2526 0.4174 0.1615 0.065 Uiso 0.515(6) 1 calc R . P A 1
C124 C 0.2464(6) 0.2745(5) 0.1197(4) 0.061(2) Uani 0.485(6) 1 d . . P A 2
H12D H 0.2574 0.2604 0.0780 0.073 Uiso 0.485(6) 1 calc R . P A 2
H12E H 0.2656 0.2287 0.1471 0.073 Uiso 0.485(6) 1 calc R . P A 2
C122 C 0.2423(5) 0.4169(4) 0.1144(4) 0.0435(18) Uani 0.485(6) 1 d . . P A 2
H12F H 0.2503 0.4256 0.0713 0.052 Uiso 0.485(6) 1 calc R . P A 2
H12G H 0.2563 0.4689 0.1377 0.052 Uiso 0.485(6) 1 calc R . P A 2
C121 C 0.1458(5) 0.3806(6) 0.1206(3) 0.049(2) Uani 0.485(6) 1 d . . P A 2
H12H H 0.1260 0.3996 0.1589 0.059 Uiso 0.485(6) 1 calc R . P A 2
H12I H 0.1006 0.3972 0.0859 0.059 Uiso 0.485(6) 1 calc R . P A 2
O18 O 0.1546(5) 0.2903(4) 0.1207(4) 0.0621(19) Uani 0.485(6) 1 d . . P A 2
C123 C 0.2956(9) 0.3510(9) 0.1410(6) 0.067(4) Uani 0.485(6) 1 d . . P A 2
H12J H 0.3029 0.3549 0.1859 0.080 Uiso 0.485(6) 1 calc R . P A 2
H12K H 0.3572 0.3535 0.1281 0.080 Uiso 0.485(6) 1 calc R . P A 2
C127 C 0.8945(3) 1.0674(2) 0.25999(18) 0.0505(8) Uiso 1 1 d . . . B 1
C125 C 0.7539(4) 1.0863(3) 0.1968(2) 0.0754(13) Uiso 1 1 d . . . B 1
C126 C 0.8007(4) 1.0342(3) 0.2461(2) 0.0751(13) Uiso 1 1 d . . . B 1
O19 O 0.0166(5) 0.8026(5) 0.5357(3) 0.180(3) Uiso 1 1 d . . . . .
O20 O 0.8046(5) 1.1732(4) 0.2124(3) 0.179(3) Uiso 1 1 d . . . B 1
C129 C 0.0752(4) 0.8630(4) 0.4995(3) 0.0905(16) Uiso 1 1 d . . . . .
C128 C 0.9008(5) 1.1492(4) 0.2309(3) 0.1010(19) Uiso 1 1 d . . . B 1
C130 C 0.0478(4) 0.9423(4) 0.5165(3) 0.0856(15) Uiso 1 1 d . . . . .
C131 C 0.0716(5) 0.9395(4) 0.5829(3) 0.0987(18) Uiso 1 1 d . . . . .
C132 C 0.0213(5) 0.8556(5) 0.5977(3) 0.112(2) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn2 Mn1 3.2181(5) . ?
Mn2 O1 2.1398(14) . ?
Mn2 O3 2.1495(15) . ?
Mn2 O11 2.1926(16) . ?
Mn2 O7 2.1656(16) . ?
Mn2 O5 2.2436(15) . ?
Mn2 N1 2.2476(18) . ?
Mn3 Mn4 2.7749(4) . ?
Mn3 Mn1 3.1444(5) . ?
Mn3 O1 1.9102(14) . ?
Mn3 O2 1.8252(15) . ?
Mn3 O4 1.9413(15) . ?
Mn3 O16 1.9972(16) . ?
Mn3 O5 2.4950(15) . ?
Mn3 N4 2.2498(18) . ?
Mn4 Mn5 3.2156(5) . ?
Mn4 O1 1.8569(14) . ?
Mn4 O10 1.9598(15) . ?
Mn4 O12 1.9774(15) . ?
Mn4 O2 1.8604(15) . ?
Mn4 O8 2.4079(16) . ?
Mn4 O13 2.2064(16) . ?
Mn1 O1 2.1215(15) . ?
Mn1 O3 2.1125(15) . ?
Mn1 O4 2.2752(15) . ?
Mn1 O14 2.1819(16) . ?
Mn1 N2 2.3174(19) . ?
Mn1 N3 2.2212(19) . ?
Mn5 O2 2.0771(15) . ?
Mn5 O8 2.2878(16) . ?
Mn5 O6 2.1748(17) . ?
Mn5 O9 2.2122(17) . ?
Mn5 O15 2.1766(16) . ?
Mn5 O00M 2.1593(18) . ?
O3 C37 1.386(2) . ?
O10 C61 1.277(3) . ?
O12 C100 1.283(3) . ?
O11 C100 1.237(3) . ?
O4 C20 1.401(2) . ?
O16 C74 1.278(3) . ?
O7 C87 1.253(3) . ?
O8 C87 1.270(3) . ?
O5 C1 1.267(3) . ?
O13 C48 1.252(3) . ?
O14 C48 1.263(3) . ?
O6 C1 1.256(3) . ?
O9 C61 1.240(3) . ?
O15 C74 1.245(3) . ?
O00M C113 1.485(4) . ?
O00M C116 1.421(3) . ?
N4 C21 1.336(3) . ?
N4 C25 1.339(3) . ?
N1 C47 1.342(3) . ?
N1 C43 1.343(3) . ?
N2 C38 1.345(3) . ?
N2 C42 1.343(3) . ?
N3 C26 1.348(3) . ?
N3 C30 1.343(3) . ?
C12 C11 1.392(3) . ?
C12 C13 1.389(3) . ?
C12 C14 1.489(3) . ?
C101 C106 1.407(3) . ?
C101 C100 1.511(3) . ?
C101 C102 1.390(3) . ?
C38 C39 1.394(3) . ?
C38 C37 1.549(3) . ?
C87 C88 1.518(3) . ?
C11 H11 0.9500 . ?
C11 C10 1.390(3) . ?
C20 C19 1.548(3) . ?
C20 C26 1.541(3) . ?
C20 C21 1.549(3) . ?
C106 C107 1.486(3) . ?
C106 C105 1.399(3) . ?
C13 H13 0.9500 . ?
C13 C8 1.394(3) . ?
C9 H9 0.9500 . ?
C9 C8 1.395(3) . ?
C9 C10 1.399(3) . ?
C8 C7 1.493(3) . ?
C7 C2 1.411(3) . ?
C7 C6 1.399(3) . ?
C31 C10 1.495(3) . ?
C31 C36 1.411(3) . ?
C31 C32 1.400(3) . ?
C15 H15 0.9500 . ?
C15 C14 1.403(3) . ?
C15 C16 1.389(3) . ?
C48 C49 1.518(3) . ?
C61 C62 1.510(3) . ?
C19 C14 1.406(3) . ?
C19 C18 1.401(3) . ?
C2 C3 1.406(3) . ?
C2 C1 1.517(3) . ?
C26 C27 1.394(3) . ?
C74 C75 1.513(3) . ?
C21 C22 1.392(3) . ?
C39 H39 0.9500 . ?
C39 C40 1.387(3) . ?
C108 H108 0.9500 . ?
C108 C107 1.393(3) . ?
C108 C109 1.383(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.387(3) . ?
C42 H42 0.9500 . ?
C42 C41 1.380(3) . ?
C25 H25 0.9500 . ?
C25 C24 1.382(3) . ?
C47 H47 0.9500 . ?
C47 C46 1.392(3) . ?
C107 C112 1.393(3) . ?
C37 C43 1.548(3) . ?
C37 C36 1.549(3) . ?
C43 C44 1.393(3) . ?
C6 H6 0.9500 . ?
C6 C5 1.393(3) . ?
C93 C88 1.416(3) . ?
C93 C94 1.486(3) . ?
C93 C92 1.400(3) . ?
C35 H35 0.9500 . ?
C35 C36 1.404(3) . ?
C35 C34 1.393(3) . ?
C88 C89 1.397(3) . ?
C95 H95 0.9500 . ?
C95 C94 1.401(3) . ?
C95 C96 1.384(3) . ?
C40 H40 0.9500 . ?
C40 C41 1.387(4) . ?
C112 H112 0.9500 . ?
C112 C111 1.387(4) . ?
C5 H5 0.9500 . ?
C5 C4 1.385(4) . ?
C94 C99 1.396(3) . ?
C23 H23 0.9500 . ?
C23 C22 1.388(4) . ?
C23 C24 1.381(4) . ?
C41 H41 0.9500 . ?
C45 H45 0.9500 . ?
C45 C44 1.385(3) . ?
C45 C46 1.387(4) . ?
C49 C50 1.399(4) . ?
C49 C54 1.402(4) . ?
C16 H16 0.9500 . ?
C16 C17 1.384(3) . ?
C18 H18 0.9500 . ?
C18 C17 1.392(3) . ?
C75 C76 1.393(3) . ?
C75 C80 1.411(3) . ?
C63 H63 0.9500 . ?
C63 C62 1.395(4) . ?
C63 C64 1.392(4) . ?
C22 H22 0.9500 . ?
C102 H102 0.9500 . ?
C102 C103 1.394(3) . ?
C99 H99 0.9500 . ?
C99 C98 1.386(4) . ?
C44 H44 0.9500 . ?
C89 H89 0.9500 . ?
C89 C90 1.390(3) . ?
C98 H98 0.9500 . ?
C98 C97 1.382(4) . ?
C17 H17 0.9500 . ?
C76 H76 0.9500 . ?
C76 C77 1.388(3) . ?
C27 H27 0.9500 . ?
C27 C28 1.388(4) . ?
C62 C67 1.403(3) . ?
C92 H92 0.9500 . ?
C92 C91 1.379(4) . ?
C96 H96 0.9500 . ?
C96 C97 1.387(4) . ?
C24 H24 0.9500 . ?
C46 H46 0.9500 . ?
C97 H97 0.9500 . ?
C55 C56 1.396(4) . ?
C55 C54 1.478(4) . ?
C55 C60 1.405(4) . ?
C32 H32 0.9500 . ?
C32 C33 1.387(4) . ?
C56 H56 0.9500 . ?
C56 C57 1.382(4) . ?
C67 C68 1.489(4) . ?
C67 C66 1.399(4) . ?
C104 H104 0.9500 . ?
C104 C105 1.383(4) . ?
C104 C103 1.386(4) . ?
C81 C80 1.494(4) . ?
C81 C86 1.397(4) . ?
C81 C82 1.389(4) . ?
C105 H105 0.9500 . ?
C68 C69 1.391(4) . ?
C68 C73 1.396(4) . ?
C4 H4 0.9500 . ?
C109 H109 0.9500 . ?
C109 C110 1.388(4) . ?
C34 H34 0.9500 . ?
C34 C33 1.384(4) . ?
C80 C79 1.398(3) . ?
C77 H77 0.9500 . ?
C77 C78 1.390(4) . ?
C50 H50 0.9500 . ?
C50 C51 1.389(4) . ?
C110 H110 0.9500 . ?
C110 C111 1.381(4) . ?
C111 H111 0.9500 . ?
C90 H90 0.9500 . ?
C90 C91 1.386(4) . ?
C103 H103 0.9500 . ?
C54 C53 1.416(4) . ?
C30 H30 0.9500 . ?
C30 C29 1.381(4) . ?
C69 H69 0.9500 . ?
C69 C70 1.381(4) . ?
C86 H86 0.9500 . ?
C86 C85 1.398(4) . ?
C79 H79 0.9500 . ?
C79 C78 1.390(4) . ?
C91 H91 0.9500 . ?
C78 H78 0.9500 . ?
C33 H33 0.9500 . ?
C114 H11A 0.9900 . ?
C114 H11B 0.9900 . ?
C114 C113 1.511(4) . ?
C114 C115 1.493(5) . ?
C82 H82 0.9500 . ?
C82 C83 1.388(4) . ?
C28 H28 0.9500 . ?
C28 C29 1.379(4) . ?
C66 H66 0.9500 . ?
C66 C65 1.382(5) . ?
C64 H64 0.9500 . ?
C64 C65 1.385(5) . ?
C57 H57 0.9500 . ?
C57 C58 1.399(5) . ?
C84 H84 0.9500 . ?
C84 C85 1.375(5) . ?
C84 C83 1.387(5) . ?
C60 H60 0.9500 . ?
C60 C59 1.373(6) . ?
C71 H71 0.9500 . ?
C71 C70 1.388(5) . ?
C71 C72 1.378(5) . ?
C70 H70 0.9500 . ?
C85 H85 0.9500 . ?
C113 H11C 0.9900 . ?
C113 H11D 0.9900 . ?
C58 H58 0.9500 . ?
C58 C59 1.374(6) . ?
C72 H72 0.9500 . ?
C72 C73 1.388(5) . ?
C73 H73 0.9500 . ?
C83 H83 0.9500 . ?
C29 H29 0.9500 . ?
C53 H53 0.9500 . ?
C53 C52 1.382(5) . ?
C51 H51 0.9500 . ?
C51 C52 1.367(5) . ?
C65 H65 0.9500 . ?
C116 H11E 0.9900 . ?
C116 H11F 0.9900 . ?
C116 C115 1.523(4) . ?
C59 H59 0.9500 . ?
C52 H52 0.9500 . ?
C115 H11G 0.9900 . ?
C115 H11H 0.9900 . ?
O17 C119 1.407(8) . ?
O17 C117 1.450(10) . ?
C118 H11I 0.9800 . ?
C118 H11J 0.9800 . ?
C118 H11K 0.9800 . ?
C118 C117 1.430(12) . ?
C119 H11L 0.9900 . ?
C119 H11M 0.9900 . ?
C119 C120 1.518(10) . ?
C120 H12A 0.9800 . ?
C120 H12B 0.9800 . ?
C120 H12C 0.9800 . ?
C117 H11N 0.9900 . ?
C117 H11O 0.9900 . ?
C124 H12D 0.9900 . ?
C124 H12E 0.9900 . ?
C124 O18 1.391(11) . ?
C124 C123 1.459(18) . ?
C122 H12F 0.9900 . ?
C122 H12G 0.9900 . ?
C122 C121 1.544(11) . ?
C122 C123 1.435(12) . ?
C121 H12H 0.9900 . ?
C121 H12I 0.9900 . ?
C121 O18 1.481(11) . ?
C123 H12J 0.9900 . ?
C123 H12K 0.9900 . ?
C127 C126 1.457(6) . ?
C127 C128 1.490(7) . ?
C125 C126 1.496(7) . ?
C125 O20 1.588(8) . ?
O19 C129 1.583(9) . ?
O19 C132 1.613(9) . ?
O20 C128 1.488(9) . ?
C129 C130 1.432(8) . ?
C130 C131 1.467(8) . ?
C131 C132 1.588(9) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Mn2 Mn1 40.74(4) . . ?
O1 Mn2 O3 79.91(5) . . ?
O1 Mn2 O11 81.81(6) . . ?
O1 Mn2 O7 116.90(6) . . ?
O1 Mn2 O5 76.94(5) . . ?
O1 Mn2 N1 150.66(6) . . ?
O3 Mn2 Mn1 40.54(4) . . ?
O3 Mn2 O11 92.24(6) . . ?
O3 Mn2 O7 162.75(6) . . ?
O3 Mn2 O5 100.56(6) . . ?
O3 Mn2 N1 73.74(6) . . ?
O11 Mn2 Mn1 78.10(4) . . ?
O11 Mn2 O5 152.73(6) . . ?
O11 Mn2 N1 86.48(6) . . ?
O7 Mn2 Mn1 154.24(4) . . ?
O7 Mn2 O11 86.79(6) . . ?
O7 Mn2 O5 87.76(6) . . ?
O7 Mn2 N1 89.01(6) . . ?
O5 Mn2 Mn1 96.15(4) . . ?
O5 Mn2 N1 120.13(6) . . ?
N1 Mn2 Mn1 110.47(5) . . ?
Mn4 Mn3 Mn1 76.545(12) . . ?
O1 Mn3 Mn4 41.82(4) . . ?
O1 Mn3 Mn1 41.22(4) . . ?
O1 Mn3 O4 85.76(6) . . ?
O1 Mn3 O16 161.40(7) . . ?
O1 Mn3 O5 75.22(6) . . ?
O1 Mn3 N4 111.89(7) . . ?
O2 Mn3 Mn4 41.64(5) . . ?
O2 Mn3 Mn1 117.19(5) . . ?
O2 Mn3 O1 82.66(6) . . ?
O2 Mn3 O4 158.06(7) . . ?
O2 Mn3 O16 94.77(7) . . ?
O2 Mn3 O5 97.37(6) . . ?
O2 Mn3 N4 92.11(7) . . ?
O4 Mn3 Mn4 122.06(5) . . ?
O4 Mn3 Mn1 46.01(4) . . ?
O4 Mn3 O16 101.96(6) . . ?
O4 Mn3 O5 97.61(6) . . ?
O4 Mn3 N4 75.02(7) . . ?
O16 Mn3 Mn4 135.74(5) . . ?
O16 Mn3 Mn1 147.71(5) . . ?
O16 Mn3 O5 86.91(6) . . ?
O16 Mn3 N4 86.56(7) . . ?
O5 Mn3 Mn4 91.25(4) . . ?
O5 Mn3 Mn1 93.01(4) . . ?
N4 Mn3 Mn4 99.68(5) . . ?
N4 Mn3 Mn1 87.75(5) . . ?
N4 Mn3 O5 168.90(6) . . ?
Mn3 Mn4 Mn5 66.335(11) . . ?
O1 Mn4 Mn3 43.31(4) . . ?
O1 Mn4 Mn5 96.70(5) . . ?
O1 Mn4 O10 172.74(7) . . ?
O1 Mn4 O12 96.08(6) . . ?
O1 Mn4 O2 83.19(6) . . ?
O1 Mn4 O8 96.15(6) . . ?
O1 Mn4 O13 88.21(6) . . ?
O10 Mn4 Mn3 130.17(5) . . ?
O10 Mn4 Mn5 81.11(5) . . ?
O10 Mn4 O12 90.03(6) . . ?
O10 Mn4 O8 87.24(6) . . ?
O10 Mn4 O13 87.90(6) . . ?
O12 Mn4 Mn3 139.15(5) . . ?
O12 Mn4 Mn5 138.74(5) . . ?
O12 Mn4 O8 94.44(6) . . ?
O12 Mn4 O13 89.85(6) . . ?
O2 Mn4 Mn3 40.68(4) . . ?
O2 Mn4 Mn5 37.54(5) . . ?
O2 Mn4 O10 90.99(6) . . ?
O2 Mn4 O12 175.76(7) . . ?
O2 Mn4 O8 81.50(6) . . ?
O2 Mn4 O13 94.30(6) . . ?
O8 Mn4 Mn3 94.46(4) . . ?
O8 Mn4 Mn5 45.24(4) . . ?
O13 Mn4 Mn3 85.41(4) . . ?
O13 Mn4 Mn5 129.58(4) . . ?
O13 Mn4 O8 173.52(6) . . ?
Mn3 Mn1 Mn2 64.941(10) . . ?
O1 Mn1 Mn2 41.17(4) . . ?
O1 Mn1 Mn3 36.40(4) . . ?
O1 Mn1 O4 73.09(5) . . ?
O1 Mn1 O14 89.66(6) . . ?
O1 Mn1 N2 118.89(6) . . ?
O1 Mn1 N3 142.55(6) . . ?
O3 Mn1 Mn2 41.40(4) . . ?
O3 Mn1 Mn3 91.70(4) . . ?
O3 Mn1 O1 81.18(6) . . ?
O3 Mn1 O4 90.40(5) . . ?
O3 Mn1 O14 146.66(6) . . ?
O3 Mn1 N2 72.88(6) . . ?
O3 Mn1 N3 111.01(7) . . ?
O4 Mn1 Mn2 87.30(4) . . ?
O4 Mn1 Mn3 37.87(4) . . ?
O4 Mn1 N2 156.46(6) . . ?
O14 Mn1 Mn2 117.52(4) . . ?
O14 Mn1 Mn3 99.73(4) . . ?
O14 Mn1 O4 117.56(6) . . ?
O14 Mn1 N2 84.07(6) . . ?
O14 Mn1 N3 95.72(7) . . ?
N2 Mn1 Mn2 90.55(5) . . ?
N2 Mn1 Mn3 154.21(5) . . ?
N3 Mn1 Mn2 146.33(5) . . ?
N3 Mn1 Mn3 106.36(5) . . ?
N3 Mn1 O4 71.60(6) . . ?
N3 Mn1 N2 98.54(7) . . ?
O2 Mn5 Mn4 33.08(4) . . ?
O2 Mn5 O8 80.23(6) . . ?
O2 Mn5 O6 111.54(6) . . ?
O2 Mn5 O9 79.07(6) . . ?
O2 Mn5 O15 83.58(6) . . ?
O2 Mn5 O00M 157.16(7) . . ?
O8 Mn5 Mn4 48.36(4) . . ?
O6 Mn5 Mn4 109.88(4) . . ?
O6 Mn5 O8 84.27(6) . . ?
O6 Mn5 O9 163.92(7) . . ?
O6 Mn5 O15 86.20(6) . . ?
O9 Mn5 Mn4 72.01(5) . . ?
O9 Mn5 O8 85.82(6) . . ?
O15 Mn5 Mn4 116.60(5) . . ?
O15 Mn5 O8 156.67(6) . . ?
O15 Mn5 O9 107.50(7) . . ?
O00M Mn5 Mn4 146.77(5) . . ?
O00M Mn5 O8 110.87(7) . . ?
O00M Mn5 O6 89.88(7) . . ?
O00M Mn5 O9 81.86(7) . . ?
O00M Mn5 O15 90.32(7) . . ?
Mn3 O1 Mn2 114.92(7) . . ?
Mn3 O1 Mn1 102.38(6) . . ?
Mn4 O1 Mn2 111.66(7) . . ?
Mn4 O1 Mn3 94.88(6) . . ?
Mn4 O1 Mn1 135.07(8) . . ?
Mn1 O1 Mn2 98.09(6) . . ?
Mn1 O3 Mn2 98.06(6) . . ?
C37 O3 Mn2 117.65(12) . . ?
C37 O3 Mn1 121.02(13) . . ?
C61 O10 Mn4 123.23(14) . . ?
C100 O12 Mn4 127.46(14) . . ?
Mn3 O2 Mn4 97.68(7) . . ?
Mn3 O2 Mn5 115.22(7) . . ?
Mn4 O2 Mn5 109.38(7) . . ?
C100 O11 Mn2 134.47(14) . . ?
Mn3 O4 Mn1 96.12(6) . . ?
C20 O4 Mn3 121.72(13) . . ?
C20 O4 Mn1 115.29(12) . . ?
C74 O16 Mn3 129.89(14) . . ?
C87 O7 Mn2 118.83(14) . . ?
Mn5 O8 Mn4 86.40(5) . . ?
C87 O8 Mn4 136.26(14) . . ?
C87 O8 Mn5 128.41(14) . . ?
Mn2 O5 Mn3 92.11(5) . . ?
C1 O5 Mn2 131.87(13) . . ?
C1 O5 Mn3 123.89(13) . . ?
C48 O13 Mn4 120.73(14) . . ?
C48 O14 Mn1 130.00(15) . . ?
C1 O6 Mn5 124.94(14) . . ?
C61 O9 Mn5 126.75(15) . . ?
C74 O15 Mn5 127.09(14) . . ?
C113 O00M Mn5 121.03(16) . . ?
C116 O00M Mn5 126.05(17) . . ?
C116 O00M C113 109.9(2) . . ?
C21 N4 Mn3 113.91(14) . . ?
C21 N4 C25 119.5(2) . . ?
C25 N4 Mn3 125.88(16) . . ?
C47 N1 Mn2 124.60(15) . . ?
C47 N1 C43 119.42(19) . . ?
C43 N1 Mn2 115.92(14) . . ?
C38 N2 Mn1 113.97(14) . . ?
C42 N2 Mn1 124.34(16) . . ?
C42 N2 C38 118.6(2) . . ?
C26 N3 Mn1 119.01(15) . . ?
C30 N3 Mn1 121.89(16) . . ?
C30 N3 C26 118.9(2) . . ?
C11 C12 C14 121.80(19) . . ?
C13 C12 C11 118.77(19) . . ?
C13 C12 C14 119.42(19) . . ?
C106 C101 C100 122.0(2) . . ?
C102 C101 C106 120.0(2) . . ?
C102 C101 C100 117.6(2) . . ?
N2 C38 C39 121.4(2) . . ?
N2 C38 C37 114.08(18) . . ?
C39 C38 C37 124.54(19) . . ?
O7 C87 O8 124.5(2) . . ?
O7 C87 C88 119.13(19) . . ?
O8 C87 C88 116.37(19) . . ?
C12 C11 H11 119.5 . . ?
C10 C11 C12 120.9(2) . . ?
C10 C11 H11 119.5 . . ?
O4 C20 C19 111.36(17) . . ?
O4 C20 C26 108.20(17) . . ?
O4 C20 C21 107.75(16) . . ?
C19 C20 C21 110.10(17) . . ?
C26 C20 C19 111.18(17) . . ?
C26 C20 C21 108.13(17) . . ?
C101 C106 C107 122.7(2) . . ?
C105 C106 C101 118.4(2) . . ?
C105 C106 C107 118.9(2) . . ?
C12 C13 H13 119.4 . . ?
C12 C13 C8 121.2(2) . . ?
C8 C13 H13 119.4 . . ?
O12 C100 C101 115.89(19) . . ?
O11 C100 O12 126.4(2) . . ?
O11 C100 C101 117.66(19) . . ?
C8 C9 H9 120.1 . . ?
C8 C9 C10 119.72(19) . . ?
C10 C9 H9 120.1 . . ?
C13 C8 C9 119.5(2) . . ?
C13 C8 C7 116.99(19) . . ?
C9 C8 C7 123.51(19) . . ?
C2 C7 C8 122.31(19) . . ?
C6 C7 C8 118.7(2) . . ?
C6 C7 C2 118.4(2) . . ?
C36 C31 C10 124.50(19) . . ?
C32 C31 C10 116.20(19) . . ?
C32 C31 C36 118.9(2) . . ?
C14 C15 H15 119.0 . . ?
C16 C15 H15 119.0 . . ?
C16 C15 C14 121.9(2) . . ?
O13 C48 O14 126.3(2) . . ?
O13 C48 C49 115.1(2) . . ?
O14 C48 C49 118.5(2) . . ?
O10 C61 C62 115.2(2) . . ?
O9 C61 O10 126.2(2) . . ?
O9 C61 C62 118.5(2) . . ?
C14 C19 C20 122.22(18) . . ?
C18 C19 C20 120.03(19) . . ?
C18 C19 C14 117.74(19) . . ?
C7 C2 C1 123.05(19) . . ?
C3 C2 C7 119.3(2) . . ?
C3 C2 C1 117.6(2) . . ?
C15 C14 C12 116.27(19) . . ?
C15 C14 C19 119.44(19) . . ?
C19 C14 C12 124.28(19) . . ?
N3 C26 C20 115.42(18) . . ?
N3 C26 C27 121.1(2) . . ?
C27 C26 C20 123.5(2) . . ?
O16 C74 C75 115.29(19) . . ?
O15 C74 O16 126.5(2) . . ?
O15 C74 C75 118.1(2) . . ?
C11 C10 C9 119.8(2) . . ?
C11 C10 C31 115.4(2) . . ?
C9 C10 C31 124.9(2) . . ?
N4 C21 C20 112.64(18) . . ?
N4 C21 C22 121.6(2) . . ?
C22 C21 C20 125.8(2) . . ?
C38 C39 H39 120.3 . . ?
C40 C39 C38 119.4(2) . . ?
C40 C39 H39 120.3 . . ?
C107 C108 H108 119.7 . . ?
C109 C108 H108 119.7 . . ?
C109 C108 C107 120.5(2) . . ?
C2 C3 H3 119.5 . . ?
C4 C3 C2 121.0(2) . . ?
C4 C3 H3 119.5 . . ?
N2 C42 H42 118.4 . . ?
N2 C42 C41 123.3(2) . . ?
C41 C42 H42 118.4 . . ?
N4 C25 H25 118.9 . . ?
N4 C25 C24 122.2(2) . . ?
C24 C25 H25 118.9 . . ?
N1 C47 H47 118.8 . . ?
N1 C47 C46 122.4(2) . . ?
C46 C47 H47 118.8 . . ?
C108 C107 C106 120.7(2) . . ?
C112 C107 C106 120.5(2) . . ?
C112 C107 C108 118.8(2) . . ?
O5 C1 C2 118.42(19) . . ?
O6 C1 O5 124.5(2) . . ?
O6 C1 C2 117.06(19) . . ?
O3 C37 C38 108.18(17) . . ?
O3 C37 C43 109.75(17) . . ?
O3 C37 C36 111.79(16) . . ?
C43 C37 C38 109.43(16) . . ?
C43 C37 C36 108.04(17) . . ?
C36 C37 C38 109.62(17) . . ?
N1 C43 C37 115.08(18) . . ?
N1 C43 C44 121.2(2) . . ?
C44 C43 C37 123.7(2) . . ?
C7 C6 H6 119.2 . . ?
C5 C6 C7 121.6(2) . . ?
C5 C6 H6 119.2 . . ?
C88 C93 C94 125.4(2) . . ?
C92 C93 C88 118.2(2) . . ?
C92 C93 C94 116.4(2) . . ?
C36 C35 H35 119.0 . . ?
C34 C35 H35 119.0 . . ?
C34 C35 C36 121.9(2) . . ?
C93 C88 C87 124.7(2) . . ?
C89 C88 C87 116.3(2) . . ?
C89 C88 C93 119.0(2) . . ?
C94 C95 H95 119.8 . . ?
C96 C95 H95 119.8 . . ?
C96 C95 C94 120.3(2) . . ?
C31 C36 C37 121.63(19) . . ?
C35 C36 C31 118.1(2) . . ?
C35 C36 C37 120.29(19) . . ?
C39 C40 H40 120.5 . . ?
C41 C40 C39 119.0(2) . . ?
C41 C40 H40 120.5 . . ?
C107 C112 H112 119.8 . . ?
C111 C112 C107 120.4(2) . . ?
C111 C112 H112 119.8 . . ?
C6 C5 H5 120.2 . . ?
C4 C5 C6 119.7(2) . . ?
C4 C5 H5 120.2 . . ?
C95 C94 C93 121.5(2) . . ?
C99 C94 C93 119.9(2) . . ?
C99 C94 C95 118.4(2) . . ?
C22 C23 H23 120.2 . . ?
C24 C23 H23 120.2 . . ?
C24 C23 C22 119.7(2) . . ?
C42 C41 C40 118.3(2) . . ?
C42 C41 H41 120.9 . . ?
C40 C41 H41 120.9 . . ?
C44 C45 H45 120.3 . . ?
C44 C45 C46 119.5(2) . . ?
C46 C45 H45 120.3 . . ?
C50 C49 C48 115.0(2) . . ?
C50 C49 C54 119.8(2) . . ?
C54 C49 C48 125.1(2) . . ?
C15 C16 H16 120.6 . . ?
C17 C16 C15 118.8(2) . . ?
C17 C16 H16 120.6 . . ?
C19 C18 H18 118.9 . . ?
C17 C18 C19 122.2(2) . . ?
C17 C18 H18 118.9 . . ?
C76 C75 C74 117.0(2) . . ?
C76 C75 C80 119.7(2) . . ?
C80 C75 C74 123.1(2) . . ?
C62 C63 H63 119.6 . . ?
C64 C63 H63 119.6 . . ?
C64 C63 C62 120.8(3) . . ?
C21 C22 H22 120.8 . . ?
C23 C22 C21 118.4(2) . . ?
C23 C22 H22 120.8 . . ?
C101 C102 H102 119.7 . . ?
C101 C102 C103 120.7(2) . . ?
C103 C102 H102 119.7 . . ?
C94 C99 H99 119.6 . . ?
C98 C99 C94 120.9(2) . . ?
C98 C99 H99 119.6 . . ?
C43 C44 H44 120.3 . . ?
C45 C44 C43 119.3(2) . . ?
C45 C44 H44 120.3 . . ?
C88 C89 H89 119.3 . . ?
C90 C89 C88 121.5(2) . . ?
C90 C89 H89 119.3 . . ?
C99 C98 H98 119.9 . . ?
C97 C98 C99 120.1(2) . . ?
C97 C98 H98 119.9 . . ?
C16 C17 C18 119.9(2) . . ?
C16 C17 H17 120.1 . . ?
C18 C17 H17 120.1 . . ?
C75 C76 H76 119.2 . . ?
C77 C76 C75 121.5(2) . . ?
C77 C76 H76 119.2 . . ?
C26 C27 H27 120.4 . . ?
C28 C27 C26 119.2(2) . . ?
C28 C27 H27 120.4 . . ?
C63 C62 C61 116.6(2) . . ?
C63 C62 C67 120.1(2) . . ?
C67 C62 C61 122.9(2) . . ?
C93 C92 H92 119.0 . . ?
C91 C92 C93 122.1(2) . . ?
C91 C92 H92 119.0 . . ?
C95 C96 H96 119.7 . . ?
C95 C96 C97 120.6(2) . . ?
C97 C96 H96 119.7 . . ?
C25 C24 H24 120.8 . . ?
C23 C24 C25 118.4(2) . . ?
C23 C24 H24 120.8 . . ?
C47 C46 H46 120.9 . . ?
C45 C46 C47 118.2(2) . . ?
C45 C46 H46 120.9 . . ?
C98 C97 C96 119.7(2) . . ?
C98 C97 H97 120.2 . . ?
C96 C97 H97 120.2 . . ?
C56 C55 C54 122.0(2) . . ?
C56 C55 C60 117.6(3) . . ?
C60 C55 C54 120.4(3) . . ?
C31 C32 H32 118.9 . . ?
C33 C32 C31 122.3(2) . . ?
C33 C32 H32 118.9 . . ?
C55 C56 H56 119.2 . . ?
C57 C56 C55 121.5(3) . . ?
C57 C56 H56 119.2 . . ?
C62 C67 C68 122.3(2) . . ?
C66 C67 C62 118.1(3) . . ?
C66 C67 C68 119.5(2) . . ?
C105 C104 H104 120.0 . . ?
C105 C104 C103 120.1(2) . . ?
C103 C104 H104 120.0 . . ?
C86 C81 C80 120.2(3) . . ?
C82 C81 C80 121.3(2) . . ?
C82 C81 C86 118.5(3) . . ?
C106 C105 H105 119.3 . . ?
C104 C105 C106 121.3(2) . . ?
C104 C105 H105 119.3 . . ?
C69 C68 C67 121.2(2) . . ?
C69 C68 C73 118.2(3) . . ?
C73 C68 C67 120.5(3) . . ?
C3 C4 H4 120.1 . . ?
C5 C4 C3 119.8(2) . . ?
C5 C4 H4 120.1 . . ?
C108 C109 H109 119.8 . . ?
C108 C109 C110 120.4(2) . . ?
C110 C109 H109 119.8 . . ?
C35 C34 H34 120.1 . . ?
C33 C34 C35 119.8(2) . . ?
C33 C34 H34 120.1 . . ?
C75 C80 C81 123.8(2) . . ?
C79 C80 C75 117.7(2) . . ?
C79 C80 C81 118.5(2) . . ?
C76 C77 H77 120.4 . . ?
C76 C77 C78 119.2(2) . . ?
C78 C77 H77 120.4 . . ?
C49 C50 H50 119.4 . . ?
C51 C50 C49 121.2(3) . . ?
C51 C50 H50 119.4 . . ?
C109 C110 H110 120.3 . . ?
C111 C110 C109 119.4(2) . . ?
C111 C110 H110 120.3 . . ?
C112 C111 H111 119.7 . . ?
C110 C111 C112 120.5(2) . . ?
C110 C111 H111 119.7 . . ?
C89 C90 H90 120.2 . . ?
C91 C90 C89 119.5(2) . . ?
C91 C90 H90 120.2 . . ?
C102 C103 H103 120.2 . . ?
C104 C103 C102 119.5(2) . . ?
C104 C103 H103 120.2 . . ?
C49 C54 C55 123.7(2) . . ?
C49 C54 C53 117.4(3) . . ?
C53 C54 C55 118.9(3) . . ?
N3 C30 H30 118.5 . . ?
N3 C30 C29 123.0(3) . . ?
C29 C30 H30 118.5 . . ?
C68 C69 H69 119.6 . . ?
C70 C69 C68 120.8(3) . . ?
C70 C69 H69 119.6 . . ?
C81 C86 H86 119.6 . . ?
C81 C86 C85 120.7(3) . . ?
C85 C86 H86 119.6 . . ?
C80 C79 H79 118.9 . . ?
C78 C79 C80 122.2(2) . . ?
C78 C79 H79 118.9 . . ?
C92 C91 C90 119.7(2) . . ?
C92 C91 H91 120.2 . . ?
C90 C91 H91 120.2 . . ?
C77 C78 H78 120.2 . . ?
C79 C78 C77 119.5(2) . . ?
C79 C78 H78 120.2 . . ?
C32 C33 H33 120.5 . . ?
C34 C33 C32 119.0(2) . . ?
C34 C33 H33 120.5 . . ?
H11A C114 H11B 109.2 . . ?
C113 C114 H11A 111.3 . . ?
C113 C114 H11B 111.3 . . ?
C115 C114 H11A 111.3 . . ?
C115 C114 H11B 111.3 . . ?
C115 C114 C113 102.6(3) . . ?
C81 C82 H82 119.7 . . ?
C83 C82 C81 120.6(3) . . ?
C83 C82 H82 119.7 . . ?
C27 C28 H28 120.2 . . ?
C29 C28 C27 119.6(2) . . ?
C29 C28 H28 120.2 . . ?
C67 C66 H66 119.3 . . ?
C65 C66 C67 121.3(3) . . ?
C65 C66 H66 119.3 . . ?
C63 C64 H64 120.5 . . ?
C65 C64 C63 119.0(3) . . ?
C65 C64 H64 120.5 . . ?
C56 C57 H57 120.3 . . ?
C56 C57 C58 119.4(4) . . ?
C58 C57 H57 120.3 . . ?
C85 C84 H84 120.1 . . ?
C85 C84 C83 119.8(3) . . ?
C83 C84 H84 120.1 . . ?
C55 C60 H60 119.5 . . ?
C59 C60 C55 121.0(4) . . ?
C59 C60 H60 119.5 . . ?
C70 C71 H71 120.3 . . ?
C72 C71 H71 120.3 . . ?
C72 C71 C70 119.4(3) . . ?
C69 C70 C71 120.5(3) . . ?
C69 C70 H70 119.8 . . ?
C71 C70 H70 119.8 . . ?
C86 C85 H85 120.0 . . ?
C84 C85 C86 119.9(3) . . ?
C84 C85 H85 120.0 . . ?
O00M C113 C114 103.9(3) . . ?
O00M C113 H11C 111.0 . . ?
O00M C113 H11D 111.0 . . ?
C114 C113 H11C 111.0 . . ?
C114 C113 H11D 111.0 . . ?
H11C C113 H11D 109.0 . . ?
C57 C58 H58 120.2 . . ?
C59 C58 C57 119.6(4) . . ?
C59 C58 H58 120.2 . . ?
C71 C72 H72 119.9 . . ?
C71 C72 C73 120.3(3) . . ?
C73 C72 H72 119.9 . . ?
C68 C73 H73 119.6 . . ?
C72 C73 C68 120.8(3) . . ?
C72 C73 H73 119.6 . . ?
C82 C83 H83 119.8 . . ?
C84 C83 C82 120.5(3) . . ?
C84 C83 H83 119.8 . . ?
C30 C29 H29 120.9 . . ?
C28 C29 C30 118.3(3) . . ?
C28 C29 H29 120.9 . . ?
C54 C53 H53 119.1 . . ?
C52 C53 C54 121.8(3) . . ?
C52 C53 H53 119.1 . . ?
C50 C51 H51 120.2 . . ?
C52 C51 C50 119.7(3) . . ?
C52 C51 H51 120.2 . . ?
C66 C65 C64 120.5(3) . . ?
C66 C65 H65 119.7 . . ?
C64 C65 H65 119.7 . . ?
O00M C116 H11E 110.8 . . ?
O00M C116 H11F 110.8 . . ?
O00M C116 C115 104.8(3) . . ?
H11E C116 H11F 108.9 . . ?
C115 C116 H11E 110.8 . . ?
C115 C116 H11F 110.8 . . ?
C60 C59 C58 120.8(3) . . ?
C60 C59 H59 119.6 . . ?
C58 C59 H59 119.6 . . ?
C53 C52 H52 119.9 . . ?
C51 C52 C53 120.1(3) . . ?
C51 C52 H52 119.9 . . ?
C114 C115 C116 102.5(2) . . ?
C114 C115 H11G 111.3 . . ?
C114 C115 H11H 111.3 . . ?
C116 C115 H11G 111.3 . . ?
C116 C115 H11H 111.3 . . ?
H11G C115 H11H 109.2 . . ?
C119 O17 C117 109.0(7) . . ?
H11I C118 H11J 109.5 . . ?
H11I C118 H11K 109.5 . . ?
H11J C118 H11K 109.5 . . ?
C117 C118 H11I 109.5 . . ?
C117 C118 H11J 109.5 . . ?
C117 C118 H11K 109.5 . . ?
O17 C119 H11L 110.1 . . ?
O17 C119 H11M 110.1 . . ?
O17 C119 C120 108.2(5) . . ?
H11L C119 H11M 108.4 . . ?
C120 C119 H11L 110.1 . . ?
C120 C119 H11M 110.1 . . ?
C119 C120 H12A 109.5 . . ?
C119 C120 H12B 109.5 . . ?
C119 C120 H12C 109.5 . . ?
H12A C120 H12B 109.5 . . ?
H12A C120 H12C 109.5 . . ?
H12B C120 H12C 109.5 . . ?
O17 C117 H11N 109.9 . . ?
O17 C117 H11O 109.9 . . ?
C118 C117 O17 109.0(9) . . ?
C118 C117 H11N 109.9 . . ?
C118 C117 H11O 109.9 . . ?
H11N C117 H11O 108.3 . . ?
H12D C124 H12E 108.9 . . ?
O18 C124 H12D 110.9 . . ?
O18 C124 H12E 110.9 . . ?
O18 C124 C123 104.5(8) . . ?
C123 C124 H12D 110.9 . . ?
C123 C124 H12E 110.9 . . ?
H12F C122 H12G 109.7 . . ?
C121 C122 H12F 112.0 . . ?
C121 C122 H12G 112.0 . . ?
C123 C122 H12F 112.0 . . ?
C123 C122 H12G 112.0 . . ?
C123 C122 C121 98.8(8) . . ?
C122 C121 H12H 110.7 . . ?
C122 C121 H12I 110.7 . . ?
H12H C121 H12I 108.8 . . ?
O18 C121 C122 105.4(6) . . ?
O18 C121 H12H 110.7 . . ?
O18 C121 H12I 110.7 . . ?
C124 O18 C121 107.9(6) . . ?
C124 C123 H12J 110.3 . . ?
C124 C123 H12K 110.3 . . ?
C122 C123 C124 106.9(11) . . ?
C122 C123 H12J 110.3 . . ?
C122 C123 H12K 110.3 . . ?
H12J C123 H12K 108.6 . . ?
C126 C127 C128 108.8(4) . . ?
C126 C125 O20 101.5(5) . . ?
C127 C126 C125 106.5(4) . . ?
C129 O19 C132 98.8(5) . . ?
C128 O20 C125 101.4(5) . . ?
C130 C129 O19 102.8(5) . . ?
O20 C128 C127 105.9(5) . . ?
C129 C130 C131 100.8(5) . . ?
C130 C131 C132 101.2(5) . . ?
C131 C132 O19 103.6(6) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Mn2 O3 C37 C38 87.23(17) . . . . ?
Mn2 O3 C37 C43 -32.1(2) . . . . ?
Mn2 O3 C37 C36 -151.97(13) . . . . ?
Mn2 O11 C100 O12 -2.9(3) . . . . ?
Mn2 O11 C100 C101 174.77(14) . . . . ?
Mn2 O7 C87 O8 -0.4(3) . . . . ?
Mn2 O7 C87 C88 177.37(14) . . . . ?
Mn2 O5 C1 O6 -85.8(3) . . . . ?
Mn2 O5 C1 C2 92.5(2) . . . . ?
Mn2 N1 C47 C46 -175.32(18) . . . . ?
Mn2 N1 C43 C37 -5.9(2) . . . . ?
Mn2 N1 C43 C44 174.99(17) . . . . ?
Mn3 Mn4 O1 Mn2 119.26(9) . . . . ?
Mn3 Mn4 O1 Mn1 -112.97(12) . . . . ?
Mn3 Mn4 O2 Mn5 -120.22(10) . . . . ?
Mn3 O4 C20 C19 85.91(18) . . . . ?
Mn3 O4 C20 C26 -151.62(13) . . . . ?
Mn3 O4 C20 C21 -34.9(2) . . . . ?
Mn3 O16 C74 O15 29.6(3) . . . . ?
Mn3 O16 C74 C75 -153.52(16) . . . . ?
Mn3 O5 C1 O6 45.6(3) . . . . ?
Mn3 O5 C1 C2 -136.05(15) . . . . ?
Mn3 N4 C21 C20 -11.1(2) . . . . ?
Mn3 N4 C21 C22 168.83(17) . . . . ?
Mn3 N4 C25 C24 -170.76(18) . . . . ?
Mn4 Mn3 O2 Mn5 115.70(10) . . . . ?
Mn4 O10 C61 O9 -44.0(3) . . . . ?
Mn4 O10 C61 C62 132.92(17) . . . . ?
Mn4 O12 C100 O11 12.0(3) . . . . ?
Mn4 O12 C100 C101 -165.69(14) . . . . ?
Mn4 O8 C87 O7 34.6(3) . . . . ?
Mn4 O8 C87 C88 -143.20(16) . . . . ?
Mn4 O13 C48 O14 -60.1(3) . . . . ?
Mn4 O13 C48 C49 115.93(17) . . . . ?
Mn1 Mn3 O2 Mn4 13.69(8) . . . . ?
Mn1 Mn3 O2 Mn5 129.39(6) . . . . ?
Mn1 O3 C37 C38 -32.8(2) . . . . ?
Mn1 O3 C37 C43 -152.09(13) . . . . ?
Mn1 O3 C37 C36 88.04(18) . . . . ?
Mn1 O4 C20 C19 -158.58(13) . . . . ?
Mn1 O4 C20 C26 -36.11(19) . . . . ?
Mn1 O4 C20 C21 80.58(17) . . . . ?
Mn1 O14 C48 O13 9.4(3) . . . . ?
Mn1 O14 C48 C49 -166.50(15) . . . . ?
Mn1 N2 C38 C39 160.05(17) . . . . ?
Mn1 N2 C38 C37 -20.8(2) . . . . ?
Mn1 N2 C42 C41 -159.25(18) . . . . ?
Mn1 N3 C26 C20 -6.0(3) . . . . ?
Mn1 N3 C26 C27 175.72(18) . . . . ?
Mn1 N3 C30 C29 -175.6(3) . . . . ?
Mn5 Mn4 O1 Mn2 74.81(6) . . . . ?
Mn5 Mn4 O1 Mn3 -44.45(5) . . . . ?
Mn5 Mn4 O1 Mn1 -157.42(9) . . . . ?
Mn5 Mn4 O2 Mn3 120.22(10) . . . . ?
Mn5 O8 C87 O7 -100.8(2) . . . . ?
Mn5 O8 C87 C88 81.3(2) . . . . ?
Mn5 O6 C1 O5 -9.8(3) . . . . ?
Mn5 O6 C1 C2 171.88(13) . . . . ?
Mn5 O9 C61 O10 35.3(3) . . . . ?
Mn5 O9 C61 C62 -141.59(17) . . . . ?
Mn5 O15 C74 O16 0.3(3) . . . . ?
Mn5 O15 C74 C75 -176.54(15) . . . . ?
Mn5 O00M C113 C114 172.69(18) . . . . ?
Mn5 O00M C116 C115 -146.4(2) . . . . ?
O1 Mn3 O2 Mn4 -9.57(6) . . . . ?
O1 Mn3 O2 Mn5 106.13(8) . . . . ?
O1 Mn4 O2 Mn3 9.83(7) . . . . ?
O1 Mn4 O2 Mn5 -110.38(7) . . . . ?
O3 C37 C43 N1 23.9(2) . . . . ?
O3 C37 C43 C44 -156.9(2) . . . . ?
O3 C37 C36 C31 38.9(3) . . . . ?
O3 C37 C36 C35 -141.9(2) . . . . ?
O10 Mn4 O2 Mn3 -165.82(7) . . . . ?
O10 Mn4 O2 Mn5 73.97(8) . . . . ?
O10 C61 C62 C63 -45.8(3) . . . . ?
O10 C61 C62 C67 141.2(2) . . . . ?
O12 Mn4 O1 Mn2 -65.87(8) . . . . ?
O12 Mn4 O1 Mn3 174.86(6) . . . . ?
O12 Mn4 O1 Mn1 61.90(11) . . . . ?
O2 Mn4 O1 Mn2 109.92(8) . . . . ?
O2 Mn4 O1 Mn3 -9.34(6) . . . . ?
O2 Mn4 O1 Mn1 -122.31(11) . . . . ?
O4 Mn3 O2 Mn4 49.16(19) . . . . ?
O4 Mn3 O2 Mn5 164.86(13) . . . . ?
O4 C20 C19 C14 30.7(3) . . . . ?
O4 C20 C19 C18 -148.1(2) . . . . ?
O4 C20 C26 N3 27.5(3) . . . . ?
O4 C20 C26 C27 -154.3(2) . . . . ?
O4 C20 C21 N4 27.1(2) . . . . ?
O4 C20 C21 C22 -152.9(2) . . . . ?
O16 Mn3 O2 Mn4 -171.04(7) . . . . ?
O16 Mn3 O2 Mn5 -55.34(8) . . . . ?
O16 C74 C75 C76 -35.5(3) . . . . ?
O16 C74 C75 C80 149.7(2) . . . . ?
O7 C87 C88 C93 18.3(3) . . . . ?
O7 C87 C88 C89 -159.7(2) . . . . ?
O8 Mn4 O1 Mn2 29.27(7) . . . . ?
O8 Mn4 O1 Mn3 -89.99(6) . . . . ?
O8 Mn4 O1 Mn1 157.04(10) . . . . ?
O8 Mn4 O2 Mn3 107.13(7) . . . . ?
O8 Mn4 O2 Mn5 -13.09(6) . . . . ?
O8 C87 C88 C93 -163.8(2) . . . . ?
O8 C87 C88 C89 18.2(3) . . . . ?
O5 Mn3 O2 Mn4 -83.55(6) . . . . ?
O5 Mn3 O2 Mn5 32.15(8) . . . . ?
O13 Mn4 O1 Mn2 -155.53(7) . . . . ?
O13 Mn4 O1 Mn3 85.20(6) . . . . ?
O13 Mn4 O1 Mn1 -27.76(11) . . . . ?
O13 Mn4 O2 Mn3 -77.85(7) . . . . ?
O13 Mn4 O2 Mn5 161.94(7) . . . . ?
O13 C48 C49 C50 -36.6(3) . . . . ?
O13 C48 C49 C54 147.5(2) . . . . ?
O14 C48 C49 C50 139.7(2) . . . . ?
O14 C48 C49 C54 -36.1(3) . . . . ?
O9 C61 C62 C63 131.4(2) . . . . ?
O9 C61 C62 C67 -41.6(3) . . . . ?
O15 C74 C75 C76 141.7(2) . . . . ?
O15 C74 C75 C80 -33.1(3) . . . . ?
O00M C116 C115 C114 -34.0(3) . . . . ?
N4 Mn3 O2 Mn4 102.24(7) . . . . ?
N4 Mn3 O2 Mn5 -142.06(8) . . . . ?
N4 C21 C22 C23 2.6(3) . . . . ?
N4 C25 C24 C23 3.4(4) . . . . ?
N1 C47 C46 C45 0.0(4) . . . . ?
N1 C43 C44 C45 1.2(3) . . . . ?
N2 C38 C39 C40 1.2(3) . . . . ?
N2 C38 C37 O3 33.7(2) . . . . ?
N2 C38 C37 C43 153.22(18) . . . . ?
N2 C38 C37 C36 -88.5(2) . . . . ?
N2 C42 C41 C40 1.4(4) . . . . ?
N3 C26 C27 C28 -0.3(4) . . . . ?
N3 C30 C29 C28 0.4(5) . . . . ?
C12 C11 C10 C9 -3.7(3) . . . . ?
C12 C11 C10 C31 175.90(19) . . . . ?
C12 C13 C8 C9 0.1(3) . . . . ?
C12 C13 C8 C7 179.22(19) . . . . ?
C101 C106 C107 C108 46.2(3) . . . . ?
C101 C106 C107 C112 -136.6(2) . . . . ?
C101 C106 C105 C104 0.2(4) . . . . ?
C101 C102 C103 C104 0.7(4) . . . . ?
C38 N2 C42 C41 -0.3(3) . . . . ?
C38 C39 C40 C41 -0.2(3) . . . . ?
C38 C37 C43 N1 -94.6(2) . . . . ?
C38 C37 C43 C44 84.5(2) . . . . ?
C38 C37 C36 C31 158.8(2) . . . . ?
C38 C37 C36 C35 -21.9(3) . . . . ?
C87 C88 C89 C90 177.0(2) . . . . ?
C11 C12 C13 C8 -1.1(3) . . . . ?
C11 C12 C14 C15 -117.5(2) . . . . ?
C11 C12 C14 C19 63.7(3) . . . . ?
C20 C19 C14 C12 0.1(3) . . . . ?
C20 C19 C14 C15 -178.64(19) . . . . ?
C20 C19 C18 C17 179.1(2) . . . . ?
C20 C26 C27 C28 -178.5(2) . . . . ?
C20 C21 C22 C23 -177.4(2) . . . . ?
C106 C101 C100 O12 -143.2(2) . . . . ?
C106 C101 C100 O11 38.9(3) . . . . ?
C106 C101 C102 C103 -1.9(4) . . . . ?
C106 C107 C112 C111 -177.8(2) . . . . ?
C13 C12 C11 C10 2.8(3) . . . . ?
C13 C12 C14 C15 62.0(3) . . . . ?
C13 C12 C14 C19 -116.8(2) . . . . ?
C13 C8 C7 C2 59.4(3) . . . . ?
C13 C8 C7 C6 -111.6(2) . . . . ?
C100 C101 C106 C107 11.6(3) . . . . ?
C100 C101 C106 C105 -171.3(2) . . . . ?
C100 C101 C102 C103 171.1(2) . . . . ?
C9 C8 C7 C2 -121.6(2) . . . . ?
C9 C8 C7 C6 67.5(3) . . . . ?
C8 C9 C10 C11 2.7(3) . . . . ?
C8 C9 C10 C31 -176.84(19) . . . . ?
C8 C7 C2 C3 -166.37(19) . . . . ?
C8 C7 C2 C1 16.2(3) . . . . ?
C8 C7 C6 C5 168.4(2) . . . . ?
C7 C2 C3 C4 -3.0(3) . . . . ?
C7 C2 C1 O5 9.9(3) . . . . ?
C7 C2 C1 O6 -171.67(19) . . . . ?
C7 C6 C5 C4 -0.6(3) . . . . ?
C31 C32 C33 C34 1.5(4) . . . . ?
C15 C16 C17 C18 -0.4(4) . . . . ?
C48 C49 C50 C51 -173.3(2) . . . . ?
C48 C49 C54 C55 -7.8(4) . . . . ?
C48 C49 C54 C53 174.6(2) . . . . ?
C61 C62 C67 C68 -12.9(4) . . . . ?
C61 C62 C67 C66 170.7(3) . . . . ?
C19 C20 C26 N3 150.05(19) . . . . ?
C19 C20 C26 C27 -31.7(3) . . . . ?
C19 C20 C21 N4 -94.5(2) . . . . ?
C19 C20 C21 C22 85.5(3) . . . . ?
C19 C18 C17 C16 -0.1(4) . . . . ?
C2 C7 C6 C5 -2.9(3) . . . . ?
C2 C3 C4 C5 -0.6(3) . . . . ?
C14 C12 C11 C10 -177.65(19) . . . . ?
C14 C12 C13 C8 179.42(19) . . . . ?
C14 C15 C16 C17 0.9(3) . . . . ?
C14 C19 C18 C17 0.2(3) . . . . ?
C26 N3 C30 C29 -0.6(4) . . . . ?
C26 C20 C19 C14 -90.0(2) . . . . ?
C26 C20 C19 C18 91.1(2) . . . . ?
C26 C20 C21 N4 143.81(18) . . . . ?
C26 C20 C21 C22 -36.1(3) . . . . ?
C26 C27 C28 C29 0.1(5) . . . . ?
C74 C75 C76 C77 -172.0(2) . . . . ?
C74 C75 C80 C81 -7.8(4) . . . . ?
C74 C75 C80 C79 172.9(2) . . . . ?
C10 C9 C8 C13 -0.9(3) . . . . ?
C10 C9 C8 C7 -179.97(19) . . . . ?
C10 C31 C36 C37 -11.1(3) . . . . ?
C10 C31 C36 C35 169.6(2) . . . . ?
C10 C31 C32 C33 -171.8(2) . . . . ?
C21 N4 C25 C24 -0.7(3) . . . . ?
C21 C20 C19 C14 150.2(2) . . . . ?
C21 C20 C19 C18 -28.7(3) . . . . ?
C21 C20 C26 N3 -89.0(2) . . . . ?
C21 C20 C26 C27 89.3(3) . . . . ?
C39 C38 C37 O3 -147.2(2) . . . . ?
C39 C38 C37 C43 -27.7(3) . . . . ?
C39 C38 C37 C36 90.7(2) . . . . ?
C39 C40 C41 C42 -1.1(4) . . . . ?
C108 C107 C112 C111 -0.5(4) . . . . ?
C108 C109 C110 C111 0.5(4) . . . . ?
C3 C2 C1 O5 -167.55(19) . . . . ?
C3 C2 C1 O6 10.9(3) . . . . ?
C42 N2 C38 C39 -1.0(3) . . . . ?
C42 N2 C38 C37 178.17(19) . . . . ?
C25 N4 C21 C20 177.68(19) . . . . ?
C25 N4 C21 C22 -2.4(3) . . . . ?
C47 N1 C43 C37 176.85(19) . . . . ?
C47 N1 C43 C44 -2.3(3) . . . . ?
C107 C106 C105 C104 177.5(2) . . . . ?
C107 C108 C109 C110 -0.3(3) . . . . ?
C107 C112 C111 C110 0.7(4) . . . . ?
C1 C2 C3 C4 174.6(2) . . . . ?
C37 C38 C39 C40 -177.8(2) . . . . ?
C37 C43 C44 C45 -177.8(2) . . . . ?
C43 N1 C47 C46 1.7(3) . . . . ?
C43 C37 C36 C31 -82.0(2) . . . . ?
C43 C37 C36 C35 97.3(2) . . . . ?
C6 C7 C2 C3 4.6(3) . . . . ?
C6 C7 C2 C1 -172.77(19) . . . . ?
C6 C5 C4 C3 2.4(3) . . . . ?
C93 C88 C89 C90 -1.1(4) . . . . ?
C93 C94 C99 C98 -177.0(2) . . . . ?
C93 C92 C91 C90 -0.3(4) . . . . ?
C35 C34 C33 C32 -2.3(4) . . . . ?
C88 C93 C94 C95 53.2(3) . . . . ?
C88 C93 C94 C99 -131.0(2) . . . . ?
C88 C93 C92 C91 -0.6(4) . . . . ?
C88 C89 C90 C91 0.2(4) . . . . ?
C95 C94 C99 C98 -1.0(4) . . . . ?
C95 C96 C97 C98 -0.5(4) . . . . ?
C36 C31 C10 C11 -106.3(2) . . . . ?
C36 C31 C10 C9 73.3(3) . . . . ?
C36 C31 C32 C33 1.1(4) . . . . ?
C36 C37 C43 N1 146.08(18) . . . . ?
C36 C37 C43 C44 -34.8(3) . . . . ?
C36 C35 C34 C33 0.6(4) . . . . ?
C94 C93 C88 C87 5.3(4) . . . . ?
C94 C93 C88 C89 -176.7(2) . . . . ?
C94 C93 C92 C91 177.6(2) . . . . ?
C94 C95 C96 C97 -0.3(4) . . . . ?
C94 C99 C98 C97 0.3(4) . . . . ?
C49 C50 C51 C52 -2.6(4) . . . . ?
C49 C54 C53 C52 -0.7(4) . . . . ?
C16 C15 C14 C12 -179.6(2) . . . . ?
C16 C15 C14 C19 -0.8(3) . . . . ?
C18 C19 C14 C12 179.0(2) . . . . ?
C18 C19 C14 C15 0.2(3) . . . . ?
C75 C76 C77 C78 -1.6(4) . . . . ?
C75 C80 C79 C78 -0.7(4) . . . . ?
C63 C62 C67 C68 174.3(2) . . . . ?
C63 C62 C67 C66 -2.1(4) . . . . ?
C63 C64 C65 C66 -1.1(5) . . . . ?
C22 C23 C24 C25 -3.0(4) . . . . ?
C102 C101 C106 C107 -175.7(2) . . . . ?
C102 C101 C106 C105 1.4(3) . . . . ?
C102 C101 C100 O12 44.0(3) . . . . ?
C102 C101 C100 O11 -133.9(2) . . . . ?
C99 C98 C97 C96 0.5(4) . . . . ?
C44 C45 C46 C47 -1.0(4) . . . . ?
C89 C90 C91 C92 0.5(4) . . . . ?
C76 C75 C80 C81 177.6(3) . . . . ?
C76 C75 C80 C79 -1.7(4) . . . . ?
C76 C77 C78 C79 -0.8(5) . . . . ?
C27 C28 C29 C30 -0.2(5) . . . . ?
C62 C63 C64 C65 -1.2(5) . . . . ?
C62 C67 C68 C69 -43.1(4) . . . . ?
C62 C67 C68 C73 139.4(3) . . . . ?
C62 C67 C66 C65 -0.2(5) . . . . ?
C92 C93 C88 C87 -176.6(2) . . . . ?
C92 C93 C88 C89 1.3(3) . . . . ?
C92 C93 C94 C95 -124.9(2) . . . . ?
C92 C93 C94 C99 50.9(3) . . . . ?
C96 C95 C94 C93 176.9(2) . . . . ?
C96 C95 C94 C99 1.1(3) . . . . ?
C24 C23 C22 C21 0.1(4) . . . . ?
C46 C45 C44 C43 0.4(4) . . . . ?
C55 C56 C57 C58 0.8(4) . . . . ?
C55 C54 C53 C52 -178.4(3) . . . . ?
C55 C60 C59 C58 0.1(5) . . . . ?
C32 C31 C10 C11 66.2(3) . . . . ?
C32 C31 C10 C9 -114.2(3) . . . . ?
C32 C31 C36 C37 176.6(2) . . . . ?
C32 C31 C36 C35 -2.7(3) . . . . ?
C56 C55 C54 C49 -41.5(4) . . . . ?
C56 C55 C54 C53 136.1(3) . . . . ?
C56 C55 C60 C59 0.8(4) . . . . ?
C56 C57 C58 C59 0.1(5) . . . . ?
C67 C68 C69 C70 -178.2(3) . . . . ?
C67 C68 C73 C72 178.6(3) . . . . ?
C67 C66 C65 C64 1.8(5) . . . . ?
C81 C80 C79 C78 179.9(3) . . . . ?
C81 C86 C85 C84 -0.7(4) . . . . ?
C81 C82 C83 C84 0.5(5) . . . . ?
C105 C106 C107 C108 -130.9(2) . . . . ?
C105 C106 C107 C112 46.3(3) . . . . ?
C105 C104 C103 C102 0.9(4) . . . . ?
C68 C67 C66 C65 -176.7(3) . . . . ?
C68 C69 C70 C71 -0.3(4) . . . . ?
C109 C108 C107 C106 177.6(2) . . . . ?
C109 C108 C107 C112 0.3(3) . . . . ?
C109 C110 C111 C112 -0.7(4) . . . . ?
C34 C35 C36 C31 1.9(3) . . . . ?
C34 C35 C36 C37 -177.4(2) . . . . ?
C80 C75 C76 C77 2.9(4) . . . . ?
C80 C81 C86 C85 177.1(2) . . . . ?
C80 C81 C82 C83 -176.9(3) . . . . ?
C80 C79 C78 C77 2.0(5) . . . . ?
C50 C49 C54 C55 176.5(2) . . . . ?
C50 C49 C54 C53 -1.1(4) . . . . ?
C50 C51 C52 C53 0.8(5) . . . . ?
C103 C104 C105 C106 -1.4(4) . . . . ?
C54 C49 C50 C51 2.8(4) . . . . ?
C54 C55 C56 C57 -179.0(2) . . . . ?
C54 C55 C60 C59 178.5(3) . . . . ?
C54 C53 C52 C51 0.9(5) . . . . ?
C30 N3 C26 C20 178.8(2) . . . . ?
C30 N3 C26 C27 0.6(4) . . . . ?
C69 C68 C73 C72 1.0(4) . . . . ?
C86 C81 C80 C75 133.4(3) . . . . ?
C86 C81 C80 C79 -47.3(4) . . . . ?
C86 C81 C82 C83 -0.3(4) . . . . ?
C82 C81 C80 C75 -50.0(4) . . . . ?
C82 C81 C80 C79 129.3(3) . . . . ?
C82 C81 C86 C85 0.4(4) . . . . ?
C66 C67 C68 C69 133.2(3) . . . . ?
C66 C67 C68 C73 -44.3(4) . . . . ?
C64 C63 C62 C61 -170.4(3) . . . . ?
C64 C63 C62 C67 2.8(4) . . . . ?
C57 C58 C59 C60 -0.5(5) . . . . ?
C60 C55 C56 C57 -1.2(4) . . . . ?
C60 C55 C54 C49 140.9(3) . . . . ?
C60 C55 C54 C53 -41.6(4) . . . . ?
C71 C72 C73 C68 -0.5(5) . . . . ?
C70 C71 C72 C73 -0.4(5) . . . . ?
C85 C84 C83 C82 -0.8(5) . . . . ?
C113 O00M C116 C115 14.1(3) . . . . ?
C113 C114 C115 C116 40.3(3) . . . . ?
C72 C71 C70 C69 0.8(5) . . . . ?
C73 C68 C69 C70 -0.6(4) . . . . ?
C83 C84 C85 C86 0.9(4) . . . . ?
C116 O00M C113 C114 11.1(3) . . . . ?
C115 C114 C113 O00M -32.0(3) . . . . ?
C119 O17 C117 C118 176.7(7) . . . . ?
C117 O17 C119 C120 -168.8(5) . . . . ?
C122 C121 O18 C124 4.3(9) . . . . ?
C121 C122 C123 C124 39.6(10) . . . . ?
O18 C124 C123 C122 -39.4(11) . . . . ?
C123 C124 O18 C121 19.9(10) . . . . ?
C123 C122 C121 O18 -26.6(9) . . . . ?
C125 O20 C128 C127 -32.4(6) . . . . ?
C126 C127 C128 O20 13.6(6) . . . . ?
C126 C125 O20 C128 39.5(6) . . . . ?
O19 C129 C130 C131 57.9(6) . . . . ?
O20 C125 C126 C127 -32.0(5) . . . . ?
C129 O19 C132 C131 5.9(6) . . . . ?
C129 C130 C131 C132 -52.1(6) . . . . ?
C128 C127 C126 C125 12.8(6) . . . . ?
C130 C131 C132 O19 26.4(7) . . . . ?
C132 O19 C129 C130 -37.8(6) . . . . ?

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

data_1
_database_code_depnum_ccdc_archive 'CCDC 1540537'
_audit_update_record             
;
2017-03-27 deposited with the CCDC.
2017-04-25 downloaded from the CCDC.
;
_audit_creation_date             2017-03-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.02 svn.r3394 for OlexSys, GUI svn.r5324)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         
'C99 H67 Mn4 N4 O13, 1.28(C H2 Cl2), 0.65(C4 H10 O)'
_chemical_formula_sum            'C102.89 H76.08 Cl2.56 Mn4 N4 O13.65'
_chemical_formula_weight         1897.34
_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      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                   13.5028(18)
_cell_length_b                   16.598(2)
_cell_length_c                   21.517(3)
_cell_angle_alpha                77.057(3)
_cell_angle_beta                 82.240(3)
_cell_angle_gamma                83.778(3)
_cell_volume                     4641.4(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9319
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.912
_cell_measurement_theta_min      2.320
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.671
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6645
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0671 before and 0.0582 after correction. The Ratio of minimum to maximum transmission is 0.8906. The λ/2 correction factor is 0.00150.'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.358
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1948
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   0.7461
_exptl_transmission_factor_min   0.6645
_diffrn_reflns_av_R_equivalents  0.0752
_diffrn_reflns_av_unetI/netI     0.0738
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            132477
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.747
_diffrn_reflns_theta_min         1.901
_diffrn_ambient_temperature      99.99
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                18769
_reflns_number_total             28763
_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       ?
_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  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         2.220
_refine_diff_density_min         -1.476
_refine_diff_density_rms         0.137
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1108
_refine_ls_number_reflns         28763
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.1338
_refine_ls_R_factor_gt           0.0902
_refine_ls_restrained_S_all      1.064
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0990P)²+25.4332P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2506
_refine_ls_wR_factor_ref         0.2746
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 Cl4-C105 = Cl3-C105
 1.7 with sigma of 0.001
 Cl3-Cl4
 2.88 with sigma of 0.001
 Cl6-C106 = Cl5-C106
 1.7 with sigma of 0.001
 Cl5-C106 = Cl6-C106
 1.7 with sigma of 0.0001
 Cl6-Cl5
 2.9 with sigma of 0.0001
3. Others
 Sof(O14)=Sof(C101)=Sof(H10A)=Sof(H10B)=Sof(H10C)=Sof(C102)=Sof(H10D)=
 Sof(H10E)=Sof(C103)=Sof(H10F)=Sof(H10G)=Sof(C104)=Sof(H10H)=Sof(H10I)=
 Sof(H10J)=FVAR(1)
 Sof(Cl3)=Sof(Cl4)=Sof(C105)=Sof(H10M)=Sof(H10N)=FVAR(2)
 Fixed Sof: Cl5(0.2) Cl6(0.2) C106(0.2) H10O(0.2) H10P(0.2)
4.a Secondary CH2 refined with riding coordinates:
 C100(H10K,H10L), C105(H10M,H10N), C106(H10O,H10P), C102(H10D,H10E), C103(H10F,
 H10G)
4.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C9(H9), C11(H11), C13(H13), C15(H15),
 C16(H16), C17(H17), C18(H18), C22(H22), C23(H23), C24(H24), C25(H25), C27(H27),
  C28(H28), C29(H29), C30(H30), C32(H32), C33(H33), C34(H34), C35(H35),
 C39(H39), C40(H40), C41(H41), C42(H42), C44(H44), C45(H45), C46(H46), C47(H47),
  C50(H50), C51(H51), C52(H52), C53(H53), C56(H56), C57(H57), C58(H58),
 C59(H59), C60(H60), C63(H63), C64(H64), C65(H65), C66(H66), C69(H69), C70(H70),
  C71(H71), C72(H72), C73(H73), C76(H76), C77(H77), C78(H78), C79(H79),
 C82(H82), C83(H83), C84(H84), C85(H85), C86(H86), C89(H89), C90(H90), C91(H91),
  C92(H92), C99(H99), C98(H98), C97(H97), C96(H96), C95(H95)
4.c Fitted hexagon refined as free rotating group:
 C55(C56,C57,C58,C59,C60), C68(C69,C70,C71,C72,C73), C81(C82,C83,C84,C85,C86),
 C94(C99,C98,C97,C96,C95)
4.d Idealised Me refined as rotating group:
 C101(H10A,H10B,H10C), C104(H10H,H10I,H10J)
;
_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 0.59267(5) 0.16022(4) 0.27569(3) 0.02173(15) Uani 1 1 d . . . . .
Mn2 Mn 0.36379(5) 0.21869(4) 0.33744(3) 0.02005(14) Uani 1 1 d . . . . .
Mn3 Mn 0.45477(5) 0.13848(4) 0.17034(3) 0.02160(14) Uani 1 1 d . . . . .
Mn4 Mn 0.23737(5) 0.22884(4) 0.21515(3) 0.02252(15) Uani 1 1 d . . . . .
O1 O 0.5825(2) 0.19732(19) 0.17912(14) 0.0217(6) Uani 1 1 d . . . . .
O2 O 0.5194(2) 0.2419(2) 0.32791(15) 0.0234(6) Uani 1 1 d . . . . .
O3 O 0.3872(2) 0.21892(19) 0.23516(14) 0.0218(6) Uani 1 1 d . . . . .
O4 O 0.5094(2) 0.0583(2) 0.27036(15) 0.0231(6) Uani 1 1 d . . . . .
O5 O 0.4017(2) 0.0822(2) 0.35415(15) 0.0246(6) Uani 1 1 d . . . . .
O6 O 0.3703(3) 0.0405(2) 0.15972(19) 0.0342(8) Uani 1 1 d . . . . .
O7 O 0.2548(3) 0.0974(2) 0.22255(18) 0.0376(9) Uani 1 1 d . . . . .
O8 O 0.3879(3) 0.2205(2) 0.09394(17) 0.0327(8) Uani 1 1 d . . . . .
O9 O 0.2248(3) 0.2559(2) 0.11609(16) 0.0306(7) Uani 1 1 d . . . . .
O10 O 0.1338(3) 0.1972(3) 0.29554(17) 0.0347(8) Uani 1 1 d . . . . .
O11 O 0.2194(2) 0.1791(2) 0.38030(17) 0.0297(7) Uani 1 1 d . . . . .
O12 O 0.2992(3) 0.3460(2) 0.30758(17) 0.0303(7) Uani 1 1 d . . . . .
O13 O 0.2211(3) 0.3554(2) 0.2202(2) 0.0374(8) Uani 1 1 d . . . . .
N1 N 0.5870(3) 0.0816(3) 0.11301(18) 0.0260(8) Uani 1 1 d . . . . .
N2 N 0.7515(3) 0.1681(2) 0.23349(18) 0.0239(7) Uani 1 1 d . . . . .
N3 N 0.6314(3) 0.1076(2) 0.37469(18) 0.0231(7) Uani 1 1 d . . . . .
N4 N 0.3876(3) 0.2604(2) 0.42735(18) 0.0240(7) Uani 1 1 d . . . . .
C1 C 0.2632(3) 0.3853(3) 0.2572(2) 0.0274(9) Uani 1 1 d . . . . .
C2 C 0.2729(4) 0.4770(3) 0.2403(2) 0.0285(9) Uani 1 1 d . . . . .
C3 C 0.1894(4) 0.5325(3) 0.2450(3) 0.0372(12) Uani 1 1 d . . . . .
H3 H 0.1248 0.5126 0.2576 0.045 Uiso 1 1 calc R . . . .
C4 C 0.1997(4) 0.6173(3) 0.2314(3) 0.0400(13) Uani 1 1 d . . . . .
H4 H 0.1422 0.6550 0.2354 0.048 Uiso 1 1 calc R . . . .
C5 C 0.2928(4) 0.6467(3) 0.2120(3) 0.0380(12) Uani 1 1 d . . . . .
H5 H 0.2997 0.7047 0.2025 0.046 Uiso 1 1 calc R . . . .
C6 C 0.3765(4) 0.5912(3) 0.2064(2) 0.0322(10) Uani 1 1 d . . . . .
H6 H 0.4407 0.6118 0.1933 0.039 Uiso 1 1 calc R . . . .
C7 C 0.3682(4) 0.5057(3) 0.2198(2) 0.0268(9) Uani 1 1 d . . . . .
C8 C 0.4599(4) 0.4480(3) 0.2139(2) 0.0281(10) Uani 1 1 d . . . . .
C9 C 0.5186(4) 0.4258(3) 0.2645(2) 0.0303(10) Uani 1 1 d . . . . .
H9 H 0.4966 0.4427 0.3038 0.036 Uiso 1 1 calc R . . . .
C10 C 0.6092(3) 0.3792(3) 0.2574(2) 0.0265(9) Uani 1 1 d . . . . .
C11 C 0.6429(4) 0.3573(3) 0.1993(2) 0.0274(9) Uani 1 1 d . . . . .
H11 H 0.7086 0.3312 0.1932 0.033 Uiso 1 1 calc R . . . .
C12 C 0.5827(4) 0.3727(3) 0.1494(2) 0.0263(9) Uani 1 1 d . . . . .
C13 C 0.4898(4) 0.4186(3) 0.1576(2) 0.0285(10) Uani 1 1 d . . . . .
H13 H 0.4470 0.4297 0.1246 0.034 Uiso 1 1 calc R . . . .
C14 C 0.6192(4) 0.3484(3) 0.0864(2) 0.0283(9) Uani 1 1 d . . . . .
C15 C 0.6127(4) 0.4119(4) 0.0312(3) 0.0375(12) Uani 1 1 d . . . . .
H15 H 0.5832 0.4651 0.0358 0.045 Uiso 1 1 calc R . . . .
C16 C 0.6480(4) 0.3992(4) -0.0299(3) 0.0412(13) Uani 1 1 d . . . . .
H16 H 0.6419 0.4430 -0.0665 0.049 Uiso 1 1 calc R . . . .
C17 C 0.6915(4) 0.3229(4) -0.0367(3) 0.0389(12) Uani 1 1 d . . . . .
H17 H 0.7177 0.3137 -0.0780 0.047 Uiso 1 1 calc R . . . .
C18 C 0.6972(4) 0.2590(3) 0.0170(2) 0.0310(10) Uani 1 1 d . . . . .
H18 H 0.7260 0.2059 0.0115 0.037 Uiso 1 1 calc R . . . .
C19 C 0.6622(3) 0.2698(3) 0.0788(2) 0.0262(9) Uani 1 1 d . . . . .
C20 C 0.6689(3) 0.1946(3) 0.1360(2) 0.0229(8) Uani 1 1 d . . . . .
C21 C 0.6763(3) 0.1112(3) 0.1136(2) 0.0247(9) Uani 1 1 d . . . . .
C22 C 0.7659(4) 0.0667(3) 0.0978(2) 0.0300(10) Uani 1 1 d . . . . .
H22 H 0.8281 0.0874 0.0996 0.036 Uiso 1 1 calc R . . . .
C23 C 0.7640(4) -0.0075(4) 0.0796(3) 0.0345(11) Uani 1 1 d . . . . .
H23 H 0.8250 -0.0385 0.0691 0.041 Uiso 1 1 calc R . . . .
C24 C 0.6728(4) -0.0368(4) 0.0768(3) 0.0359(11) Uani 1 1 d . . . . .
H24 H 0.6695 -0.0871 0.0632 0.043 Uiso 1 1 calc R . . . .
C25 C 0.5861(4) 0.0104(3) 0.0946(2) 0.0316(10) Uani 1 1 d . . . . .
H25 H 0.5230 -0.0093 0.0935 0.038 Uiso 1 1 calc R . . . .
C26 C 0.7627(3) 0.1956(3) 0.1693(2) 0.0233(8) Uani 1 1 d . . . . .
C27 C 0.8530(4) 0.2218(3) 0.1358(2) 0.0289(10) Uani 1 1 d . . . . .
H27 H 0.8591 0.2403 0.0905 0.035 Uiso 1 1 calc R . . . .
C28 C 0.9338(4) 0.2205(3) 0.1694(2) 0.0326(11) Uani 1 1 d . . . . .
H28 H 0.9966 0.2371 0.1473 0.039 Uiso 1 1 calc R . . . .
C29 C 0.9220(4) 0.1947(3) 0.2359(3) 0.0321(11) Uani 1 1 d . . . . .
H29 H 0.9755 0.1952 0.2603 0.039 Uiso 1 1 calc R . . . .
C30 C 0.8304(4) 0.1684(3) 0.2656(2) 0.0296(10) Uani 1 1 d . . . . .
H30 H 0.8226 0.1496 0.3109 0.036 Uiso 1 1 calc R . . . .
C31 C 0.6740(4) 0.3554(3) 0.3113(2) 0.0285(10) Uani 1 1 d . . . . .
C32 C 0.7609(4) 0.3976(4) 0.3026(3) 0.0475(16) Uani 1 1 d . . . . .
H32 H 0.7759 0.4366 0.2636 0.057 Uiso 1 1 calc R . . . .
C33 C 0.8251(5) 0.3838(5) 0.3492(4) 0.059(2) Uani 1 1 d . . . . .
H33 H 0.8833 0.4136 0.3421 0.070 Uiso 1 1 calc R . . . .
C34 C 0.8053(4) 0.3269(4) 0.4063(3) 0.0460(15) Uani 1 1 d . . . . .
H34 H 0.8487 0.3182 0.4389 0.055 Uiso 1 1 calc R . . . .
C35 C 0.7212(4) 0.2828(3) 0.4151(3) 0.0349(11) Uani 1 1 d . . . . .
H35 H 0.7084 0.2427 0.4537 0.042 Uiso 1 1 calc R . . . .
C36 C 0.6540(3) 0.2956(3) 0.3683(2) 0.0271(9) Uani 1 1 d . . . . .
C37 C 0.5608(3) 0.2456(3) 0.3832(2) 0.0220(8) Uani 1 1 d . . . . .
C38 C 0.5929(3) 0.1548(3) 0.4161(2) 0.0214(8) Uani 1 1 d . . . . .
C39 C 0.5827(3) 0.1223(3) 0.4820(2) 0.0245(9) Uani 1 1 d . . . . .
H39 H 0.5555 0.1565 0.5111 0.029 Uiso 1 1 calc R . . . .
C40 C 0.6128(4) 0.0391(3) 0.5045(2) 0.0291(10) Uani 1 1 d . . . . .
H40 H 0.6051 0.0156 0.5493 0.035 Uiso 1 1 calc R . . . .
C41 C 0.6537(4) -0.0089(3) 0.4617(2) 0.0278(9) Uani 1 1 d . . . . .
H41 H 0.6755 -0.0656 0.4760 0.033 Uiso 1 1 calc R . . . .
C42 C 0.6624(3) 0.0281(3) 0.3968(2) 0.0252(9) Uani 1 1 d . . . . .
H42 H 0.6916 -0.0044 0.3668 0.030 Uiso 1 1 calc R . . . .
C43 C 0.4792(3) 0.2832(3) 0.4283(2) 0.0252(9) Uani 1 1 d . . . . .
C44 C 0.4964(4) 0.3365(3) 0.4668(3) 0.0333(11) Uani 1 1 d . . . . .
H44 H 0.5620 0.3519 0.4671 0.040 Uiso 1 1 calc R . . . .
C45 C 0.4156(4) 0.3665(3) 0.5046(3) 0.0358(11) Uani 1 1 d . . . . .
H45 H 0.4256 0.4036 0.5306 0.043 Uiso 1 1 calc R . . . .
C46 C 0.3206(4) 0.3426(3) 0.5046(2) 0.0325(10) Uani 1 1 d . . . . .
H46 H 0.2647 0.3617 0.5309 0.039 Uiso 1 1 calc R . . . .
C47 C 0.3102(4) 0.2893(3) 0.4645(2) 0.0297(10) Uani 1 1 d . . . . .
H47 H 0.2453 0.2727 0.4636 0.036 Uiso 1 1 calc R . . . .
C48 C 0.4425(3) 0.0365(3) 0.3177(2) 0.0212(8) Uani 1 1 d . . . . .
C49 C 0.4087(3) -0.0503(3) 0.3309(2) 0.0240(9) Uani 1 1 d . . . . .
C50 C 0.3050(4) -0.0556(3) 0.3436(2) 0.0275(9) Uani 1 1 d . . . . .
H50 H 0.2613 -0.0064 0.3413 0.033 Uiso 1 1 calc R . . . .
C51 C 0.2654(4) -0.1325(4) 0.3597(3) 0.0362(12) Uani 1 1 d . . . . .
H51 H 0.1948 -0.1359 0.3660 0.043 Uiso 1 1 calc R . . . .
C52 C 0.3300(5) -0.2045(3) 0.3665(3) 0.0397(13) Uani 1 1 d . . . . .
H52 H 0.3033 -0.2572 0.3795 0.048 Uiso 1 1 calc R . . . .
C53 C 0.4321(4) -0.1998(3) 0.3543(3) 0.0377(12) Uani 1 1 d . . . . .
H53 H 0.4753 -0.2494 0.3585 0.045 Uiso 1 1 calc R . . . .
C54 C 0.4736(4) -0.1225(3) 0.3357(2) 0.0265(9) Uani 1 1 d . . . . .
C55 C 0.58723(17) -0.1249(2) 0.32487(15) 0.0288(10) Uani 1 1 d . . . . .
C56 C 0.6383(2) -0.0892(2) 0.26634(13) 0.0352(11) Uani 1 1 d G . . . .
H56 H 0.6019 -0.0615 0.2317 0.042 Uiso 1 1 calc R . . . .
C57 C 0.7425(2) -0.0940(2) 0.25842(14) 0.0405(12) Uani 1 1 d G . . . .
H57 H 0.7774 -0.0696 0.2184 0.049 Uiso 1 1 calc R . . . .
C58 C 0.79563(17) -0.1346(3) 0.30903(18) 0.0449(14) Uani 1 1 d G . . . .
H58 H 0.8668 -0.1379 0.3036 0.054 Uiso 1 1 calc R . . . .
C59 C 0.7446(2) -0.1703(2) 0.36756(15) 0.0392(12) Uani 1 1 d G . . . .
H59 H 0.7809 -0.1980 0.4022 0.047 Uiso 1 1 calc R . . . .
C60 C 0.6404(2) -0.1654(2) 0.37548(12) 0.0312(10) Uani 1 1 d G . . . .
H60 H 0.6055 -0.1898 0.4155 0.037 Uiso 1 1 calc R . . . .
C61 C 0.2833(4) 0.0467(3) 0.1874(2) 0.0292(10) Uani 1 1 d . . . . .
C62 C 0.2057(4) -0.0081(3) 0.1787(3) 0.0320(10) Uani 1 1 d . . . . .
C63 C 0.1059(4) 0.0161(4) 0.1964(3) 0.0411(13) Uani 1 1 d . . . . .
H63 H 0.0906 0.0623 0.2163 0.049 Uiso 1 1 calc R . . . .
C64 C 0.0282(5) -0.0256(5) 0.1857(4) 0.0560(18) Uani 1 1 d . . . . .
H64 H -0.0396 -0.0068 0.1965 0.067 Uiso 1 1 calc R . . . .
C65 C 0.0508(5) -0.0947(5) 0.1592(4) 0.060(2) Uani 1 1 d . . . . .
H65 H -0.0017 -0.1246 0.1526 0.073 Uiso 1 1 calc R . . . .
C66 C 0.1508(5) -0.1208(4) 0.1422(4) 0.0514(16) Uani 1 1 d . . . . .
H66 H 0.1655 -0.1677 0.1232 0.062 Uiso 1 1 calc R . . . .
C67 C 0.2299(4) -0.0790(3) 0.1525(3) 0.0353(11) Uani 1 1 d . . . . .
C68 C 0.3342(2) -0.1153(2) 0.13714(15) 0.0292(10) Uani 1 1 d . . . . .
C69 C 0.3927(2) -0.1471(2) 0.18685(12) 0.0306(10) Uani 1 1 d G . . . .
H69 H 0.3691 -0.1403 0.2291 0.037 Uiso 1 1 calc R . . . .
C70 C 0.4856(2) -0.1890(2) 0.17467(14) 0.0353(11) Uani 1 1 d G . . . .
H70 H 0.5256 -0.2108 0.2086 0.042 Uiso 1 1 calc R . . . .
C71 C 0.5201(2) -0.1991(2) 0.11279(17) 0.0374(12) Uani 1 1 d G . . . .
H71 H 0.5836 -0.2277 0.1045 0.045 Uiso 1 1 calc R . . . .
C72 C 0.4616(3) -0.1672(2) 0.06309(12) 0.0406(12) Uani 1 1 d G . . . .
H72 H 0.4851 -0.1740 0.0208 0.049 Uiso 1 1 calc R . . . .
C73 C 0.3686(2) -0.1253(2) 0.07526(13) 0.0385(12) Uani 1 1 d G . . . .
H73 H 0.3286 -0.1035 0.0413 0.046 Uiso 1 1 calc R . . . .
C74 C 0.1430(3) 0.1751(3) 0.3542(2) 0.0269(9) Uani 1 1 d . . . . .
C75 C 0.0531(3) 0.1368(3) 0.3959(2) 0.0295(10) Uani 1 1 d . . . . .
C76 C 0.0192(4) 0.0694(4) 0.3803(3) 0.0367(12) Uani 1 1 d . . . . .
H76 H 0.0512 0.0495 0.3439 0.044 Uiso 1 1 calc R . . . .
C77 C -0.0619(4) 0.0300(4) 0.4175(3) 0.0484(17) Uani 1 1 d . . . . .
H77 H -0.0848 -0.0164 0.4062 0.058 Uiso 1 1 calc R . . . .
C78 C -0.1084(4) 0.0581(5) 0.4700(3) 0.056(2) Uani 1 1 d . . . . .
H78 H -0.1623 0.0303 0.4960 0.067 Uiso 1 1 calc R . . . .
C79 C -0.0768(4) 0.1270(4) 0.4852(3) 0.0460(15) Uani 1 1 d . . . . .
H79 H -0.1110 0.1472 0.5209 0.055 Uiso 1 1 calc R . . . .
C80 C 0.0052(4) 0.1679(4) 0.4489(3) 0.0343(11) Uani 1 1 d . . . . .
C81 C 0.0328(3) 0.2435(2) 0.4664(2) 0.0415(13) Uani 1 1 d . . . . .
C82 C 0.0539(3) 0.3138(2) 0.41948(16) 0.0433(14) Uani 1 1 d G . . . .
H82 H 0.0577 0.3121 0.3754 0.052 Uiso 1 1 calc R . . . .
C83 C 0.0696(3) 0.3867(2) 0.4370(2) 0.0575(19) Uani 1 1 d G . . . .
H83 H 0.0840 0.4348 0.4050 0.069 Uiso 1 1 calc R . . . .
C84 C 0.0640(3) 0.3892(3) 0.5016(3) 0.069(2) Uani 1 1 d G . . . .
H84 H 0.0747 0.4390 0.5136 0.083 Uiso 1 1 calc R . . . .
C85 C 0.0429(4) 0.3189(3) 0.54853(19) 0.068(2) Uani 1 1 d G . . . .
H85 H 0.0391 0.3206 0.5926 0.081 Uiso 1 1 calc R . . . .
C86 C 0.0273(3) 0.2460(3) 0.53096(17) 0.0565(18) Uani 1 1 d G . . . .
H86 H 0.0128 0.1979 0.5631 0.068 Uiso 1 1 calc R . . . .
C87 C 0.3049(4) 0.2539(3) 0.0783(2) 0.0274(9) Uani 1 1 d . . . . .
C88 C 0.3058(4) 0.3000(3) 0.0094(2) 0.0299(10) Uani 1 1 d . . . . .
C89 C 0.3860(4) 0.3467(3) -0.0151(3) 0.0361(11) Uani 1 1 d . . . . .
H89 H 0.4380 0.3455 0.0109 0.043 Uiso 1 1 calc R . . . .
C90 C 0.3925(6) 0.3959(4) -0.0772(3) 0.0460(15) Uani 1 1 d . . . . .
H90 H 0.4487 0.4273 -0.0936 0.055 Uiso 1 1 calc R . . . .
C91 C 0.3168(6) 0.3980(5) -0.1138(3) 0.060(2) Uani 1 1 d . . . . .
H91 H 0.3185 0.4338 -0.1551 0.072 Uiso 1 1 calc R . . . .
C92 C 0.2390(5) 0.3496(5) -0.0921(3) 0.0521(17) Uani 1 1 d . . . . .
H92 H 0.1896 0.3496 -0.1197 0.063 Uiso 1 1 calc R . . . .
C93 C 0.2298(4) 0.2989(4) -0.0293(2) 0.0403(13) Uani 1 1 d . . . . .
C94 C 0.1474(3) 0.2411(3) -0.01024(19) 0.0468(16) Uani 1 1 d . . . . .
C99 C 0.1664(3) 0.1592(3) 0.02118(19) 0.0516(18) Uani 1 1 d G . . . .
H99 H 0.2296 0.1410 0.0365 0.062 Uiso 1 1 calc R . . . .
C98 C 0.0930(4) 0.1038(3) 0.0302(2) 0.077(3) Uani 1 1 d G . . . .
H98 H 0.1060 0.0478 0.0517 0.093 Uiso 1 1 calc R . . . .
C97 C 0.0006(3) 0.1303(4) 0.0078(3) 0.091(4) Uani 1 1 d G . . . .
H97 H -0.0496 0.0925 0.0140 0.109 Uiso 1 1 calc R . . . .
C96 C -0.0184(2) 0.2123(5) -0.0236(2) 0.095(4) Uani 1 1 d G . . . .
H96 H -0.0816 0.2304 -0.0389 0.114 Uiso 1 1 calc R . . . .
C95 C 0.0550(3) 0.2677(3) -0.0326(2) 0.069(3) Uani 1 1 d G . . . .
H95 H 0.0420 0.3237 -0.0541 0.082 Uiso 1 1 calc R . . . .
Cl1 Cl 0.4198(2) 0.56481(14) 0.39982(16) 0.0961(9) Uani 1 1 d . . . A 1
Cl2 Cl 0.2050(3) 0.5761(2) 0.43044(18) 0.1217(13) Uani 1 1 d . . . A 1
C100 C 0.3061(6) 0.5382(5) 0.3834(4) 0.0614(19) Uani 1 1 d . . . A 1
H10K H 0.2981 0.5607 0.3375 0.074 Uiso 1 1 calc R . . A 1
H10L H 0.3069 0.4770 0.3913 0.074 Uiso 1 1 calc R . . A 1
Cl3 Cl 0.1711(12) 0.4559(8) 0.0851(7) 0.036(5) Uiso 0.080(5) 1 d D . P B 2
Cl4 Cl 0.0997(15) 0.6035(8) -0.0008(8) 0.049(6) Uiso 0.080(5) 1 d D . P B 2
C105 C 0.133(5) 0.4999(10) 0.0122(12) 0.03(4) Uiso 0.080(5) 1 d D . P B 2
H10M H 0.1873 0.4895 -0.0214 0.040 Uiso 0.080(5) 1 calc R . P B 2
H10N H 0.0745 0.4715 0.0069 0.040 Uiso 0.080(5) 1 calc R . P B 2
Cl5 Cl 0.64660(18) -0.3779(3) 0.3027(4) 0.113(5) Uiso 0.2 1 d D . P . .
Cl6 Cl 0.85874(15) -0.3528(6) 0.2778(5) 0.201(12) Uiso 0.2 1 d D . P . .
C106 C 0.73998(19) -0.3208(4) 0.2600(3) 0.059(9) Uiso 0.2 1 d D . P . .
H10O H 0.7381 -0.3194 0.2139 0.071 Uiso 0.2 1 calc R . P . .
H10P H 0.7250 -0.2631 0.2661 0.071 Uiso 0.2 1 calc R . P . .
O14 O 0.0619(6) 0.5215(5) 0.0676(4) 0.057(2) Uiso 0.652(10) 1 d . . P C 1
C101 C -0.0224(12) 0.4785(10) 0.1715(7) 0.080(4) Uiso 0.652(10) 1 d . . P C 1
H10A H -0.0856 0.4670 0.1589 0.121 Uiso 0.652(10) 1 calc GR . P C 1
H10B H -0.0242 0.5375 0.1723 0.121 Uiso 0.652(10) 1 calc GR . P C 1
H10C H -0.0130 0.4450 0.2144 0.121 Uiso 0.652(10) 1 calc GR . P C 1
C102 C 0.0648(10) 0.4565(8) 0.1231(6) 0.065(3) Uiso 0.652(10) 1 d . . P C 1
H10D H 0.1295 0.4526 0.1410 0.078 Uiso 0.652(10) 1 calc R . P C 1
H10E H 0.0567 0.4027 0.1125 0.078 Uiso 0.652(10) 1 calc R . P C 1
C103 C 0.1301(12) 0.4997(7) 0.0168(7) 0.054(8) Uiso 0.652(10) 1 d . . P C 1
H10F H 0.1078 0.4520 0.0034 0.064 Uiso 0.652(10) 1 calc R . P C 1
H10G H 0.1976 0.4839 0.0309 0.064 Uiso 0.652(10) 1 calc R . P C 1
C104 C 0.1336(9) 0.5738(7) -0.0385(6) 0.059(3) Uiso 0.652(10) 1 d . . P C 1
H10H H 0.1816 0.5606 -0.0739 0.088 Uiso 0.652(10) 1 calc GR . P C 1
H10I H 0.1546 0.6210 -0.0245 0.088 Uiso 0.652(10) 1 calc GR . P C 1
H10J H 0.0669 0.5880 -0.0529 0.088 Uiso 0.652(10) 1 calc GR . P C 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
Mn1 Mn3 3.2229(10) . ?
Mn1 O1 2.050(3) . ?
Mn1 O2 2.042(3) . ?
Mn1 O4 2.162(3) . ?
Mn1 N2 2.219(4) . ?
Mn1 N3 2.223(4) . ?
Mn2 O2 2.151(3) . ?
Mn2 O3 2.180(3) . ?
Mn2 O5 2.226(3) . ?
Mn2 O11 2.146(3) . ?
Mn2 O12 2.186(3) . ?
Mn2 N4 2.268(4) . ?
Mn3 O1 2.121(3) . ?
Mn3 O3 2.188(3) . ?
Mn3 O4 2.424(3) . ?
Mn3 O6 2.153(4) . ?
Mn3 O8 2.122(3) . ?
Mn3 N1 2.272(4) . ?
Mn4 O3 2.106(3) . ?
Mn4 O7 2.141(4) . ?
Mn4 O9 2.104(3) . ?
Mn4 O10 2.079(3) . ?
Mn4 O13 2.114(4) . ?
O1 C20 1.392(5) . ?
O2 C37 1.398(5) . ?
O4 C48 1.281(5) . ?
O5 C48 1.247(6) . ?
O6 C61 1.248(6) . ?
O7 C61 1.250(6) . ?
O8 C87 1.249(6) . ?
O9 C87 1.264(6) . ?
O10 C74 1.252(6) . ?
O11 C74 1.254(6) . ?
O12 C1 1.262(6) . ?
O13 C1 1.250(6) . ?
N1 C21 1.353(6) . ?
N1 C25 1.330(7) . ?
N2 C26 1.348(6) . ?
N2 C30 1.346(6) . ?
N3 C38 1.333(6) . ?
N3 C42 1.340(6) . ?
N4 C43 1.337(6) . ?
N4 C47 1.341(6) . ?
C1 C2 1.500(7) . ?
C2 C3 1.385(7) . ?
C2 C7 1.401(7) . ?
C3 H3 0.9500 . ?
C3 C4 1.390(8) . ?
C4 H4 0.9500 . ?
C4 C5 1.376(8) . ?
C5 H5 0.9500 . ?
C5 C6 1.389(8) . ?
C6 H6 0.9500 . ?
C6 C7 1.396(7) . ?
C7 C8 1.491(7) . ?
C8 C9 1.393(7) . ?
C8 C13 1.400(7) . ?
C9 H9 0.9500 . ?
C9 C10 1.384(7) . ?
C10 C11 1.383(7) . ?
C10 C31 1.505(7) . ?
C11 H11 0.9500 . ?
C11 C12 1.394(7) . ?
C12 C13 1.406(7) . ?
C12 C14 1.507(7) . ?
C13 H13 0.9500 . ?
C14 C15 1.406(7) . ?
C14 C19 1.404(7) . ?
C15 H15 0.9500 . ?
C15 C16 1.390(8) . ?
C16 H16 0.9500 . ?
C16 C17 1.367(9) . ?
C17 H17 0.9500 . ?
C17 C18 1.388(7) . ?
C18 H18 0.9500 . ?
C18 C19 1.393(7) . ?
C19 C20 1.548(6) . ?
C20 C21 1.554(7) . ?
C20 C26 1.540(6) . ?
C21 C22 1.390(7) . ?
C22 H22 0.9500 . ?
C22 C23 1.378(8) . ?
C23 H23 0.9500 . ?
C23 C24 1.386(8) . ?
C24 H24 0.9500 . ?
C24 C25 1.396(7) . ?
C25 H25 0.9500 . ?
C26 C27 1.389(6) . ?
C27 H27 0.9500 . ?
C27 C28 1.385(7) . ?
C28 H28 0.9500 . ?
C28 C29 1.392(7) . ?
C29 H29 0.9500 . ?
C29 C30 1.381(7) . ?
C30 H30 0.9500 . ?
C31 C32 1.400(7) . ?
C31 C36 1.409(6) . ?
C32 H32 0.9500 . ?
C32 C33 1.377(9) . ?
C33 H33 0.9500 . ?
C33 C34 1.386(9) . ?
C34 H34 0.9500 . ?
C34 C35 1.387(7) . ?
C35 H35 0.9500 . ?
C35 C36 1.410(6) . ?
C36 C37 1.540(6) . ?
C37 C38 1.557(6) . ?
C37 C43 1.542(7) . ?
C38 C39 1.392(6) . ?
C39 H39 0.9500 . ?
C39 C40 1.393(7) . ?
C40 H40 0.9500 . ?
C40 C41 1.373(7) . ?
C41 H41 0.9500 . ?
C41 C42 1.388(6) . ?
C42 H42 0.9500 . ?
C43 C44 1.394(7) . ?
C44 H44 0.9500 . ?
C44 C45 1.387(8) . ?
C45 H45 0.9500 . ?
C45 C46 1.383(8) . ?
C46 H46 0.9500 . ?
C46 C47 1.396(7) . ?
C47 H47 0.9500 . ?
C48 C49 1.513(6) . ?
C49 C50 1.399(6) . ?
C49 C54 1.400(7) . ?
C50 H50 0.9500 . ?
C50 C51 1.391(7) . ?
C51 H51 0.9500 . ?
C51 C52 1.393(9) . ?
C52 H52 0.9500 . ?
C52 C53 1.376(8) . ?
C53 H53 0.9500 . ?
C53 C54 1.409(7) . ?
C54 C55 1.518(6) . ?
C55 C56 1.3900 . ?
C55 C60 1.3900 . ?
C56 H56 0.9500 . ?
C56 C57 1.3900 . ?
C57 H57 0.9500 . ?
C57 C58 1.3900 . ?
C58 H58 0.9500 . ?
C58 C59 1.3900 . ?
C59 H59 0.9500 . ?
C59 C60 1.3900 . ?
C60 H60 0.9500 . ?
C61 C62 1.516(7) . ?
C62 C63 1.391(8) . ?
C62 C67 1.403(8) . ?
C63 H63 0.9500 . ?
C63 C64 1.388(9) . ?
C64 H64 0.9500 . ?
C64 C65 1.380(11) . ?
C65 H65 0.9500 . ?
C65 C66 1.400(10) . ?
C66 H66 0.9500 . ?
C66 C67 1.402(8) . ?
C67 C68 1.494(6) . ?
C68 C69 1.3900 . ?
C68 C73 1.3900 . ?
C69 H69 0.9500 . ?
C69 C70 1.3900 . ?
C70 H70 0.9500 . ?
C70 C71 1.3900 . ?
C71 H71 0.9500 . ?
C71 C72 1.3900 . ?
C72 H72 0.9500 . ?
C72 C73 1.3900 . ?
C73 H73 0.9500 . ?
C74 C75 1.516(6) . ?
C75 C76 1.376(8) . ?
C75 C80 1.406(8) . ?
C76 H76 0.9500 . ?
C76 C77 1.396(7) . ?
C77 H77 0.9500 . ?
C77 C78 1.368(11) . ?
C78 H78 0.9500 . ?
C78 C79 1.380(11) . ?
C79 H79 0.9500 . ?
C79 C80 1.410(7) . ?
C80 C81 1.486(7) . ?
C81 C82 1.3900 . ?
C81 C86 1.3900 . ?
C82 H82 0.9500 . ?
C82 C83 1.3900 . ?
C83 H83 0.9500 . ?
C83 C84 1.3900 . ?
C84 H84 0.9500 . ?
C84 C85 1.3900 . ?
C85 H85 0.9500 . ?
C85 C86 1.3900 . ?
C86 H86 0.9500 . ?
C87 C88 1.507(6) . ?
C88 C89 1.377(8) . ?
C88 C93 1.410(7) . ?
C89 H89 0.9500 . ?
C89 C90 1.398(8) . ?
C90 H90 0.9500 . ?
C90 C91 1.366(11) . ?
C91 H91 0.9500 . ?
C91 C92 1.360(11) . ?
C92 H92 0.9500 . ?
C92 C93 1.421(8) . ?
C93 C94 1.502(7) . ?
C94 C99 1.3900 . ?
C94 C95 1.3900 . ?
C99 H99 0.9500 . ?
C99 C98 1.3900 . ?
C98 H98 0.9500 . ?
C98 C97 1.3900 . ?
C97 H97 0.9500 . ?
C97 C96 1.3900 . ?
C96 H96 0.9500 . ?
C96 C95 1.3900 . ?
C95 H95 0.9500 . ?
Cl1 C100 1.744(8) . ?
Cl2 C100 1.735(9) . ?
C100 H10K 0.9900 . ?
C100 H10L 0.9900 . ?
Cl3 C105 1.7000(10) . ?
Cl4 C105 1.7000(11) . ?
C105 H10M 0.9900 . ?
C105 H10N 0.9900 . ?
Cl5 C106 1.70000(18) . ?
Cl6 C106 1.7000(2) . ?
C106 H10O 0.9900 . ?
C106 H10P 0.9900 . ?
O14 C102 1.420(15) . ?
O14 C103 1.417(17) . ?
C101 H10A 0.9800 . ?
C101 H10B 0.9800 . ?
C101 H10C 0.9800 . ?
C101 C102 1.533(19) . ?
C102 H10D 0.9900 . ?
C102 H10E 0.9900 . ?
C103 H10F 0.9900 . ?
C103 H10G 0.9900 . ?
C103 C104 1.507(17) . ?
C104 H10H 0.9800 . ?
C104 H10I 0.9800 . ?
C104 H10J 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
O1 Mn1 Mn3 40.20(8) . . ?
O1 Mn1 O4 84.94(12) . . ?
O1 Mn1 N2 76.76(13) . . ?
O1 Mn1 N3 169.06(14) . . ?
O2 Mn1 Mn3 109.41(9) . . ?
O2 Mn1 O1 113.51(13) . . ?
O2 Mn1 O4 115.60(12) . . ?
O2 Mn1 N2 122.90(14) . . ?
O2 Mn1 N3 76.19(14) . . ?
O4 Mn1 Mn3 48.78(8) . . ?
O4 Mn1 N2 121.31(14) . . ?
O4 Mn1 N3 95.50(13) . . ?
N2 Mn1 Mn3 110.58(10) . . ?
N2 Mn1 N3 93.82(14) . . ?
N3 Mn1 Mn3 143.44(10) . . ?
O2 Mn2 O3 86.24(12) . . ?
O2 Mn2 O5 91.67(12) . . ?
O2 Mn2 O12 99.21(13) . . ?
O2 Mn2 N4 73.45(13) . . ?
O3 Mn2 O5 86.87(12) . . ?
O3 Mn2 O12 85.08(13) . . ?
O3 Mn2 N4 155.07(13) . . ?
O5 Mn2 N4 107.60(13) . . ?
O11 Mn2 O2 160.23(13) . . ?
O11 Mn2 O3 111.67(13) . . ?
O11 Mn2 O5 81.43(13) . . ?
O11 Mn2 O12 90.90(13) . . ?
O11 Mn2 N4 90.91(14) . . ?
O12 Mn2 O5 165.98(13) . . ?
O12 Mn2 N4 84.11(14) . . ?
O1 Mn3 Mn1 38.60(8) . . ?
O1 Mn3 O3 79.95(12) . . ?
O1 Mn3 O4 77.17(11) . . ?
O1 Mn3 O6 157.66(14) . . ?
O1 Mn3 O8 103.99(13) . . ?
O1 Mn3 N1 73.29(14) . . ?
O3 Mn3 Mn1 64.47(8) . . ?
O3 Mn3 O4 80.31(11) . . ?
O3 Mn3 N1 153.12(13) . . ?
O4 Mn3 Mn1 42.11(8) . . ?
O6 Mn3 Mn1 134.37(11) . . ?
O6 Mn3 O3 118.05(13) . . ?
O6 Mn3 O4 92.25(13) . . ?
O6 Mn3 N1 87.50(15) . . ?
O8 Mn3 Mn1 134.69(11) . . ?
O8 Mn3 O3 89.39(13) . . ?
O8 Mn3 O4 169.32(13) . . ?
O8 Mn3 O6 90.06(15) . . ?
O8 Mn3 N1 99.40(15) . . ?
N1 Mn3 Mn1 92.15(10) . . ?
N1 Mn3 O4 91.12(13) . . ?
O3 Mn4 O7 86.66(14) . . ?
O3 Mn4 O13 90.81(14) . . ?
O9 Mn4 O3 112.62(13) . . ?
O9 Mn4 O7 94.11(15) . . ?
O9 Mn4 O13 92.96(15) . . ?
O10 Mn4 O3 114.43(13) . . ?
O10 Mn4 O7 82.63(16) . . ?
O10 Mn4 O9 132.52(14) . . ?
O10 Mn4 O13 92.43(17) . . ?
O13 Mn4 O7 172.93(15) . . ?
Mn1 O1 Mn3 101.19(12) . . ?
C20 O1 Mn1 119.4(3) . . ?
C20 O1 Mn3 120.9(3) . . ?
Mn1 O2 Mn2 105.05(14) . . ?
C37 O2 Mn1 115.9(3) . . ?
C37 O2 Mn2 118.1(3) . . ?
Mn2 O3 Mn3 139.63(15) . . ?
Mn4 O3 Mn2 100.23(13) . . ?
Mn4 O3 Mn3 99.38(13) . . ?
Mn1 O4 Mn3 89.11(11) . . ?
C48 O4 Mn1 115.8(3) . . ?
C48 O4 Mn3 118.3(3) . . ?
C48 O5 Mn2 131.8(3) . . ?
C61 O6 Mn3 110.8(3) . . ?
C61 O7 Mn4 138.9(3) . . ?
C87 O8 Mn3 141.8(3) . . ?
C87 O9 Mn4 117.5(3) . . ?
C74 O10 Mn4 132.3(3) . . ?
C74 O11 Mn2 129.6(3) . . ?
C1 O12 Mn2 133.2(3) . . ?
C1 O13 Mn4 124.4(3) . . ?
C21 N1 Mn3 115.2(3) . . ?
C25 N1 Mn3 123.6(3) . . ?
C25 N1 C21 118.8(4) . . ?
C26 N2 Mn1 113.5(3) . . ?
C30 N2 Mn1 126.2(3) . . ?
C30 N2 C26 118.0(4) . . ?
C38 N3 Mn1 112.8(3) . . ?
C38 N3 C42 119.5(4) . . ?
C42 N3 Mn1 124.8(3) . . ?
C43 N4 Mn2 115.3(3) . . ?
C43 N4 C47 119.2(4) . . ?
C47 N4 Mn2 121.2(3) . . ?
O12 C1 C2 116.2(4) . . ?
O13 C1 O12 126.7(5) . . ?
O13 C1 C2 117.1(4) . . ?
C3 C2 C1 120.7(5) . . ?
C3 C2 C7 120.4(5) . . ?
C7 C2 C1 118.9(4) . . ?
C2 C3 H3 119.9 . . ?
C2 C3 C4 120.3(5) . . ?
C4 C3 H3 119.9 . . ?
C3 C4 H4 119.9 . . ?
C5 C4 C3 120.2(5) . . ?
C5 C4 H4 119.9 . . ?
C4 C5 H5 120.2 . . ?
C4 C5 C6 119.6(5) . . ?
C6 C5 H5 120.2 . . ?
C5 C6 H6 119.4 . . ?
C5 C6 C7 121.3(5) . . ?
C7 C6 H6 119.4 . . ?
C2 C7 C8 122.0(4) . . ?
C6 C7 C2 118.2(5) . . ?
C6 C7 C8 119.8(4) . . ?
C9 C8 C7 119.1(5) . . ?
C9 C8 C13 119.7(5) . . ?
C13 C8 C7 121.2(4) . . ?
C8 C9 H9 120.1 . . ?
C10 C9 C8 119.8(5) . . ?
C10 C9 H9 120.1 . . ?
C9 C10 C31 120.5(5) . . ?
C11 C10 C9 119.9(4) . . ?
C11 C10 C31 119.5(4) . . ?
C10 C11 H11 119.2 . . ?
C10 C11 C12 121.6(4) . . ?
C12 C11 H11 119.2 . . ?
C11 C12 C13 117.8(5) . . ?
C11 C12 C14 121.5(4) . . ?
C13 C12 C14 120.4(4) . . ?
C8 C13 C12 120.6(5) . . ?
C8 C13 H13 119.7 . . ?
C12 C13 H13 119.7 . . ?
C15 C14 C12 116.0(5) . . ?
C19 C14 C12 125.7(4) . . ?
C19 C14 C15 118.3(5) . . ?
C14 C15 H15 118.9 . . ?
C16 C15 C14 122.1(5) . . ?
C16 C15 H15 118.9 . . ?
C15 C16 H16 120.4 . . ?
C17 C16 C15 119.1(5) . . ?
C17 C16 H16 120.4 . . ?
C16 C17 H17 120.2 . . ?
C16 C17 C18 119.7(5) . . ?
C18 C17 H17 120.2 . . ?
C17 C18 H18 118.8 . . ?
C17 C18 C19 122.4(5) . . ?
C19 C18 H18 118.8 . . ?
C14 C19 C20 122.5(4) . . ?
C18 C19 C14 118.3(4) . . ?
C18 C19 C20 119.2(5) . . ?
O1 C20 C19 109.2(4) . . ?
O1 C20 C21 107.6(3) . . ?
O1 C20 C26 110.6(4) . . ?
C19 C20 C21 111.4(4) . . ?
C26 C20 C19 110.3(4) . . ?
C26 C20 C21 107.7(4) . . ?
N1 C21 C20 114.6(4) . . ?
N1 C21 C22 120.9(5) . . ?
C22 C21 C20 124.4(4) . . ?
C21 C22 H22 120.2 . . ?
C23 C22 C21 119.7(5) . . ?
C23 C22 H22 120.2 . . ?
C22 C23 H23 120.2 . . ?
C22 C23 C24 119.7(5) . . ?
C24 C23 H23 120.2 . . ?
C23 C24 H24 121.3 . . ?
C23 C24 C25 117.3(5) . . ?
C25 C24 H24 121.3 . . ?
N1 C25 C24 123.5(5) . . ?
N1 C25 H25 118.3 . . ?
C24 C25 H25 118.3 . . ?
N2 C26 C20 115.1(4) . . ?
N2 C26 C27 122.1(4) . . ?
C27 C26 C20 122.8(4) . . ?
C26 C27 H27 120.4 . . ?
C28 C27 C26 119.1(4) . . ?
C28 C27 H27 120.4 . . ?
C27 C28 H28 120.4 . . ?
C27 C28 C29 119.1(4) . . ?
C29 C28 H28 120.4 . . ?
C28 C29 H29 120.9 . . ?
C30 C29 C28 118.2(4) . . ?
C30 C29 H29 120.9 . . ?
N2 C30 C29 123.3(4) . . ?
N2 C30 H30 118.3 . . ?
C29 C30 H30 118.3 . . ?
C32 C31 C10 115.5(4) . . ?
C32 C31 C36 118.9(5) . . ?
C36 C31 C10 125.5(4) . . ?
C31 C32 H32 119.2 . . ?
C33 C32 C31 121.5(5) . . ?
C33 C32 H32 119.2 . . ?
C32 C33 H33 119.8 . . ?
C32 C33 C34 120.4(5) . . ?
C34 C33 H33 119.8 . . ?
C33 C34 H34 120.6 . . ?
C33 C34 C35 118.9(5) . . ?
C35 C34 H34 120.6 . . ?
C34 C35 H35 119.0 . . ?
C34 C35 C36 122.0(5) . . ?
C36 C35 H35 119.0 . . ?
C31 C36 C35 118.2(4) . . ?
C31 C36 C37 123.5(4) . . ?
C35 C36 C37 118.3(4) . . ?
O2 C37 C36 112.6(4) . . ?
O2 C37 C38 106.9(4) . . ?
O2 C37 C43 108.5(3) . . ?
C36 C37 C38 108.4(3) . . ?
C36 C37 C43 110.9(4) . . ?
C43 C37 C38 109.4(3) . . ?
N3 C38 C37 113.5(4) . . ?
N3 C38 C39 121.0(4) . . ?
C39 C38 C37 125.5(4) . . ?
C38 C39 H39 120.4 . . ?
C38 C39 C40 119.2(4) . . ?
C40 C39 H39 120.4 . . ?
C39 C40 H40 120.2 . . ?
C41 C40 C39 119.5(4) . . ?
C41 C40 H40 120.2 . . ?
C40 C41 H41 121.0 . . ?
C40 C41 C42 118.0(5) . . ?
C42 C41 H41 121.0 . . ?
N3 C42 C41 122.8(5) . . ?
N3 C42 H42 118.6 . . ?
C41 C42 H42 118.6 . . ?
N4 C43 C37 113.6(4) . . ?
N4 C43 C44 121.7(5) . . ?
C44 C43 C37 124.7(4) . . ?
C43 C44 H44 120.7 . . ?
C45 C44 C43 118.6(5) . . ?
C45 C44 H44 120.7 . . ?
C44 C45 H45 119.9 . . ?
C46 C45 C44 120.2(5) . . ?
C46 C45 H45 119.9 . . ?
C45 C46 H46 121.3 . . ?
C45 C46 C47 117.4(5) . . ?
C47 C46 H46 121.3 . . ?
N4 C47 C46 122.9(5) . . ?
N4 C47 H47 118.5 . . ?
C46 C47 H47 118.5 . . ?
O4 C48 C49 118.8(4) . . ?
O5 C48 O4 124.6(4) . . ?
O5 C48 C49 116.6(4) . . ?
C50 C49 C48 115.3(4) . . ?
C50 C49 C54 120.2(4) . . ?
C54 C49 C48 124.4(4) . . ?
C49 C50 H50 119.8 . . ?
C51 C50 C49 120.4(5) . . ?
C51 C50 H50 119.8 . . ?
C50 C51 H51 120.2 . . ?
C50 C51 C52 119.5(5) . . ?
C52 C51 H51 120.2 . . ?
C51 C52 H52 119.8 . . ?
C53 C52 C51 120.4(5) . . ?
C53 C52 H52 119.8 . . ?
C52 C53 H53 119.5 . . ?
C52 C53 C54 121.0(5) . . ?
C54 C53 H53 119.5 . . ?
C49 C54 C53 118.5(5) . . ?
C49 C54 C55 125.1(4) . . ?
C53 C54 C55 116.4(4) . . ?
C56 C55 C54 122.1(3) . . ?
C56 C55 C60 120.0 . . ?
C60 C55 C54 117.9(3) . . ?
C55 C56 H56 120.0 . . ?
C55 C56 C57 120.0 . . ?
C57 C56 H56 120.0 . . ?
C56 C57 H57 120.0 . . ?
C56 C57 C58 120.0 . . ?
C58 C57 H57 120.0 . . ?
C57 C58 H58 120.0 . . ?
C59 C58 C57 120.0 . . ?
C59 C58 H58 120.0 . . ?
C58 C59 H59 120.0 . . ?
C58 C59 C60 120.0 . . ?
C60 C59 H59 120.0 . . ?
C55 C60 H60 120.0 . . ?
C59 C60 C55 120.0 . . ?
C59 C60 H60 120.0 . . ?
O6 C61 O7 123.3(5) . . ?
O6 C61 C62 120.1(5) . . ?
O7 C61 C62 116.6(5) . . ?
C63 C62 C61 116.7(5) . . ?
C63 C62 C67 119.9(5) . . ?
C67 C62 C61 123.4(5) . . ?
C62 C63 H63 119.2 . . ?
C64 C63 C62 121.6(6) . . ?
C64 C63 H63 119.2 . . ?
C63 C64 H64 120.4 . . ?
C65 C64 C63 119.1(6) . . ?
C65 C64 H64 120.4 . . ?
C64 C65 H65 120.0 . . ?
C64 C65 C66 120.0(6) . . ?
C66 C65 H65 120.0 . . ?
C65 C66 H66 119.3 . . ?
C65 C66 C67 121.4(6) . . ?
C67 C66 H66 119.3 . . ?
C62 C67 C68 124.8(4) . . ?
C66 C67 C62 117.9(5) . . ?
C66 C67 C68 117.3(5) . . ?
C69 C68 C67 119.0(3) . . ?
C69 C68 C73 120.0 . . ?
C73 C68 C67 120.6(3) . . ?
C68 C69 H69 120.0 . . ?
C68 C69 C70 120.0 . . ?
C70 C69 H69 120.0 . . ?
C69 C70 H70 120.0 . . ?
C69 C70 C71 120.0 . . ?
C71 C70 H70 120.0 . . ?
C70 C71 H71 120.0 . . ?
C70 C71 C72 120.0 . . ?
C72 C71 H71 120.0 . . ?
C71 C72 H72 120.0 . . ?
C73 C72 C71 120.0 . . ?
C73 C72 H72 120.0 . . ?
C68 C73 H73 120.0 . . ?
C72 C73 C68 120.0 . . ?
C72 C73 H73 120.0 . . ?
O10 C74 O11 126.3(4) . . ?
O10 C74 C75 115.2(4) . . ?
O11 C74 C75 118.4(4) . . ?
C76 C75 C74 117.6(5) . . ?
C76 C75 C80 120.3(5) . . ?
C80 C75 C74 122.1(5) . . ?
C75 C76 H76 119.7 . . ?
C75 C76 C77 120.6(6) . . ?
C77 C76 H76 119.7 . . ?
C76 C77 H77 119.9 . . ?
C78 C77 C76 120.1(6) . . ?
C78 C77 H77 119.9 . . ?
C77 C78 H78 120.1 . . ?
C77 C78 C79 119.8(5) . . ?
C79 C78 H78 120.1 . . ?
C78 C79 H79 119.3 . . ?
C78 C79 C80 121.4(6) . . ?
C80 C79 H79 119.3 . . ?
C75 C80 C79 117.6(6) . . ?
C75 C80 C81 123.7(4) . . ?
C79 C80 C81 118.6(5) . . ?
C82 C81 C80 120.7(3) . . ?
C82 C81 C86 120.0 . . ?
C86 C81 C80 118.9(3) . . ?
C81 C82 H82 120.0 . . ?
C83 C82 C81 120.0 . . ?
C83 C82 H82 120.0 . . ?
C82 C83 H83 120.0 . . ?
C82 C83 C84 120.0 . . ?
C84 C83 H83 120.0 . . ?
C83 C84 H84 120.0 . . ?
C83 C84 C85 120.0 . . ?
C85 C84 H84 120.0 . . ?
C84 C85 H85 120.0 . . ?
C86 C85 C84 120.0 . . ?
C86 C85 H85 120.0 . . ?
C81 C86 H86 120.0 . . ?
C85 C86 C81 120.0 . . ?
C85 C86 H86 120.0 . . ?
O8 C87 O9 125.3(4) . . ?
O8 C87 C88 115.1(4) . . ?
O9 C87 C88 119.5(4) . . ?
C89 C88 C87 116.1(5) . . ?
C89 C88 C93 119.8(5) . . ?
C93 C88 C87 124.1(5) . . ?
C88 C89 H89 119.3 . . ?
C88 C89 C90 121.5(6) . . ?
C90 C89 H89 119.3 . . ?
C89 C90 H90 120.6 . . ?
C91 C90 C89 118.9(6) . . ?
C91 C90 H90 120.6 . . ?
C90 C91 H91 119.5 . . ?
C92 C91 C90 121.0(6) . . ?
C92 C91 H91 119.5 . . ?
C91 C92 H92 119.2 . . ?
C91 C92 C93 121.6(6) . . ?
C93 C92 H92 119.2 . . ?
C88 C93 C92 117.1(6) . . ?
C88 C93 C94 123.6(5) . . ?
C92 C93 C94 119.0(5) . . ?
C99 C94 C93 121.0(4) . . ?
C99 C94 C95 120.0 . . ?
C95 C94 C93 118.4(4) . . ?
C94 C99 H99 120.0 . . ?
C98 C99 C94 120.0 . . ?
C98 C99 H99 120.0 . . ?
C99 C98 H98 120.0 . . ?
C99 C98 C97 120.0 . . ?
C97 C98 H98 120.0 . . ?
C98 C97 H97 120.0 . . ?
C96 C97 C98 120.0 . . ?
C96 C97 H97 120.0 . . ?
C97 C96 H96 120.0 . . ?
C97 C96 C95 120.0 . . ?
C95 C96 H96 120.0 . . ?
C94 C95 H95 120.0 . . ?
C96 C95 C94 120.0 . . ?
C96 C95 H95 120.0 . . ?
Cl1 C100 H10K 109.3 . . ?
Cl1 C100 H10L 109.3 . . ?
Cl2 C100 Cl1 111.8(5) . . ?
Cl2 C100 H10K 109.3 . . ?
Cl2 C100 H10L 109.3 . . ?
H10K C100 H10L 107.9 . . ?
Cl3 C105 H10M 108.3 . . ?
Cl3 C105 H10N 108.3 . . ?
Cl4 C105 Cl3 115.79(10) . . ?
Cl4 C105 H10M 108.3 . . ?
Cl4 C105 H10N 108.3 . . ?
H10M C105 H10N 107.4 . . ?
Cl5 C106 H10O 108.0 . . ?
Cl5 C106 H10P 108.0 . . ?
Cl6 C106 Cl5 117.066(13) . . ?
Cl6 C106 H10O 108.0 . . ?
Cl6 C106 H10P 108.0 . . ?
H10O C106 H10P 107.3 . . ?
C103 O14 C102 109.8(9) . . ?
H10A C101 H10B 109.5 . . ?
H10A C101 H10C 109.5 . . ?
H10B C101 H10C 109.5 . . ?
C102 C101 H10A 109.5 . . ?
C102 C101 H10B 109.5 . . ?
C102 C101 H10C 109.5 . . ?
O14 C102 C101 106.2(11) . . ?
O14 C102 H10D 110.5 . . ?
O14 C102 H10E 110.5 . . ?
C101 C102 H10D 110.5 . . ?
C101 C102 H10E 110.5 . . ?
H10D C102 H10E 108.7 . . ?
O14 C103 H10F 110.1 . . ?
O14 C103 H10G 110.1 . . ?
O14 C103 C104 108.0(10) . . ?
H10F C103 H10G 108.4 . . ?
C104 C103 H10F 110.1 . . ?
C104 C103 H10G 110.1 . . ?
C103 C104 H10H 109.5 . . ?
C103 C104 H10I 109.5 . . ?
C103 C104 H10J 109.5 . . ?
H10H C104 H10I 109.5 . . ?
H10H C104 H10J 109.5 . . ?
H10I C104 H10J 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Mn1 O1 C20 C19 -143.5(3) . . . . ?
Mn1 O1 C20 C21 95.4(3) . . . . ?
Mn1 O1 C20 C26 -21.9(5) . . . . ?
Mn1 O2 C37 C36 77.4(4) . . . . ?
Mn1 O2 C37 C38 -41.5(4) . . . . ?
Mn1 O2 C37 C43 -159.5(3) . . . . ?
Mn1 O4 C48 O5 23.1(5) . . . . ?
Mn1 O4 C48 C49 -157.6(3) . . . . ?
Mn1 N2 C26 C20 -15.0(5) . . . . ?
Mn1 N2 C26 C27 165.8(4) . . . . ?
Mn1 N2 C30 C29 -162.5(4) . . . . ?
Mn1 N3 C38 C37 -18.4(4) . . . . ?
Mn1 N3 C38 C39 160.7(3) . . . . ?
Mn1 N3 C42 C41 -157.6(4) . . . . ?
Mn2 O2 C37 C36 -156.7(3) . . . . ?
Mn2 O2 C37 C38 84.3(4) . . . . ?
Mn2 O2 C37 C43 -33.6(4) . . . . ?
Mn2 O5 C48 O4 31.8(6) . . . . ?
Mn2 O5 C48 C49 -147.6(3) . . . . ?
Mn2 O11 C74 O10 -2.9(8) . . . . ?
Mn2 O11 C74 C75 174.3(3) . . . . ?
Mn2 O12 C1 O13 28.7(8) . . . . ?
Mn2 O12 C1 C2 -150.7(3) . . . . ?
Mn2 N4 C43 C37 -22.9(5) . . . . ?
Mn2 N4 C43 C44 156.7(4) . . . . ?
Mn2 N4 C47 C46 -155.5(4) . . . . ?
Mn3 O1 C20 C19 89.8(4) . . . . ?
Mn3 O1 C20 C21 -31.2(4) . . . . ?
Mn3 O1 C20 C26 -148.6(3) . . . . ?
Mn3 O4 C48 O5 -80.8(5) . . . . ?
Mn3 O4 C48 C49 98.5(4) . . . . ?
Mn3 O6 C61 O7 -7.9(6) . . . . ?
Mn3 O6 C61 C62 171.5(4) . . . . ?
Mn3 O8 C87 O9 12.9(9) . . . . ?
Mn3 O8 C87 C88 -171.7(4) . . . . ?
Mn3 N1 C21 C20 -16.8(5) . . . . ?
Mn3 N1 C21 C22 160.5(4) . . . . ?
Mn3 N1 C25 C24 -160.3(4) . . . . ?
Mn4 O7 C61 O6 62.2(8) . . . . ?
Mn4 O7 C61 C62 -117.1(5) . . . . ?
Mn4 O9 C87 O8 16.4(7) . . . . ?
Mn4 O9 C87 C88 -158.9(4) . . . . ?
Mn4 O10 C74 O11 12.1(8) . . . . ?
Mn4 O10 C74 C75 -165.1(4) . . . . ?
Mn4 O13 C1 O12 -19.7(7) . . . . ?
Mn4 O13 C1 C2 159.7(3) . . . . ?
O1 C20 C21 N1 29.8(5) . . . . ?
O1 C20 C21 C22 -147.3(4) . . . . ?
O1 C20 C26 N2 23.7(6) . . . . ?
O1 C20 C26 C27 -157.1(4) . . . . ?
O2 C37 C38 N3 38.3(5) . . . . ?
O2 C37 C38 C39 -140.8(4) . . . . ?
O2 C37 C43 N4 36.2(5) . . . . ?
O2 C37 C43 C44 -143.4(4) . . . . ?
O4 C48 C49 C50 -134.9(4) . . . . ?
O4 C48 C49 C54 50.2(6) . . . . ?
O5 C48 C49 C50 44.5(6) . . . . ?
O5 C48 C49 C54 -130.4(5) . . . . ?
O6 C61 C62 C63 -163.7(5) . . . . ?
O6 C61 C62 C67 14.6(8) . . . . ?
O7 C61 C62 C63 15.7(7) . . . . ?
O7 C61 C62 C67 -166.0(5) . . . . ?
O8 C87 C88 C89 -41.5(7) . . . . ?
O8 C87 C88 C93 140.0(5) . . . . ?
O9 C87 C88 C89 134.3(5) . . . . ?
O9 C87 C88 C93 -44.3(8) . . . . ?
O10 C74 C75 C76 55.6(6) . . . . ?
O10 C74 C75 C80 -124.6(5) . . . . ?
O11 C74 C75 C76 -121.9(5) . . . . ?
O11 C74 C75 C80 57.9(7) . . . . ?
O12 C1 C2 C3 -110.3(6) . . . . ?
O12 C1 C2 C7 69.4(6) . . . . ?
O13 C1 C2 C3 70.2(7) . . . . ?
O13 C1 C2 C7 -110.1(5) . . . . ?
N1 C21 C22 C23 1.8(7) . . . . ?
N2 C26 C27 C28 -0.8(8) . . . . ?
N3 C38 C39 C40 -0.4(6) . . . . ?
N4 C43 C44 C45 -0.3(7) . . . . ?
C1 C2 C3 C4 177.7(5) . . . . ?
C1 C2 C7 C6 -177.7(5) . . . . ?
C1 C2 C7 C8 0.5(7) . . . . ?
C2 C3 C4 C5 1.1(9) . . . . ?
C2 C7 C8 C9 -95.8(6) . . . . ?
C2 C7 C8 C13 86.7(6) . . . . ?
C3 C2 C7 C6 2.0(7) . . . . ?
C3 C2 C7 C8 -179.8(5) . . . . ?
C3 C4 C5 C6 -0.3(9) . . . . ?
C4 C5 C6 C7 0.3(8) . . . . ?
C5 C6 C7 C2 -1.2(8) . . . . ?
C5 C6 C7 C8 -179.4(5) . . . . ?
C6 C7 C8 C9 82.4(6) . . . . ?
C6 C7 C8 C13 -95.1(6) . . . . ?
C7 C2 C3 C4 -2.0(9) . . . . ?
C7 C8 C9 C10 -173.5(4) . . . . ?
C7 C8 C13 C12 172.0(4) . . . . ?
C8 C9 C10 C11 2.4(7) . . . . ?
C8 C9 C10 C31 179.4(4) . . . . ?
C9 C8 C13 C12 -5.5(7) . . . . ?
C9 C10 C11 C12 -7.6(7) . . . . ?
C9 C10 C31 C32 -107.1(6) . . . . ?
C9 C10 C31 C36 72.8(7) . . . . ?
C10 C11 C12 C13 6.0(7) . . . . ?
C10 C11 C12 C14 -179.6(4) . . . . ?
C10 C31 C32 C33 177.8(7) . . . . ?
C10 C31 C36 C35 -177.9(5) . . . . ?
C10 C31 C36 C37 -0.1(8) . . . . ?
C11 C10 C31 C32 69.9(7) . . . . ?
C11 C10 C31 C36 -110.2(6) . . . . ?
C11 C12 C13 C8 0.5(7) . . . . ?
C11 C12 C14 C15 -126.5(5) . . . . ?
C11 C12 C14 C19 50.7(7) . . . . ?
C12 C14 C15 C16 176.9(5) . . . . ?
C12 C14 C19 C18 -176.5(5) . . . . ?
C12 C14 C19 C20 5.6(7) . . . . ?
C13 C8 C9 C10 4.0(7) . . . . ?
C13 C12 C14 C15 47.8(6) . . . . ?
C13 C12 C14 C19 -135.1(5) . . . . ?
C14 C12 C13 C8 -173.9(4) . . . . ?
C14 C15 C16 C17 -0.7(9) . . . . ?
C14 C19 C20 O1 37.3(6) . . . . ?
C14 C19 C20 C21 156.0(4) . . . . ?
C14 C19 C20 C26 -84.5(5) . . . . ?
C15 C14 C19 C18 0.7(7) . . . . ?
C15 C14 C19 C20 -177.3(4) . . . . ?
C15 C16 C17 C18 1.8(9) . . . . ?
C16 C17 C18 C19 -1.7(9) . . . . ?
C17 C18 C19 C14 0.4(8) . . . . ?
C17 C18 C19 C20 178.5(5) . . . . ?
C18 C19 C20 O1 -140.7(4) . . . . ?
C18 C19 C20 C21 -22.0(6) . . . . ?
C18 C19 C20 C26 97.6(5) . . . . ?
C19 C14 C15 C16 -0.5(8) . . . . ?
C19 C20 C21 N1 -89.9(4) . . . . ?
C19 C20 C21 C22 93.0(5) . . . . ?
C19 C20 C26 N2 144.7(4) . . . . ?
C19 C20 C26 C27 -36.1(6) . . . . ?
C20 C21 C22 C23 178.7(4) . . . . ?
C20 C26 C27 C28 -179.9(5) . . . . ?
C21 N1 C25 C24 1.3(7) . . . . ?
C21 C20 C26 N2 -93.6(5) . . . . ?
C21 C20 C26 C27 85.6(5) . . . . ?
C21 C22 C23 C24 0.5(8) . . . . ?
C22 C23 C24 C25 -1.8(8) . . . . ?
C23 C24 C25 N1 0.9(8) . . . . ?
C25 N1 C21 C20 -179.9(4) . . . . ?
C25 N1 C21 C22 -2.6(7) . . . . ?
C26 N2 C30 C29 -0.6(8) . . . . ?
C26 C20 C21 N1 149.1(4) . . . . ?
C26 C20 C21 C22 -28.1(6) . . . . ?
C26 C27 C28 C29 -1.3(8) . . . . ?
C27 C28 C29 C30 2.3(8) . . . . ?
C28 C29 C30 N2 -1.4(8) . . . . ?
C30 N2 C26 C20 -179.1(4) . . . . ?
C30 N2 C26 C27 1.7(7) . . . . ?
C31 C10 C11 C12 175.4(4) . . . . ?
C31 C32 C33 C34 0.4(13) . . . . ?
C31 C36 C37 O2 22.3(7) . . . . ?
C31 C36 C37 C38 140.4(5) . . . . ?
C31 C36 C37 C43 -99.5(5) . . . . ?
C32 C31 C36 C35 2.0(8) . . . . ?
C32 C31 C36 C37 179.8(5) . . . . ?
C32 C33 C34 C35 1.4(12) . . . . ?
C33 C34 C35 C36 -1.5(10) . . . . ?
C34 C35 C36 C31 -0.2(9) . . . . ?
C34 C35 C36 C37 -178.1(6) . . . . ?
C35 C36 C37 O2 -159.9(5) . . . . ?
C35 C36 C37 C38 -41.8(6) . . . . ?
C35 C36 C37 C43 78.3(6) . . . . ?
C36 C31 C32 C33 -2.2(10) . . . . ?
C36 C37 C38 N3 -83.4(4) . . . . ?
C36 C37 C38 C39 97.6(5) . . . . ?
C36 C37 C43 N4 160.3(4) . . . . ?
C36 C37 C43 C44 -19.2(6) . . . . ?
C37 C38 C39 C40 178.6(4) . . . . ?
C37 C43 C44 C45 179.3(4) . . . . ?
C38 N3 C42 C41 1.9(7) . . . . ?
C38 C37 C43 N4 -80.1(4) . . . . ?
C38 C37 C43 C44 100.3(5) . . . . ?
C38 C39 C40 C41 1.3(7) . . . . ?
C39 C40 C41 C42 -0.7(7) . . . . ?
C40 C41 C42 N3 -0.9(7) . . . . ?
C42 N3 C38 C37 179.7(4) . . . . ?
C42 N3 C38 C39 -1.2(6) . . . . ?
C43 N4 C47 C46 0.1(7) . . . . ?
C43 C37 C38 N3 155.6(4) . . . . ?
C43 C37 C38 C39 -23.5(6) . . . . ?
C43 C44 C45 C46 1.1(8) . . . . ?
C44 C45 C46 C47 -1.3(8) . . . . ?
C45 C46 C47 N4 0.7(8) . . . . ?
C47 N4 C43 C37 -179.9(4) . . . . ?
C47 N4 C43 C44 -0.3(7) . . . . ?
C48 C49 C50 C51 -176.7(4) . . . . ?
C48 C49 C54 C53 173.9(4) . . . . ?
C48 C49 C54 C55 -3.6(7) . . . . ?
C49 C50 C51 C52 3.5(8) . . . . ?
C49 C54 C55 C56 -61.1(5) . . . . ?
C49 C54 C55 C60 119.9(4) . . . . ?
C50 C49 C54 C53 -0.7(7) . . . . ?
C50 C49 C54 C55 -178.3(4) . . . . ?
C50 C51 C52 C53 -3.2(8) . . . . ?
C51 C52 C53 C54 0.9(9) . . . . ?
C52 C53 C54 C49 1.0(8) . . . . ?
C52 C53 C54 C55 178.8(5) . . . . ?
C53 C54 C55 C56 121.3(4) . . . . ?
C53 C54 C55 C60 -57.8(5) . . . . ?
C54 C49 C50 C51 -1.6(7) . . . . ?
C54 C55 C56 C57 -179.0(4) . . . . ?
C54 C55 C60 C59 179.1(4) . . . . ?
C55 C56 C57 C58 0.0 . . . . ?
C56 C55 C60 C59 0.0 . . . . ?
C56 C57 C58 C59 0.0 . . . . ?
C57 C58 C59 C60 0.0 . . . . ?
C58 C59 C60 C55 0.0 . . . . ?
C60 C55 C56 C57 0.0 . . . . ?
C61 C62 C63 C64 174.8(6) . . . . ?
C61 C62 C67 C66 -175.0(6) . . . . ?
C61 C62 C67 C68 7.4(9) . . . . ?
C62 C63 C64 C65 2.7(11) . . . . ?
C62 C67 C68 C69 64.4(6) . . . . ?
C62 C67 C68 C73 -122.5(5) . . . . ?
C63 C62 C67 C66 3.3(9) . . . . ?
C63 C62 C67 C68 -174.3(5) . . . . ?
C63 C64 C65 C66 -1.5(13) . . . . ?
C64 C65 C66 C67 1.3(13) . . . . ?
C65 C66 C67 C62 -2.2(11) . . . . ?
C65 C66 C67 C68 175.6(7) . . . . ?
C66 C67 C68 C69 -113.2(5) . . . . ?
C66 C67 C68 C73 59.9(6) . . . . ?
C67 C62 C63 C64 -3.6(10) . . . . ?
C67 C68 C69 C70 173.2(4) . . . . ?
C67 C68 C73 C72 -173.0(4) . . . . ?
C68 C69 C70 C71 0.0 . . . . ?
C69 C68 C73 C72 0.0 . . . . ?
C69 C70 C71 C72 0.0 . . . . ?
C70 C71 C72 C73 0.0 . . . . ?
C71 C72 C73 C68 0.0 . . . . ?
C73 C68 C69 C70 0.0 . . . . ?
C74 C75 C76 C77 178.6(5) . . . . ?
C74 C75 C80 C79 -179.0(5) . . . . ?
C74 C75 C80 C81 4.4(7) . . . . ?
C75 C76 C77 C78 -0.1(8) . . . . ?
C75 C80 C81 C82 41.9(6) . . . . ?
C75 C80 C81 C86 -144.6(4) . . . . ?
C76 C75 C80 C79 0.8(7) . . . . ?
C76 C75 C80 C81 -175.8(5) . . . . ?
C76 C77 C78 C79 1.8(9) . . . . ?
C77 C78 C79 C80 -2.2(9) . . . . ?
C78 C79 C80 C75 0.9(8) . . . . ?
C78 C79 C80 C81 177.7(5) . . . . ?
C79 C80 C81 C82 -134.7(4) . . . . ?
C79 C80 C81 C86 38.8(6) . . . . ?
C80 C75 C76 C77 -1.2(8) . . . . ?
C80 C81 C82 C83 173.4(4) . . . . ?
C80 C81 C86 C85 -173.6(4) . . . . ?
C81 C82 C83 C84 0.0 . . . . ?
C82 C81 C86 C85 0.0 . . . . ?
C82 C83 C84 C85 0.0 . . . . ?
C83 C84 C85 C86 0.0 . . . . ?
C84 C85 C86 C81 0.0 . . . . ?
C86 C81 C82 C83 0.0 . . . . ?
C87 C88 C89 C90 -176.4(5) . . . . ?
C87 C88 C93 C92 176.4(5) . . . . ?
C87 C88 C93 C94 -10.3(9) . . . . ?
C88 C89 C90 C91 0.7(9) . . . . ?
C88 C93 C94 C99 -39.5(7) . . . . ?
C88 C93 C94 C95 149.6(5) . . . . ?
C89 C88 C93 C92 -2.1(9) . . . . ?
C89 C88 C93 C94 171.2(5) . . . . ?
C89 C90 C91 C92 -3.8(10) . . . . ?
C90 C91 C92 C93 4.0(11) . . . . ?
C91 C92 C93 C88 -0.9(10) . . . . ?
C91 C92 C93 C94 -174.6(6) . . . . ?
C92 C93 C94 C99 133.8(5) . . . . ?
C92 C93 C94 C95 -37.2(7) . . . . ?
C93 C88 C89 C90 2.2(9) . . . . ?
C93 C94 C99 C98 -170.8(4) . . . . ?
C93 C94 C95 C96 171.0(4) . . . . ?
C94 C99 C98 C97 0.0 . . . . ?
C99 C94 C95 C96 0.0 . . . . ?
C99 C98 C97 C96 0.0 . . . . ?
C98 C97 C96 C95 0.0 . . . . ?
C97 C96 C95 C94 0.0 . . . . ?
C95 C94 C99 C98 0.0 . . . . ?
C102 O14 C103 C104 -173.6(10) . . . . ?
C103 O14 C102 C101 -170.9(11) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
#===end
