# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2023

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

data_KMV180
_database_code_depnum_ccdc_archive 'CCDC 2299403'
loop_
_audit_author_name
_audit_author_address
'Aida I. Samigullina'
;Zelinsky Institute of Organic Chemistry,Russian Academy of Sciences
Russia
;
_audit_update_record             
;
2023-11-15 deposited with the CCDC.	2023-11-20 downloaded from the CCDC.
;
_audit_creation_date             2023-08-10
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.10.07 svn.r9718050b for OlexSys, GUI svn.r6410)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C148 H182 Mn4 N4 O14, C3 H7 N O, C H4 O, 2(C2 H3 N)'
_chemical_formula_sum            'C156 H199 Mn4 N7 O16'
_chemical_formula_weight         2647.97
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0027 0.0018 '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 0.3081 0.8121 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0051 0.0037 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0094 0.0069 '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                   16.780(3)
_cell_length_b                   18.450(4)
_cell_length_c                   23.540(5)
_cell_angle_alpha                99.17(3)
_cell_angle_beta                 101.29(3)
_cell_angle_gamma                96.07(3)
_cell_volume                     6985(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3100
_cell_measurement_temperature    100.15
_cell_measurement_theta_max      29.000
_cell_measurement_theta_min      2.900
_shelx_estimated_absorpt_T_max   0.962
_shelx_estimated_absorpt_T_min   0.868
_exptl_absorpt_coefficient_mu    0.486
_exptl_absorpt_correction_T_max  0.898
_exptl_absorpt_correction_T_min  0.686
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'XDS (Kabsh, 2010)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            violet
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.259
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             2824
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0957
_diffrn_reflns_av_unetI/netI     0.0782
_diffrn_reflns_Laue_measured_fraction_full 0.998
_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       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            126005
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        26.848
_diffrn_reflns_theta_max         29.000
_diffrn_reflns_theta_min         1.196
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rayonix SX165 CCD'
_diffrn_measurement_method       '/f scan'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.7527
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                18514
_reflns_number_total             31238
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       'XDS (Kabsh, 2010)'
_computing_data_reduction        'XDS (Kabsh, 2010)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.628
_refine_diff_density_min         -0.501
_refine_diff_density_rms         0.064
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1660
_refine_ls_number_reflns         31238
_refine_ls_number_restraints     42
_refine_ls_R_factor_all          0.1178
_refine_ls_R_factor_gt           0.0636
_refine_ls_restrained_S_all      1.015
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0837P)²+3.7088P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1516
_refine_ls_wR_factor_ref         0.1831
_refine_special_details          ?
_olex2_refinement_description    
;
1. Others
 Fixed Uiso: H1AA(0.046) H1AB(0.046) H3A(0.044) H5AA(0.043) H8AA(0.047)
 H8AB(0.047) H10A(0.05) H12A(0.054) H15A(0.052) H15B(0.052) H17A(0.055)
 H19A(0.053) H22A(0.051) H22B(0.051) H24A(0.053) H26A(0.051) H30A(0.056)
 H30B(0.056) H31A(0.052) H31B(0.052) H32A(0.052) H32B(0.052) H33A(0.066)
 H33B(0.066) H34A(0.063) H35A(0.066) H35B(0.066) H36A(0.058) H37A(0.061)
 H37B(0.061) H38A(0.059) H68A(0.071) H68B(0.071) H40A(0.066) H40B(0.066)
 H41A(0.066) H41B(0.066) H42A(0.066) H42B(0.066) H43A(0.076) H44A(0.07)
 H44B(0.07) H45A(0.07) H46A(0.07) H46B(0.07) H47A(0.076) H48A(0.076)
 H48B(0.076) H50A(0.081) H50B(0.081) H51A(0.075) H51B(0.075) H52A(0.068)
 H52B(0.068) H53A(0.073) H54A(0.088) H54B(0.088) H55A(0.085) H56A(0.091)
 H56B(0.091) H57A(0.074) H58A(0.076) H58B(0.076) H60A(0.071) H60B(0.071)
 H61A(0.071) H61B(0.071) H62A(0.093) H63A(0.083) H63B(0.083) H64A(0.083)
 H65A(0.083) H65B(0.083) H66A(0.093) H67A(0.093) H67B(0.093) H78A(0.125)
 H78B(0.125) H78C(0.125) H76A(0.06) H79A(0.125) H79B(0.125) H79C(0.125)
 H73A(0.088) H73B(0.088) H73C(0.088) H74A(0.13) H74B(0.13) H74C(0.13)
 H71A(0.061) H1BA(0.047) H1BB(0.047) H3B(0.05) H5BA(0.053) H8BA(0.052)
 H8BB(0.052) H10B(0.053) H12B(0.048) H15C(0.049) H15D(0.049) H17B(0.049)
 H19B(0.051) H22C(0.048) H22D(0.048) H24B(0.049) H26B(0.05) H30C(0.069)
 H30D(0.069) H31C(0.069) H31D(0.069) H32C(0.069) H32D(0.069) H33C(0.077)
 H34B(0.077) H34C(0.077) H35C(0.072) H35D(0.072) H36B(0.072) H37C(0.077)
 H37D(0.077) H38B(0.072) H40E(0.087) H40F(0.087) H41E(0.069) H41F(0.069)
 H42E(0.076) H42F(0.076) H43B(0.09) H44E(0.095) H44F(0.095) H45B(0.089)
 H46E(0.11) H46F(0.11) H47B(0.077) H48E(0.09) H48F(0.09) H49A(0.056)
 H49B(0.056) H51C(0.064) H51D(0.064) H52C(0.059) H52D(0.059) H53B(0.062)
 H54C(0.064) H54D(0.064) H55B(0.063) H56C(0.069) H56D(0.069) H57B(0.068)
 H58C(0.068) H58D(0.068) H60E(0.062) H60F(0.062) H61E(0.056) H61F(0.056)
 H62D(0.058) H62E(0.058) H63E(0.078) H63F(0.078) H64B(0.072) H65E(0.072)
 H65F(0.072) H66B(0.059) H67E(0.062) H67F(0.062) H68D(0.066) H74D(0.134)
 H74E(0.134) H74F(0.134) H73D(0.157) H73E(0.157) H73F(0.157) H71B(0.072)
 H79G(0.126) H79H(0.126) H79I(0.126) H78G(0.109) H78H(0.109) H78I(0.109)
 H76B(0.074) H84A(0.128) H84B(0.128) H84C(0.128) H83A(0.129) H83B(0.129)
 H83C(0.129) H81(0.08) H87A(0.085) H87B(0.085) H87C(0.085) H90A(0.08)
 H90B(0.08) H90C(0.08) H44C(0.07) H44D(0.07) H43C(0.07) H48C(0.076) H48D(0.076)
 H45C(0.07) H46C(0.076) H46D(0.076) H47C(0.076) H41C(0.066) H41D(0.066)
 H42C(0.066) H42D(0.066) H40C(0.066) H40D(0.066) H60C(0.071) H60D(0.071)
 H62B(0.071) H62C(0.071) H61C(0.071) H61D(0.071) H68C(0.093) H67C(0.093)
 H67D(0.093) H66C(0.083) H65C(0.083) H65D(0.083) H64C(0.083) H63C(0.093)
 H63D(0.093) H91A(0.124) H92A(0.178) H92B(0.178) H92C(0.178) H92D(0.178)
 H92E(0.178) H92F(0.178) H91B(0.124) H30E(0.069) H30F(0.069) H32E(0.069)
 H32F(0.069) H34D(0.072) H34E(0.072) H35E(0.072) H36C(0.072) H36D(0.072)
 H37E(0.077) H33D(0.077) H38C(0.077) H38D(0.077) H31E(0.069) H31F(0.069)
 H79D(0.125) H79E(0.125) H79F(0.125) H78D(0.125) H78E(0.125) H78F(0.125)
 H76C(0.06)
 Fixed X: H1AA(1.076841) H1AB(1.044565) H3A(1.051493) H5AA(1.005255)
 H8AA(0.966715) H8AB(0.982174) H10A(0.86972) H12A(0.641491) H15A(0.615886)
 H15B(0.692039) H17A(0.55991) H19A(0.622863) H22A(0.718683) H22B(0.772408)
 H24A(0.761732) H26A(0.983211) H30A(1.103661) H30B(1.006693) H31A(0.95929)
 H31B(0.918746) H32A(1.168054) H32B(1.112239) H33A(1.193725) H33B(1.15381)
 H34A(1.077121) H35A(0.944911) H35B(1.003274) H36A(0.932971) H37A(1.066797)
 H37B(1.049441) H38A(1.182732) H68A(0.798319) H68B(0.737612) H40A(0.73042)
 H40B(0.811517) H41A(0.599058) H41B(0.60387) H42A(0.723148) H42B(0.807243)
 H43A(0.741075) H44A(0.813324) H44B(0.732662) H45A(0.746477) H46A(0.611809)
 H46B(0.609958) H47A(0.532991) H48A(0.606058) H48B(0.603926) H50A(0.535855)
 H50B(0.587346) H51A(0.563754) H51B(0.497373) H52A(0.416489) H52B(0.429534)
 H53A(0.307867) H54A(0.340354) H54B(0.387662) H55A(0.479081) H56A(0.519199)
 H56B(0.424075) H57A(0.440205) H58A(0.348028) H58B(0.316249) H60A(0.795056)
 H60B(0.892184) H61A(0.986448) H61B(0.946702) H62A(0.983944) H63A(0.865846)
 H63B(0.851663) H64A(0.733538) H65A(0.715449) H65B(0.761345) H66A(0.829634)
 H67A(0.912429) H67B(0.964117) H78A(0.986393) H78B(1.040535) H78C(0.983282)
 H76A(1.1385) H79A(1.171125) H79B(1.195434) H79C(1.12927) H73A(1.187372)
 H73B(1.272131) H73C(1.192023) H74A(1.305717) H74B(1.278424) H74C(1.353671)
 H71A(1.223736) H1BA(0.384606) H1BB(0.307605) H3B(0.282135) H5BA(0.446155)
 H8BA(0.577439) H8BB(0.591391) H10B(0.505764) H12B(0.475127) H15C(0.53271)
 H15D(0.553669) H17B(0.387498) H19B(0.213762) H22C(0.340668) H22D(0.249987)
 H24B(0.155953) H26B(0.187694) H30C(0.272829) H30D(0.354233) H31C(0.212542)
 H31D(0.187454) H32C(0.394661) H32D(0.338015) H33C(0.312222) H34B(0.167931)
 H34C(0.201443) H35C(0.134903) H35D(0.125903) H36B(0.246345) H37C(0.254342)
 H37D(0.342335) H38B(0.101769) H40E(0.365646) H40F(0.452734) H41E(0.433901)
 H41F(0.354065) H42E(0.566145) H42F(0.572979) H43B(0.561253) H44E(0.505431)
 H44F(0.454635) H45B(0.363259) H46E(0.313052) H46F(0.284269) H47B(0.341322)
 H48E(0.481402) H48F(0.435831) H49A(0.188198) H49B(0.260395) H51C(0.122424)
 H51D(0.151778) H52C(0.263797) H52D(0.30713) H53B(0.21051) H54C(0.230383)
 H54D(0.138223) H55B(0.13515) H56C(0.043601) H56D(0.02238) H57B(0.026514)
 H58C(0.06826) H58D(0.118414) H60E(0.138998) H60F(0.104944) H61E(0.107182)
 H61F(0.052188) H62D(-0.001068) H62E(0.020222) H63E(-0.106256) H63F(-0.042985)
 H64B(0.023838) H65E(0.04242) H65F(-0.05381) H66B(-0.02943) H67E(-0.09756)
 H67F(-0.139535) H68D(-0.116714) H74D(0.419779) H74E(0.327676) H74F(0.401906)
 H73D(0.36277) H73E(0.35087) H73F(0.286821) H71B(0.454054) H79G(0.785002)
 H79H(0.858223) H79I(0.856262) H78G(0.843964) H78H(0.86058) H78I(0.778448)
 H76B(0.66871) H84A(0.732292) H84B(0.70604) H84C(0.656178) H83A(0.696605)
 H83B(0.758005) H83C(0.792485) H81(0.85353) H87A(0.174881) H87B(0.252879)
 H87C(0.16226) H90A(0.289384) H90B(0.319503) H90C(0.367994) H44C(0.743518)
 H44D(0.682772) H43C(0.801869) H48C(0.672822) H48D(0.726851) H45C(0.603566)
 H46C(0.571197) H46D(0.533257) H47C(0.586121) H41C(0.691938) H41D(0.616621)
 H42C(0.82197) H42D(0.822941) H40C(0.626528) H40D(0.708944) H60C(0.915597)
 H60D(0.818222) H62B(0.896987) H62C(0.966566) H61C(0.78029) H61D(0.734047)
 H68C(0.932388) H67C(0.792966) H67D(0.797293) H66C(0.687161) H65C(0.730314)
 H65D(0.754713) H64C(0.866172) H63C(0.935365) H63D(0.969623) H91A(0.658586)
 H92A(0.745921) H92B(0.673574) H92C(0.759936) H92D(0.674139) H92E(0.715704)
 H92F(0.771942) H91B(0.66969) H30E(0.191804) H30F(0.216325) H32E(0.349504)
 H32F(0.26225) H34D(0.126104) H34E(0.154003) H35E(0.098103) H36C(0.193229)
 H36D(0.156862) H37E(0.299653) H33D(0.252899) H38C(0.237586) H38D(0.331787)
 H31E(0.389857) H31F(0.347928) H79D(1.069092) H79E(1.114041) H79F(1.162552)
 H78D(1.118861) H78E(1.085452) H78F(1.022284) H76C(1.070928)
 Fixed Y: H1AA(0.197023) H1AB(0.125209) H3A(0.195566) H5AA(-0.002288) H8AA(-
 0.112607) H8AB(-0.117525) H10A(-0.091926) H12A(-0.096911) H15A(-0.131423)
 H15B(-0.125851) H17A(-0.016954) H19A(0.167933) H22A(0.16712) H22B(0.100617)
 H24A(0.268214) H26A(0.283111) H30A(0.240319) H30B(0.239841) H31A(0.056278)
 H31B(0.127889) H32A(0.129113) H32B(0.056872) H33A(0.245038) H33B(0.246782)
 H34A(0.308355) H35A(0.243498) H35B(0.246003) H36A(0.123853) H37A(0.134452)
 H37B(0.060043) H38A(0.12446) H68A(0.403363) H68B(0.362963) H40A(0.03432)
 H40B(0.005384) H41A(-0.137945) H41B(-0.050872) H42A(-0.187338) H42B(-0.132893)
 H43A(-0.159792) H44A(-0.037752) H44B(-0.03692) H45A(0.061296) H46A(0.009599)
 H46B(0.039046) H47A(-0.082532) H48A(-0.126846) H48B(-0.183638) H50A(0.070426)
 H50B(0.151158) H51A(0.228651) H51B(0.197864) H52A(0.073797) H52B(0.021098)
 H53A(0.075956) H54A(0.125818) H54B(0.055747) H55A(0.157129) H56A(0.262887)
 H56B(0.257001) H57A(0.283769) H58A(0.183935) H58B(0.206056) H60A(0.320282)
 H60B(0.333718) H61A(0.399973) H61B(0.425602) H62A(0.531342) H63A(0.535682)
 H63B(0.574729) H64A(0.492848) H65A(0.428343) H65B(0.510763) H66A(0.424606)
 H67A(0.5326) H67B(0.464458) H78A(-0.269347) H78B(-0.332942) H78C(-0.341007)
 H76A(-0.173029) H79A(-0.330872) H79B(-0.28009) H79C(-0.353094) H73A(-0.000293)
 H73B(0.044523) H73C(0.084882) H74A(0.150365) H74B(0.179454) H74C(0.132796)
 H71A(0.051736) H1BA(0.358278) H1BB(0.318844) H3B(0.36186) H5BA(0.513094)
 H8BA(0.556414) H8BB(0.53606) H10B(0.661049) H12B(0.811042) H15C(0.799434)
 H15D(0.720393) H17B(0.820547) H19B(0.677225) H22C(0.544574) H22D(0.566126)
 H24B(0.549201) H26B(0.388726) H30C(0.537723) H30D(0.52991) H31C(0.345011)
 H31D(0.42586) H32C(0.401001) H32D(0.330143) H33C(0.339636) H34B(0.329452)
 H34C(0.287811) H35C(0.494638) H35D(0.458746) H36B(0.546899) H37C(0.443414)
 H37D(0.471042) H38B(0.36254) H40E(0.8349) H40F(0.885543) H41E(0.717637)
 H41F(0.727405) H42E(0.799592) H42F(0.865438) H43B(0.914016) H44E(0.97396)
 H44F(0.981472) H45B(0.952366) H46E(0.898106) H46F(0.840655) H47B(0.778541)
 H48E(0.810839) H48F(0.882266) H49A(0.734271) H49B(0.799427) H51C(0.731204)
 H51D(0.794815) H52C(0.898661) H52D(0.900652) H53B(0.987016) H54C(0.927218)
 H54D(0.945967) H55B(0.822648) H56C(0.760693) H56D(0.842988) H57B(0.818545)
 H58C(0.942992) H58D(0.925084) H60E(0.512409) H60F(0.425937) H61E(0.601955)
 H61F(0.572955) H62D(0.436477) H62E(0.3791) H63E(0.437974) H63F(0.381058)
 H64B(0.481277) H65E(0.603122) H65F(0.574708) H66B(0.628224) H67E(0.52778)
 H67F(0.528549) H68D(0.405259) H74D(0.773111) H74E(0.7737) H74F(0.825744)
 H73D(0.673938) H73E(0.759406) H73F(0.697039) H71B(0.635243) H79G(0.710688)
 H79H(0.754406) H79I(0.667862) H78G(0.642565) H78H(0.731282) H78I(0.688558)
 H76B(0.670645) H84A(0.698838) H84B(0.63403) H84C(0.70323) H83A(0.715358)
 H83B(0.654996) H83C(0.738381) H81(0.808038) H87A(0.869935) H87B(0.921637)
 H87C(0.933283) H90A(0.613692) H90B(0.557591) H90C(0.639766) H44C(0.053578)
 H44D(0.016857) H43C(-0.050037) H48C(-0.127864) H48D(-0.171446) H45C(0.037502)
 H46C(-0.065031) H46D(-0.07909) H47C(-0.187251) H41C(-0.192595) H41D(-0.158865)
 H42C(-0.105197) H42D(-0.01818) H40C(-0.020728) H40D(0.031841) H60C(0.433426)
 H60D(0.417982) H62B(0.349131) H62C(0.396937) H61C(0.327231) H61D(0.33896)
 H68C(0.473629) H67C(0.436536) H67D(0.516474) H66C(0.422969) H65C(0.475865)
 H65D(0.536309) H64C(0.550156) H63C(0.560108) H63D(0.490355) H91A(0.563301)
 H92A(0.458699) H92B(0.467851) H92C(0.520226) H92D(0.477299) H92E(0.462983)
 H92F(0.49099) H91B(0.573126) H30E(0.41304) H30F(0.49726) H32E(0.337682)
 H32F(0.316301) H34D(0.338838) H34E(0.315954) H35E(0.432911) H36C(0.537478)
 H36D(0.484767) H37E(0.518969) H33D(0.292062) H38C(0.39933) H38D(0.399329)
 H31E(0.467091) H31F(0.533277) H79D(-0.378835) H79E(-0.341088) H79F(-0.340278)
 H78D(-0.268697) H78E(-0.193502) H78F(-0.267355) H76C(-0.230968)
 Fixed Z: H1AA(0.918829) H1AB(0.942459) H3A(0.811684) H5AA(0.703138)
 H8AA(0.807193) H8AB(0.741523) H10A(0.662727) H12A(0.692214) H15A(0.785373)
 H15B(0.839596) H17A(0.765152) H19A(0.889324) H22A(0.981552) H22B(0.986612)
 H24A(0.932831) H26A(0.890875) H30A(0.741296) H30B(0.720761) H31A(0.633687)
 H31B(0.654649) H32A(0.70799) H32B(0.666689) H33A(0.667503) H33B(0.600078)
 H34A(0.663116) H35A(0.613936) H35B(0.567612) H36A(0.555762) H37A(0.534969)
 H37B(0.560412) H38A(0.609291) H68A(0.957487) H68B(0.89668) H40A(0.624456)
 H40B(0.608559) H41A(0.589978) H41B(0.613531) H42A(0.561519) H42B(0.570223)
 H43A(0.46869) H44A(0.500145) H44B(0.450906) H45A(0.531524) H46A(0.476973)
 H46B(0.54455) H47A(0.512363) H48A(0.440424) H48B(0.485194) H50A(0.704568)
 H50B(0.729974) H51A(0.819855) H51B(0.85393) H52A(0.81769) H52B(0.760177)
 H53A(0.734267) H54A(0.653892) H54B(0.661249) H55A(0.646254) H56A(0.723538)
 H56B(0.692975) H57A(0.795621) H58A(0.808902) H58B(0.746031) H60A(0.808482)
 H60B(0.812701) H61A(0.910159) H61B(0.965312) H62A(0.922384) H63A(0.965928)
 H63B(0.909298) H64A(0.908673) H65A(0.810099) H65B(0.815742) H66A(0.763353)
 H67A(0.823686) H67B(0.823307) H78A(0.942074) H78B(0.957216) H78C(0.892979)
 H76A(0.899546) H79A(0.933249) H79B(0.888415) H79C(0.864531) H73A(0.836824)
 H73B(0.832119) H73C(0.829993) H74A(0.977544) H74B(0.917123) H74C(0.925609)
 H71A(0.986456) H1BA(0.609414) H1BB(0.629622) H3B(0.726288) H5BA(0.845875)
 H8BA(0.824094) H8BB(0.758374) H10B(0.850609) H12B(0.744637) H15C(0.65694)
 H15D(0.629118) H17B(0.643948) H19B(0.525688) H22C(0.487559) H22D(0.470596)
 H24B(0.539635) H26B(0.635238) H30C(0.849027) H30D(0.894952) H31C(0.786038)
 H31D(0.782757) H32C(0.899605) H32D(0.856965) H33C(0.954543) H34B(0.927022)
 H34C(0.873299) H35C(0.865623) H35D(0.922154) H36B(0.946592) H37C(0.992933)
 H37D(0.981112) H38B(0.837361) H40E(0.798118) H40F(0.808826) H41E(0.903214)
 H41F(0.856694) H42E(0.917318) H42F(0.880802) H43B(0.97881) H44E(0.90293)
 H44F(0.953952) H45B(0.861128) H46E(0.936046) H46F(0.874714) H47B(0.953314)
 H48E(0.997431) H48F(1.007793) H49A(0.658868) H49B(0.693376) H51C(0.553001)
 H51D(0.519392) H52C(0.573008) H52D(0.640389) H53B(0.636346) H54C(0.719947)
 H54D(0.705261) H55B(0.721801) H56C(0.63177) H56D(0.649195) H57B(0.548055)
 H58C(0.598157) H58D(0.547347) H60E(0.704489) H60F(0.683033) H61E(0.636823)
 H61F(0.57171) H62D(0.537156) H62E(0.580502) H63E(0.681407) H63F(0.669057)
 H64B(0.745278) H65E(0.724789) H65F(0.715539) H66B(0.633884) H67E(0.557165)
 H67F(0.612894) H68D(0.578452) H74D(0.488103) H74E(0.453695) H74F(0.440579)
 H73D(0.317824) H73E(0.33171) H73F(0.344972) H71B(0.384098) H79G(0.691702)
 H79H(0.670674) H79I(0.672304) H78G(0.551588) H78H(0.564498) H78I(0.519964)
 H76B(0.625071) H84A(0.959576) H84B(0.902753) H84C(0.907934) H83A(0.806588)
 H83B(0.8132) H83C(0.8106) H81(0.897489) H87A(0.18359) H87B(0.226726)
 H87C(0.234679) H90A(0.661604) H90B(0.703916) H90C(0.714669) H44C(0.531947)
 H44D(0.470469) H43C(0.482833) H48C(0.437026) H48D(0.479927) H45C(0.543146)
 H46C(0.465663) H46D(0.520797) H47C(0.487472) H41C(0.5698) H41D(0.59156)
 H42C(0.571367) H42D(0.59152) H40C(0.626333) H40D(0.626108) H60C(0.970329)
 H60D(0.960815) H62B(0.813329) H62C(0.865169) H61C(0.811828) H61D(0.864515)
 H68C(0.79348) H67C(0.751148) H67D(0.790723) H66C(0.806148) H65C(0.907262)
 H65D(0.870337) H64C(0.956243) H63C(0.878989) H63D(0.901958) H91A(0.663779)
 H92A(0.657185) H92B(0.691968) H92C(0.715728) H92D(0.646204) H92E(0.709912)
 H92F(0.667894) H91B(0.712075) H30E(0.776553) H30F(0.81071) H32E(0.864106)
 H32F(0.819543) H34D(0.896816) H34E(0.836234) H35E(0.842793) H36C(0.904059)
 H36D(0.943381) H37E(0.979814) H33D(0.918539) H38C(0.987216) H38D(0.983369)
 H31E(0.91839) H31F(0.894216) H79D(0.863545) H79E(0.929677) H79F(0.877577)
 H78D(0.802039) H78E(0.82429) H78F(0.795294) H76C(0.956799)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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
Mn1A Mn 0.87120(3) -0.01281(3) 0.90232(2) 0.03646(13) Uani 1 1 d . . . . .
Mn2A Mn 1.04943(3) -0.04775(3) 0.95886(2) 0.03679(13) Uani 1 1 d . . . . .
O1A O 0.76335(14) -0.01722(14) 0.91550(10) 0.0397(5) Uani 1 1 d . . . . .
O2A O 0.90230(14) 0.08270(13) 0.95651(10) 0.0381(5) Uani 1 1 d . . . . .
O3A O 0.98192(14) -0.00092(13) 0.88642(10) 0.0375(5) Uani 1 1 d . . . . .
O4A O 0.84119(14) -0.09982(14) 0.84385(10) 0.0403(5) Uani 1 1 d . . . . .
O5A O 0.92688(14) -0.05348(15) 0.97506(10) 0.0369(5) Uani 1 1 d . . . . .
H5A H 0.899(3) -0.097(2) 0.9761(19) 0.060(13) Uiso 1 1 d . . . . .
O75A O 1.03566(16) -0.16059(15) 0.91433(11) 0.0497(6) Uani 1 1 d D . . . .
O70A O 1.15965(15) -0.02417(15) 0.92714(11) 0.0460(6) Uani 1 1 d . . . . .
N77A N 1.0857(4) -0.2685(3) 0.9069(3) 0.0566(14) Uani 0.707(5) 1 d D . P A 1
N72A N 1.24360(19) 0.0705(2) 0.91075(15) 0.0525(8) Uani 1 1 d . . . . .
C1A C 1.0309(2) 0.1562(2) 0.91218(15) 0.0385(8) Uani 1 1 d . . . . .
H1AA H 1.076841 0.197023 0.918829 0.046 Uiso 1 1 calc R U . . .
H1AB H 1.044565 0.125209 0.942459 0.046 Uiso 1 1 calc R U . . .
C2A C 1.02248(19) 0.1093(2) 0.85168(14) 0.0361(7) Uani 1 1 d . . . . .
C3A C 1.03642(19) 0.1433(2) 0.80476(15) 0.0369(7) Uani 1 1 d . . . . .
H3A H 1.051493 0.195566 0.811684 0.044 Uiso 1 1 calc R U . . .
C4A C 1.02887(19) 0.1029(2) 0.74819(15) 0.0369(7) Uani 1 1 d . . . . .
C5A C 1.00814(19) 0.02678(19) 0.74081(14) 0.0361(7) Uani 1 1 d . . . . .
H5AA H 1.005255 -0.002288 0.703138 0.043 Uiso 1 1 calc R U . . .
C6A C 0.99134(19) -0.00936(19) 0.78542(14) 0.0355(7) Uani 1 1 d . . . . .
C7A C 0.99897(19) 0.03315(19) 0.84222(14) 0.0352(7) Uani 1 1 d . . . . .
C8A C 0.9563(2) -0.0905(2) 0.77124(15) 0.0391(8) Uani 1 1 d . . . . .
H8AA H 0.966715 -0.112607 0.807193 0.047 Uiso 1 1 calc R U . . .
H8AB H 0.982174 -0.117525 0.741523 0.047 Uiso 1 1 calc R U . . .
C9A C 0.8650(2) -0.09581(19) 0.74741(15) 0.0383(7) Uani 1 1 d . . . . .
C10A C 0.8334(2) -0.0928(2) 0.68899(15) 0.0420(8) Uani 1 1 d . . . . .
H10A H 0.869720 -0.091926 0.662727 0.050 Uiso 1 1 calc R U . . .
C11A C 0.7493(2) -0.0910(2) 0.66707(15) 0.0428(8) Uani 1 1 d . . . . .
C12A C 0.6988(2) -0.0959(2) 0.70619(16) 0.0449(8) Uani 1 1 d . . . . .
H12A H 0.641491 -0.096911 0.692214 0.054 Uiso 1 1 calc R U . . .
C13A C 0.7272(2) -0.0995(2) 0.76526(15) 0.0421(8) Uani 1 1 d . . . . .
C14A C 0.8117(2) -0.0980(2) 0.78652(15) 0.0399(8) Uani 1 1 d . . . . .
C15A C 0.6689(2) -0.1016(2) 0.80673(16) 0.0437(8) Uani 1 1 d . . . . .
H15A H 0.615886 -0.131423 0.785373 0.052 Uiso 1 1 calc R U . . .
H15B H 0.692039 -0.125851 0.839596 0.052 Uiso 1 1 calc R U . . .
C16A C 0.6542(2) -0.0246(2) 0.83137(15) 0.0406(8) Uani 1 1 d . . . . .
C17A C 0.5938(2) 0.0098(2) 0.80111(16) 0.0460(9) Uani 1 1 d . . . . .
H17A H 0.559910 -0.016954 0.765152 0.055 Uiso 1 1 calc R U . . .
C18A C 0.5811(2) 0.0821(2) 0.82147(17) 0.0461(9) Uani 1 1 d . . . . .
C19A C 0.6312(2) 0.1191(2) 0.87405(16) 0.0439(8) Uani 1 1 d . . . . .
H19A H 0.622863 0.167933 0.889324 0.053 Uiso 1 1 calc R U . . .
C20A C 0.6931(2) 0.0877(2) 0.90540(15) 0.0412(8) Uani 1 1 d . . . . .
C21A C 0.7051(2) 0.0154(2) 0.88450(15) 0.0405(8) Uani 1 1 d . . . . .
C22A C 0.7498(2) 0.1337(2) 0.96017(15) 0.0423(8) Uani 1 1 d . . . . .
H22A H 0.718683 0.167120 0.981552 0.051 Uiso 1 1 calc R U . . .
H22B H 0.772408 0.100617 0.986612 0.051 Uiso 1 1 calc R U . . .
C23A C 0.8188(2) 0.1786(2) 0.94375(15) 0.0411(8) Uani 1 1 d . . . . .
C24A C 0.8107(2) 0.2481(2) 0.92934(16) 0.0445(9) Uani 1 1 d . . . . .
H24A H 0.761732 0.268214 0.932831 0.053 Uiso 1 1 calc R U . . .
C25A C 0.8708(2) 0.2895(2) 0.91008(16) 0.0447(9) Uani 1 1 d . . . . .
C26A C 0.9416(2) 0.2570(2) 0.90500(16) 0.0426(8) Uani 1 1 d . . . . .
H26A H 0.983211 0.283111 0.890875 0.051 Uiso 1 1 calc R U . . .
C27A C 0.9535(2) 0.1887(2) 0.91958(14) 0.0382(8) Uani 1 1 d . . . . .
C28A C 0.8924(2) 0.1487(2) 0.93979(14) 0.0381(8) Uani 1 1 d . . . . .
C29A C 1.0428(2) 0.1372(2) 0.69535(15) 0.0395(8) Uani 1 1 d . . . . .
C30A C 1.0554(2) 0.2220(2) 0.70846(17) 0.0469(9) Uani 1 1 d . . . . .
H30A H 1.103661 0.240319 0.741296 0.056 Uiso 1 1 calc R U . . .
H30B H 1.006693 0.239841 0.720761 0.056 Uiso 1 1 calc R U . . .
C31A C 0.9685(2) 0.1112(2) 0.64321(16) 0.0431(8) Uani 1 1 d . . . . .
H31A H 0.959290 0.056278 0.633687 0.052 Uiso 1 1 calc R U . . .
H31B H 0.918746 0.127889 0.654649 0.052 Uiso 1 1 calc R U . . .
C32A C 1.1192(2) 0.1117(2) 0.67553(16) 0.0434(8) Uani 1 1 d . . . . .
H32A H 1.168054 0.129113 0.707990 0.052 Uiso 1 1 calc R U . . .
H32B H 1.112239 0.056872 0.666689 0.052 Uiso 1 1 calc R U . . .
C33A C 1.1448(3) 0.2267(2) 0.63524(19) 0.0551(10) Uani 1 1 d . . . . .
H33A H 1.193725 0.245038 0.667503 0.066 Uiso 1 1 calc R U . . .
H33B H 1.153810 0.246782 0.600078 0.066 Uiso 1 1 calc R U . . .
C34A C 1.0690(3) 0.2529(2) 0.65366(18) 0.0525(10) Uani 1 1 d . . . . .
H34A H 1.077121 0.308355 0.663116 0.063 Uiso 1 1 calc R U . . .
C35A C 0.9944(3) 0.2259(2) 0.60278(18) 0.0547(10) Uani 1 1 d . . . . .
H35A H 0.944911 0.243498 0.613936 0.066 Uiso 1 1 calc R U . . .
H35B H 1.003274 0.246003 0.567612 0.066 Uiso 1 1 calc R U . . .
C36A C 0.9821(2) 0.1418(2) 0.58871(17) 0.0484(9) Uani 1 1 d . . . . .
H36A H 0.932971 0.123853 0.555762 0.058 Uiso 1 1 calc R U . . .
C37A C 1.0578(3) 0.1149(2) 0.57034(17) 0.0506(9) Uani 1 1 d . . . . .
H37A H 1.066797 0.134452 0.534969 0.061 Uiso 1 1 calc R U . . .
H37B H 1.049441 0.060043 0.560412 0.061 Uiso 1 1 calc R U . . .
C38A C 1.1329(2) 0.1418(2) 0.62115(17) 0.0488(9) Uani 1 1 d . . . . .
H38A H 1.182732 0.124460 0.609291 0.059 Uiso 1 1 calc R U . . .
C39A C 0.7182(2) -0.0809(2) 0.60352(15) 0.0445(8) Uani 1 1 d D . . . .
C68A C 0.7892(3) 0.3973(3) 0.9140(2) 0.0589(8) Uani 0.850(4) 1 d D . P B 1
H68A H 0.798319 0.403363 0.957487 0.071 Uiso 0.850(4) 1 calc R U P B 1
H68B H 0.737612 0.362963 0.896680 0.071 Uiso 0.850(4) 1 calc R U P B 1
C40A C 0.7508(4) -0.0024(3) 0.5973(2) 0.0548(8) Uani 0.758(4) 1 d D . P C 1
H40A H 0.730420 0.034320 0.624456 0.066 Uiso 0.758(4) 1 calc R U P C 1
H40B H 0.811517 0.005384 0.608559 0.066 Uiso 0.758(4) 1 calc R U P C 1
C41A C 0.6233(3) -0.0881(3) 0.5862(2) 0.0548(8) Uani 0.758(4) 1 d D . P C 1
H41A H 0.599058 -0.137945 0.589978 0.066 Uiso 0.758(4) 1 calc R U P C 1
H41B H 0.603870 -0.050872 0.613531 0.066 Uiso 0.758(4) 1 calc R U P C 1
C42A C 0.7467(4) -0.1365(3) 0.5595(2) 0.0548(8) Uani 0.758(4) 1 d D . P C 1
H42A H 0.723148 -0.187338 0.561519 0.066 Uiso 0.758(4) 1 calc R U P C 1
H42B H 0.807243 -0.132893 0.570223 0.066 Uiso 0.758(4) 1 calc R U P C 1
C43A C 0.7209(4) -0.1230(4) 0.4966(3) 0.0631(10) Uani 0.758(4) 1 d D . P C 1
H43A H 0.741075 -0.159792 0.468690 0.076 Uiso 0.758(4) 1 calc R U P C 1
C44A C 0.7526(4) -0.0449(4) 0.4916(3) 0.0586(9) Uani 0.758(4) 1 d D . P C 1
H44A H 0.813324 -0.037752 0.500145 0.070 Uiso 0.758(4) 1 calc R U P C 1
H44B H 0.732662 -0.036920 0.450906 0.070 Uiso 0.758(4) 1 calc R U P C 1
C45A C 0.7234(4) 0.0100(4) 0.5342(3) 0.0586(9) Uani 0.758(4) 1 d D . P C 1
H45A H 0.746477 0.061296 0.531524 0.070 Uiso 0.758(4) 1 calc R U P C 1
C46A C 0.6300(4) 0.0015(4) 0.5178(3) 0.0586(9) Uani 0.758(4) 1 d D . P C 1
H46A H 0.611809 0.009599 0.476973 0.070 Uiso 0.758(4) 1 calc R U P C 1
H46B H 0.609958 0.039046 0.544550 0.070 Uiso 0.758(4) 1 calc R U P C 1
C47A C 0.5943(5) -0.0764(4) 0.5230(3) 0.0631(10) Uani 0.758(4) 1 d D . P C 1
H47A H 0.532991 -0.082532 0.512363 0.076 Uiso 0.758(4) 1 calc R U P C 1
C48A C 0.6258(4) -0.1330(4) 0.4816(3) 0.0631(10) Uani 0.758(4) 1 d D . P C 1
H48A H 0.606058 -0.126846 0.440424 0.076 Uiso 0.758(4) 1 calc R U P C 1
H48B H 0.603926 -0.183638 0.485194 0.076 Uiso 0.758(4) 1 calc R U P C 1
C49A C 0.5143(2) 0.1175(2) 0.78517(17) 0.0500(9) Uani 1 1 d . . . . .
C50A C 0.5331(3) 0.1211(3) 0.7249(2) 0.0671(13) Uani 1 1 d . . . . .
H50A H 0.535855 0.070426 0.704568 0.081 Uiso 1 1 calc R U . . .
H50B H 0.587346 0.151158 0.729974 0.081 Uiso 1 1 calc R U . . .
C51A C 0.5099(3) 0.1979(3) 0.8145(2) 0.0627(12) Uani 1 1 d . . . . .
H51A H 0.563754 0.228651 0.819855 0.075 Uiso 1 1 calc R U . . .
H51B H 0.497373 0.197864 0.853930 0.075 Uiso 1 1 calc R U . . .
C52A C 0.4293(2) 0.0733(3) 0.77834(19) 0.0570(11) Uani 1 1 d . . . . .
H52A H 0.416489 0.073797 0.817690 0.068 Uiso 1 1 calc R U . . .
H52B H 0.429534 0.021098 0.760177 0.068 Uiso 1 1 calc R U . . .
C53A C 0.3625(3) 0.1066(3) 0.7395(2) 0.0608(11) Uani 1 1 d . . . . .
H53A H 0.307867 0.075956 0.734267 0.073 Uiso 1 1 calc R U . . .
C54A C 0.3842(3) 0.1071(3) 0.6798(2) 0.0735(14) Uani 1 1 d . . . . .
H54A H 0.340354 0.125818 0.653892 0.088 Uiso 1 1 calc R U . . .
H54B H 0.387662 0.055747 0.661249 0.088 Uiso 1 1 calc R U . . .
C55A C 0.4663(3) 0.1559(3) 0.6859(2) 0.0712(14) Uani 1 1 d . . . . .
H55A H 0.479081 0.157129 0.646254 0.085 Uiso 1 1 calc R U . . .
C56A C 0.4646(3) 0.2331(3) 0.7175(2) 0.0759(14) Uani 1 1 d . . . . .
H56A H 0.519199 0.262887 0.723538 0.091 Uiso 1 1 calc R U . . .
H56B H 0.424075 0.257001 0.692975 0.091 Uiso 1 1 calc R U . . .
C57A C 0.4423(3) 0.2320(3) 0.7759(2) 0.0620(11) Uani 1 1 d . . . . .
H57A H 0.440205 0.283769 0.795621 0.074 Uiso 1 1 calc R U . . .
C58A C 0.3603(3) 0.1846(3) 0.7695(2) 0.0637(12) Uani 1 1 d . . . . .
H58A H 0.348028 0.183935 0.808902 0.076 Uiso 1 1 calc R U . . .
H58B H 0.316249 0.206056 0.746031 0.076 Uiso 1 1 calc R U . . .
C59A C 0.8610(2) 0.3647(2) 0.89312(17) 0.0492(9) Uani 1 1 d D . . . .
C60A C 0.8461(4) 0.3550(3) 0.8265(2) 0.0589(8) Uani 0.850(4) 1 d D . P B 1
H60A H 0.795056 0.320282 0.808482 0.071 Uiso 0.850(4) 1 calc R U P B 1
H60B H 0.892184 0.333718 0.812701 0.071 Uiso 0.850(4) 1 calc R U P B 1
C61A C 0.9383(3) 0.4198(3) 0.9219(2) 0.0589(8) Uani 0.850(4) 1 d D . P B 1
H61A H 0.986448 0.399973 0.910159 0.071 Uiso 0.850(4) 1 calc R U P B 1
H61B H 0.946702 0.425602 0.965312 0.071 Uiso 0.850(4) 1 calc R U P B 1
C62A C 0.9324(5) 0.4962(4) 0.9040(3) 0.0773(11) Uani 0.850(4) 1 d D . P B 1
H62A H 0.983944 0.531342 0.922384 0.093 Uiso 0.850(4) 1 calc R U P B 1
C63A C 0.8576(4) 0.5268(3) 0.9224(3) 0.0694(10) Uani 0.850(4) 1 d D . P B 1
H63A H 0.865846 0.535682 0.965928 0.083 Uiso 0.850(4) 1 calc R U P B 1
H63B H 0.851663 0.574729 0.909298 0.083 Uiso 0.850(4) 1 calc R U P B 1
C64A C 0.7814(4) 0.4728(3) 0.8956(3) 0.0694(10) Uani 0.850(4) 1 d D . P B 1
H64A H 0.733538 0.492848 0.908673 0.083 Uiso 0.850(4) 1 calc R U P B 1
C65A C 0.7670(4) 0.4624(3) 0.8282(3) 0.0694(10) Uani 0.850(4) 1 d D . P B 1
H65A H 0.715449 0.428343 0.810099 0.083 Uiso 0.850(4) 1 calc R U P B 1
H65B H 0.761345 0.510763 0.815742 0.083 Uiso 0.850(4) 1 calc R U P B 1
C66A C 0.8385(5) 0.4307(3) 0.8072(3) 0.0773(11) Uani 0.850(4) 1 d D . P B 1
H66A H 0.829634 0.424606 0.763353 0.093 Uiso 0.850(4) 1 calc R U P B 1
C67A C 0.9168(5) 0.4843(4) 0.8364(3) 0.0773(11) Uani 0.850(4) 1 d D . P B 1
H67A H 0.912429 0.532600 0.823686 0.093 Uiso 0.850(4) 1 calc R U P B 1
H67B H 0.964117 0.464458 0.823307 0.093 Uiso 0.850(4) 1 calc R U P B 1
C78A C 1.0185(5) -0.3060(4) 0.9264(4) 0.0835(17) Uani 0.707(5) 1 d D . P A 1
H78A H 0.986393 -0.269347 0.942074 0.125 Uiso 0.707(5) 1 calc R U P A 1
H78B H 1.040535 -0.332942 0.957216 0.125 Uiso 0.707(5) 1 calc R U P A 1
H78C H 0.983282 -0.341007 0.892979 0.125 Uiso 0.707(5) 1 calc R U P A 1
C76A C 1.0896(4) -0.1976(3) 0.9065(3) 0.0500(15) Uani 0.707(5) 1 d D . P A 1
H76A H 1.138500 -0.173029 0.899546 0.060 Uiso 0.707(5) 1 calc R U P A 1
C79A C 1.1506(6) -0.3116(4) 0.8975(4) 0.0835(17) Uani 0.707(5) 1 d D . P A 1
H79A H 1.171125 -0.330872 0.933249 0.125 Uiso 0.707(5) 1 calc R U P A 1
H79B H 1.195434 -0.280090 0.888415 0.125 Uiso 0.707(5) 1 calc R U P A 1
H79C H 1.129270 -0.353094 0.864531 0.125 Uiso 0.707(5) 1 calc R U P A 1
C73A C 1.2220(2) 0.0481(3) 0.84731(18) 0.0586(11) Uani 1 1 d . . . . .
H73A H 1.187372 -0.000293 0.836824 0.088 Uiso 1 1 calc R U . . .
H73B H 1.272131 0.044523 0.832119 0.088 Uiso 1 1 calc R U . . .
H73C H 1.192023 0.084882 0.829993 0.088 Uiso 1 1 calc R U . . .
C74A C 1.2999(4) 0.1389(3) 0.9347(3) 0.0865(17) Uani 1 1 d . . . . .
H74A H 1.305717 0.150365 0.977544 0.130 Uiso 1 1 calc R U . . .
H74B H 1.278424 0.179454 0.917123 0.130 Uiso 1 1 calc R U . . .
H74C H 1.353671 0.132796 0.925609 0.130 Uiso 1 1 calc R U . . .
C71A C 1.2094(2) 0.0333(3) 0.94520(18) 0.0505(10) Uani 1 1 d . . . . .
H71A H 1.223736 0.051736 0.986456 0.061 Uiso 1 1 calc R U . . .
Mn1B Mn 0.48051(3) 0.53471(3) 0.61658(2) 0.03661(13) Uani 1 1 d . . . . .
Mn2B Mn 0.53756(3) 0.58701(3) 0.50322(2) 0.03931(13) Uani 1 1 d . . . . .
O1B O 0.49300(14) 0.46366(13) 0.66667(10) 0.0394(5) Uani 1 1 d . . . . .
O2B O 0.56061(14) 0.60480(13) 0.67353(10) 0.0402(5) Uani 1 1 d . . . . .
O3B O 0.46036(14) 0.61020(13) 0.56754(10) 0.0380(5) Uani 1 1 d . . . . .
O4B O 0.39462(14) 0.46587(13) 0.55944(10) 0.0388(5) Uani 1 1 d . . . . .
O5B O 0.55214(15) 0.50105(14) 0.55745(11) 0.0417(6) Uani 1 1 d D . . . .
H5B H 0.6020(18) 0.492(3) 0.578(2) 0.081(16) Uiso 1 1 d D . . . .
O70B O 0.49362(18) 0.67550(15) 0.46334(12) 0.0523(7) Uani 1 1 d . . . . .
O75B O 0.65183(17) 0.65448(15) 0.54459(13) 0.0553(7) Uani 1 1 d . . . . .
N72B N 0.3947(2) 0.7187(2) 0.4046(2) 0.0723(11) Uani 1 1 d . . . . .
N77B N 0.7763(2) 0.6894(2) 0.60530(18) 0.0627(10) Uani 1 1 d . . . . .
C1B C 0.3399(2) 0.36726(19) 0.63039(15) 0.0393(8) Uani 1 1 d . . . . .
H1BA H 0.384606 0.358278 0.609414 0.047 Uiso 1 1 calc R U . . .
H1BB H 0.307605 0.318844 0.629622 0.047 Uiso 1 1 calc R U . . .
C2B C 0.3754(2) 0.40539(19) 0.69323(16) 0.0404(8) Uani 1 1 d . . . . .
C3B C 0.3307(2) 0.3969(2) 0.73640(16) 0.0413(8) Uani 1 1 d . . . . .
H3B H 0.282135 0.361860 0.726288 0.050 Uiso 1 1 calc R U . . .
C4B C 0.3540(2) 0.4373(2) 0.79351(16) 0.0436(8) Uani 1 1 d . . . . .
C5B C 0.4276(2) 0.4856(2) 0.80688(16) 0.0445(8) Uani 1 1 d . . . . .
H5BA H 0.446155 0.513094 0.845875 0.053 Uiso 1 1 calc R U . . .
C6B C 0.4751(2) 0.4955(2) 0.76591(15) 0.0401(8) Uani 1 1 d . . . . .
C7B C 0.4482(2) 0.4550(2) 0.70785(16) 0.0406(8) Uani 1 1 d . . . . .
C8B C 0.5516(2) 0.5526(2) 0.78194(16) 0.0431(8) Uani 1 1 d . . . . .
H8BA H 0.577439 0.556414 0.824094 0.052 Uiso 1 1 calc R U . . .
H8BB H 0.591391 0.536060 0.758374 0.052 Uiso 1 1 calc R U . . .
C9B C 0.5322(2) 0.6279(2) 0.77083(15) 0.0401(8) Uani 1 1 d . . . . .
C10B C 0.5072(2) 0.6757(2) 0.81389(16) 0.0441(8) Uani 1 1 d . . . . .
H10B H 0.505764 0.661049 0.850609 0.053 Uiso 1 1 calc R U . . .
C11B C 0.4840(2) 0.7444(2) 0.80529(15) 0.0422(8) Uani 1 1 d . . . . .
C12B C 0.4896(2) 0.7643(2) 0.75149(15) 0.0398(8) Uani 1 1 d . . . . .
H12B H 0.475127 0.811042 0.744637 0.048 Uiso 1 1 calc R U . . .
C13B C 0.5152(2) 0.7194(2) 0.70720(15) 0.0393(8) Uani 1 1 d . . . . .
C14B C 0.5365(2) 0.6501(2) 0.71667(15) 0.0396(8) Uani 1 1 d . . . . .
C15B C 0.5148(2) 0.7453(2) 0.64949(15) 0.0406(8) Uani 1 1 d . . . . .
H15C H 0.532710 0.799434 0.656940 0.049 Uiso 1 1 calc R U . . .
H15D H 0.553669 0.720393 0.629118 0.049 Uiso 1 1 calc R U . . .
C16B C 0.4294(2) 0.7271(2) 0.61114(15) 0.0391(8) Uani 1 1 d . . . . .
C17B C 0.3710(2) 0.7742(2) 0.61775(15) 0.0412(8) Uani 1 1 d . . . . .
H17B H 0.387498 0.820547 0.643948 0.049 Uiso 1 1 calc R U . . .
C18B C 0.2896(2) 0.7565(2) 0.58773(15) 0.0422(8) Uani 1 1 d . . . . .
C19B C 0.2684(2) 0.6897(2) 0.54837(15) 0.0424(8) Uani 1 1 d . . . . .
H19B H 0.213762 0.677225 0.525688 0.051 Uiso 1 1 calc R U . . .
C20B C 0.3246(2) 0.6399(2) 0.54082(15) 0.0393(8) Uani 1 1 d . . . . .
C21B C 0.4052(2) 0.65846(19) 0.57275(15) 0.0382(7) Uani 1 1 d . . . . .
C22B C 0.2953(2) 0.56360(19) 0.50391(15) 0.0402(8) Uani 1 1 d . . . . .
H22C H 0.340668 0.544574 0.487559 0.048 Uiso 1 1 calc R U . . .
H22D H 0.249987 0.566126 0.470596 0.048 Uiso 1 1 calc R U . . .
C23B C 0.2656(2) 0.51197(19) 0.54159(14) 0.0383(8) Uani 1 1 d . . . . .
C24B C 0.1894(2) 0.5161(2) 0.55617(15) 0.0410(8) Uani 1 1 d . . . . .
H24B H 0.155953 0.549201 0.539635 0.049 Uiso 1 1 calc R U . . .
C25B C 0.1600(2) 0.4742(2) 0.59363(16) 0.0423(8) Uani 1 1 d . . . . .
C26B C 0.2084(2) 0.4219(2) 0.61284(16) 0.0413(8) Uani 1 1 d . . . . .
H26B H 0.187694 0.388726 0.635238 0.050 Uiso 1 1 calc R U . . .
C27B C 0.2855(2) 0.4162(2) 0.60062(15) 0.0401(8) Uani 1 1 d . . . . .
C28B C 0.3161(2) 0.46440(19) 0.56652(14) 0.0379(8) Uani 1 1 d . . . . .
C29B C 0.3015(2) 0.4295(2) 0.83896(16) 0.0446(8) Uani 1 1 d D . . . .
C30B C 0.2979(4) 0.5057(3) 0.8755(2) 0.0575(8) Uani 0.802(4) 1 d D . P D 1
H30C H 0.272829 0.537723 0.849027 0.069 Uiso 0.802(4) 1 calc R U P D 1
H30D H 0.354233 0.529910 0.894952 0.069 Uiso 0.802(4) 1 calc R U P D 1
C31B C 0.2124(3) 0.3944(4) 0.8097(2) 0.0575(8) Uani 0.802(4) 1 d D . P D 1
H31C H 0.212542 0.345011 0.786038 0.069 Uiso 0.802(4) 1 calc R U P D 1
H31D H 0.187454 0.425860 0.782757 0.069 Uiso 0.802(4) 1 calc R U P D 1
C32B C 0.3373(4) 0.3797(3) 0.8802(2) 0.0575(8) Uani 0.802(4) 1 d D . P D 1
H32C H 0.394661 0.401001 0.899605 0.069 Uiso 0.802(4) 1 calc R U P D 1
H32D H 0.338015 0.330143 0.856965 0.069 Uiso 0.802(4) 1 calc R U P D 1
C33B C 0.2870(4) 0.3715(4) 0.9274(3) 0.0641(9) Uani 0.802(4) 1 d D . P D 1
H33C H 0.312222 0.339636 0.954543 0.077 Uiso 0.802(4) 1 calc R U P D 1
C34B C 0.2003(5) 0.3370(4) 0.8970(3) 0.0641(9) Uani 0.802(4) 1 d D . P D 1
H34B H 0.167931 0.329452 0.927022 0.077 Uiso 0.802(4) 1 calc R U P D 1
H34C H 0.201443 0.287811 0.873299 0.077 Uiso 0.802(4) 1 calc R U P D 1
C35B C 0.1595(4) 0.4626(4) 0.8923(3) 0.0598(9) Uani 0.802(4) 1 d D . P D 1
H35C H 0.134903 0.494638 0.865623 0.072 Uiso 0.802(4) 1 calc R U P D 1
H35D H 0.125903 0.458746 0.922154 0.072 Uiso 0.802(4) 1 calc R U P D 1
C36B C 0.2468(4) 0.4971(3) 0.9226(3) 0.0598(9) Uani 0.802(4) 1 d D . P D 1
H36B H 0.246345 0.546899 0.946592 0.072 Uiso 0.802(4) 1 calc R U P D 1
C37B C 0.2855(4) 0.4480(4) 0.9618(3) 0.0641(9) Uani 0.802(4) 1 d D . P D 1
H37C H 0.254342 0.443414 0.992933 0.077 Uiso 0.802(4) 1 calc R U P D 1
H37D H 0.342335 0.471042 0.981112 0.077 Uiso 0.802(4) 1 calc R U P D 1
C38B C 0.1592(4) 0.3858(5) 0.8570(2) 0.0598(9) Uani 0.802(4) 1 d D . P D 1
H38B H 0.101769 0.362540 0.837361 0.072 Uiso 0.802(4) 1 calc R U P D 1
C39B C 0.4581(3) 0.7968(2) 0.85282(16) 0.0488(9) Uani 1 1 d . . . . .
C40B C 0.4156(3) 0.8577(3) 0.8282(2) 0.0729(14) Uani 1 1 d . . . . .
H40E H 0.365646 0.834900 0.798118 0.087 Uiso 1 1 calc R U . . .
H40F H 0.452734 0.885543 0.808826 0.087 Uiso 1 1 calc R U . . .
C41B C 0.4037(3) 0.7545(2) 0.88524(19) 0.0573(11) Uani 1 1 d . . . . .
H41E H 0.433901 0.717637 0.903214 0.069 Uiso 1 1 calc R U . . .
H41F H 0.354065 0.727405 0.856694 0.069 Uiso 1 1 calc R U . . .
C42B C 0.5360(3) 0.8369(3) 0.89994(19) 0.0631(12) Uani 1 1 d . . . . .
H42E H 0.566145 0.799592 0.917318 0.076 Uiso 1 1 calc R U . . .
H42F H 0.572979 0.865438 0.880802 0.076 Uiso 1 1 calc R U . . .
C43B C 0.5112(4) 0.8894(3) 0.9486(2) 0.0750(14) Uani 1 1 d . . . . .
H43B H 0.561253 0.914016 0.978810 0.090 Uiso 1 1 calc R U . . .
C44B C 0.4682(3) 0.9460(3) 0.9222(2) 0.0795(15) Uani 1 1 d . . . . .
H44E H 0.505431 0.973960 0.902930 0.095 Uiso 1 1 calc R U . . .
H44F H 0.454635 0.981472 0.953952 0.095 Uiso 1 1 calc R U . . .
C45B C 0.3912(3) 0.9128(3) 0.8780(2) 0.0743(14) Uani 1 1 d . . . . .
H45B H 0.363259 0.952366 0.861128 0.089 Uiso 1 1 calc R U . . .
C46B C 0.3326(4) 0.8656(3) 0.9055(3) 0.0920(18) Uani 1 1 d . . . . .
H46E H 0.313052 0.898106 0.936046 0.110 Uiso 1 1 calc R U . . .
H46F H 0.284269 0.840655 0.874714 0.110 Uiso 1 1 calc R U . . .
C47B C 0.3779(3) 0.8071(3) 0.9333(2) 0.0646(12) Uani 1 1 d . . . . .
H47B H 0.341322 0.778541 0.953314 0.077 Uiso 1 1 calc R U . . .
C48B C 0.4527(3) 0.8471(3) 0.9775(2) 0.0749(14) Uani 1 1 d . . . . .
H48E H 0.481402 0.810839 0.997431 0.090 Uiso 1 1 calc R U . . .
H48F H 0.435831 0.882266 1.007793 0.090 Uiso 1 1 calc R U . . .
C49B C 0.2085(2) 0.7877(2) 0.66318(16) 0.0470(9) Uani 1 1 d . . . . .
H49A H 0.188198 0.734271 0.658868 0.056 Uiso 1 1 calc R U . . .
H49B H 0.260395 0.799427 0.693376 0.056 Uiso 1 1 calc R U . . .
C50B C 0.2247(2) 0.8039(2) 0.60385(16) 0.0448(9) Uani 1 1 d . . . . .
C51B C 0.1430(2) 0.7846(2) 0.55792(18) 0.0537(10) Uani 1 1 d . . . . .
H51C H 0.122424 0.731204 0.553001 0.064 Uiso 1 1 calc R U . . .
H51D H 0.151778 0.794815 0.519392 0.064 Uiso 1 1 calc R U . . .
C52B C 0.2544(3) 0.8872(2) 0.61106(18) 0.0492(9) Uani 1 1 d . . . . .
H52C H 0.263797 0.898661 0.573008 0.059 Uiso 1 1 calc R U . . .
H52D H 0.307130 0.900652 0.640389 0.059 Uiso 1 1 calc R U . . .
C53B C 0.1902(3) 0.9330(2) 0.63151(17) 0.0514(10) Uani 1 1 d . . . . .
H53B H 0.210510 0.987016 0.636346 0.062 Uiso 1 1 calc R U . . .
C54B C 0.1776(3) 0.9153(2) 0.69065(17) 0.0530(10) Uani 1 1 d . . . . .
H54C H 0.230383 0.927218 0.719947 0.064 Uiso 1 1 calc R U . . .
H54D H 0.138223 0.945967 0.705261 0.064 Uiso 1 1 calc R U . . .
C55B C 0.1449(3) 0.8339(2) 0.68333(17) 0.0524(10) Uani 1 1 d . . . . .
H55B H 0.135150 0.822648 0.721801 0.063 Uiso 1 1 calc R U . . .
C56B C 0.0643(3) 0.8141(3) 0.63650(19) 0.0579(11) Uani 1 1 d . . . . .
H56C H 0.043601 0.760693 0.631770 0.069 Uiso 1 1 calc R U . . .
H56D H 0.022380 0.842988 0.649195 0.069 Uiso 1 1 calc R U . . .
C57B C 0.0792(3) 0.8313(3) 0.57828(18) 0.0568(11) Uani 1 1 d . . . . .
H57B H 0.026514 0.818545 0.548055 0.068 Uiso 1 1 calc R U . . .
C58B C 0.1097(3) 0.9134(2) 0.58548(18) 0.0569(11) Uani 1 1 d . . . . .
H58C H 0.068260 0.942992 0.598157 0.068 Uiso 1 1 calc R U . . .
H58D H 0.118414 0.925084 0.547347 0.068 Uiso 1 1 calc R U . . .
C59B C 0.0816(2) 0.4864(2) 0.61574(16) 0.0432(8) Uani 1 1 d . . . . .
C60B C 0.0922(2) 0.4765(3) 0.67994(17) 0.0513(10) Uani 1 1 d . . . . .
H60E H 0.138998 0.512409 0.704489 0.062 Uiso 1 1 calc R U . . .
H60F H 0.104944 0.425937 0.683033 0.062 Uiso 1 1 calc R U . . .
C61B C 0.0607(2) 0.5651(2) 0.61299(18) 0.0467(9) Uani 1 1 d . . . . .
H61E H 0.107182 0.601955 0.636823 0.056 Uiso 1 1 calc R U . . .
H61F H 0.052188 0.572955 0.571710 0.056 Uiso 1 1 calc R U . . .
C62B C 0.0082(2) 0.4302(2) 0.57882(18) 0.0481(9) Uani 1 1 d . . . . .
H62D H -0.001068 0.436477 0.537156 0.058 Uiso 1 1 calc R U . . .
H62E H 0.020222 0.379100 0.580502 0.058 Uiso 1 1 calc R U . . .
C63B C -0.0558(3) 0.4317(3) 0.6664(2) 0.0654(12) Uani 1 1 d . . . . .
H63E H -0.106256 0.437974 0.681407 0.078 Uiso 1 1 calc R U . . .
H63F H -0.042985 0.381058 0.669057 0.078 Uiso 1 1 calc R U . . .
C64B C 0.0147(3) 0.4884(3) 0.70337(19) 0.0599(11) Uani 1 1 d . . . . .
H64B H 0.023838 0.481277 0.745278 0.072 Uiso 1 1 calc R U . . .
C65B C -0.0039(3) 0.5666(3) 0.70028(18) 0.0596(11) Uani 1 1 d . . . . .
H65E H 0.042420 0.603122 0.724789 0.072 Uiso 1 1 calc R U . . .
H65F H -0.053810 0.574708 0.715539 0.072 Uiso 1 1 calc R U . . .
C66B C -0.0170(2) 0.5768(2) 0.63634(17) 0.0494(9) Uani 1 1 d . . . . .
H66B H -0.029430 0.628224 0.633884 0.059 Uiso 1 1 calc R U . . .
C67B C -0.0888(2) 0.5208(2) 0.59867(19) 0.0516(10) Uani 1 1 d . . . . .
H67E H -0.097560 0.527780 0.557165 0.062 Uiso 1 1 calc R U . . .
H67F H -0.139535 0.528549 0.612894 0.062 Uiso 1 1 calc R U . . .
C68B C -0.0695(2) 0.4421(2) 0.6027(2) 0.0546(10) Uani 1 1 d . . . . .
H68D H -0.116714 0.405259 0.578452 0.066 Uiso 1 1 calc R U . . .
C74B C 0.3853(4) 0.7776(3) 0.4505(3) 0.0893(18) Uani 1 1 d . . . . .
H74D H 0.419779 0.773111 0.488103 0.134 Uiso 1 1 calc R U . . .
H74E H 0.327676 0.773700 0.453695 0.134 Uiso 1 1 calc R U . . .
H74F H 0.401906 0.825744 0.440579 0.134 Uiso 1 1 calc R U . . .
C73B C 0.3446(4) 0.7117(4) 0.3448(3) 0.104(2) Uani 1 1 d . . . . .
H73D H 0.362770 0.673938 0.317824 0.157 Uiso 1 1 calc R U . . .
H73E H 0.350870 0.759406 0.331710 0.157 Uiso 1 1 calc R U . . .
H73F H 0.286821 0.697039 0.344972 0.157 Uiso 1 1 calc R U . . .
C71B C 0.4495(3) 0.6726(2) 0.4156(2) 0.0599(11) Uani 1 1 d . . . . .
H71B H 0.454054 0.635243 0.384098 0.072 Uiso 1 1 calc R U . . .
C79B C 0.8226(3) 0.7070(3) 0.6646(3) 0.0841(16) Uani 1 1 d . . . . .
H79G H 0.785002 0.710688 0.691702 0.126 Uiso 1 1 calc R U . . .
H79H H 0.858223 0.754406 0.670674 0.126 Uiso 1 1 calc R U . . .
H79I H 0.856262 0.667862 0.672304 0.126 Uiso 1 1 calc R U . . .
C78B C 0.8183(3) 0.6878(3) 0.5563(2) 0.0728(13) Uani 1 1 d . . . . .
H78G H 0.843964 0.642565 0.551588 0.109 Uiso 1 1 calc R U . . .
H78H H 0.860580 0.731282 0.564498 0.109 Uiso 1 1 calc R U . . .
H78I H 0.778448 0.688558 0.519964 0.109 Uiso 1 1 calc R U . . .
C76B C 0.6948(3) 0.6708(2) 0.5927(2) 0.0620(11) Uani 1 1 d . . . . .
H76B H 0.668710 0.670645 0.625071 0.074 Uiso 1 1 calc R U . . .
O80 O 0.8274(2) 0.80948(19) 0.97087(14) 0.0714(9) Uani 1 1 d . . . . .
N82 N 0.7653(2) 0.7267(2) 0.88790(17) 0.0664(10) Uani 1 1 d . . . . .
C84 C 0.7105(3) 0.6875(3) 0.9169(3) 0.0855(16) Uani 1 1 d . . . . .
H84A H 0.732292 0.698838 0.959576 0.128 Uiso 1 1 calc R U . . .
H84B H 0.706040 0.634030 0.902753 0.128 Uiso 1 1 calc R U . . .
H84C H 0.656178 0.703230 0.907934 0.128 Uiso 1 1 calc R U . . .
C83 C 0.7520(4) 0.7073(3) 0.8245(2) 0.0859(17) Uani 1 1 d . . . . .
H83A H 0.696605 0.715358 0.806588 0.129 Uiso 1 1 calc R U . . .
H83B H 0.758005 0.654996 0.813200 0.129 Uiso 1 1 calc R U . . .
H83C H 0.792485 0.738381 0.810600 0.129 Uiso 1 1 calc R U . . .
C81 C 0.8187(3) 0.7841(3) 0.9183(2) 0.0667(13) Uani 1 1 d . . . . .
H81 H 0.853530 0.808038 0.897489 0.080 Uiso 1 1 calc R U . . .
N85 N 0.2006(4) 0.8039(3) 0.2951(2) 0.1078(18) Uani 1 1 d . . . . .
C86 C 0.2008(3) 0.8450(3) 0.2635(2) 0.0671(13) Uani 1 1 d . . . . .
C87 C 0.1974(3) 0.8965(3) 0.22402(19) 0.0569(10) Uani 1 1 d . . . . .
H87A H 0.174881 0.869935 0.183590 0.085 Uiso 1 1 calc R U . . .
H87B H 0.252879 0.921637 0.226726 0.085 Uiso 1 1 calc R U . . .
H87C H 0.162260 0.933283 0.234679 0.085 Uiso 1 1 calc R U . . .
N88 N 0.2196(3) 0.6562(3) 0.7706(2) 0.0929(15) Uani 1 1 d . . . . .
C89 C 0.2611(3) 0.6356(3) 0.74098(19) 0.0594(11) Uani 1 1 d . . . . .
C90 C 0.3138(2) 0.6095(2) 0.70212(18) 0.0531(10) Uani 1 1 d . . . . .
H90A H 0.289384 0.613692 0.661604 0.080 Uiso 1 1 calc R U . . .
H90B H 0.319503 0.557591 0.703916 0.080 Uiso 1 1 calc R U . . .
H90C H 0.367994 0.639766 0.714669 0.080 Uiso 1 1 calc R U . . .
C44C C 0.7062(11) 0.0082(11) 0.5104(8) 0.0586(9) Uani 0.242(4) 1 d D . P C 2
H44C H 0.743518 0.053578 0.531947 0.070 Uiso 0.242(4) 1 calc R U P C 2
H44D H 0.682772 0.016857 0.470469 0.070 Uiso 0.242(4) 1 calc R U P C 2
C43C C 0.7570(13) -0.0575(11) 0.5046(8) 0.0586(9) Uani 0.242(4) 1 d D . P C 2
H43C H 0.801869 -0.050037 0.482833 0.070 Uiso 0.242(4) 1 calc R U P C 2
C48C C 0.6959(12) -0.1287(13) 0.4789(8) 0.0631(10) Uani 0.242(4) 1 d D . P C 2
H48C H 0.672822 -0.127864 0.437026 0.076 Uiso 0.242(4) 1 calc R U P C 2
H48D H 0.726851 -0.171446 0.479927 0.076 Uiso 0.242(4) 1 calc R U P C 2
C45C C 0.6359(10) -0.0050(11) 0.5427(7) 0.0586(9) Uani 0.242(4) 1 d D . P C 2
H45C H 0.603566 0.037502 0.543146 0.070 Uiso 0.242(4) 1 calc R U P C 2
C46C C 0.5852(14) -0.0721(11) 0.5071(9) 0.0631(10) Uani 0.242(4) 1 d D . P C 2
H46C H 0.571197 -0.065031 0.465663 0.076 Uiso 0.242(4) 1 calc R U P C 2
H46D H 0.533257 -0.079090 0.520797 0.076 Uiso 0.242(4) 1 calc R U P C 2
C47C C 0.6252(11) -0.1421(11) 0.5090(7) 0.0631(10) Uani 0.242(4) 1 d D . P C 2
H47C H 0.586121 -0.187251 0.487472 0.076 Uiso 0.242(4) 1 calc R U P C 2
C41C C 0.6614(10) -0.1495(9) 0.5706(6) 0.0548(8) Uani 0.242(4) 1 d D . P C 2
H41C H 0.691938 -0.192595 0.569800 0.066 Uiso 0.242(4) 1 calc R U P C 2
H41D H 0.616621 -0.158865 0.591560 0.066 Uiso 0.242(4) 1 calc R U P C 2
C42C C 0.7876(9) -0.0648(10) 0.5703(6) 0.0548(8) Uani 0.242(4) 1 d D . P C 2
H42C H 0.821970 -0.105197 0.571367 0.066 Uiso 0.242(4) 1 calc R U P C 2
H42D H 0.822941 -0.018180 0.591520 0.066 Uiso 0.242(4) 1 calc R U P C 2
C40C C 0.6713(11) -0.0136(9) 0.6050(6) 0.0548(8) Uani 0.242(4) 1 d D . P C 2
H40C H 0.626528 -0.020728 0.626333 0.066 Uiso 0.242(4) 1 calc R U P C 2
H40D H 0.708944 0.031841 0.626108 0.066 Uiso 0.242(4) 1 calc R U P C 2
C60C C 0.864(2) 0.4293(11) 0.9409(10) 0.0589(8) Uani 0.150(4) 1 d D . P B 2
H60C H 0.915597 0.433426 0.970329 0.071 Uiso 0.150(4) 1 calc R U P B 2
H60D H 0.818222 0.417982 0.960815 0.071 Uiso 0.150(4) 1 calc R U P B 2
C62C C 0.9073(19) 0.3912(14) 0.8470(12) 0.0589(8) Uani 0.150(4) 1 d D . P B 2
H62B H 0.896987 0.349131 0.813329 0.071 Uiso 0.150(4) 1 calc R U P B 2
H62C H 0.966566 0.396937 0.865169 0.071 Uiso 0.150(4) 1 calc R U P B 2
C61C C 0.7777(14) 0.3623(14) 0.8477(11) 0.0589(8) Uani 0.150(4) 1 d D . P B 2
H61C H 0.780290 0.327231 0.811828 0.071 Uiso 0.150(4) 1 calc R U P B 2
H61D H 0.734047 0.338960 0.864515 0.071 Uiso 0.150(4) 1 calc R U P B 2
C68C C 0.894(3) 0.4626(16) 0.8194(14) 0.0773(11) Uani 0.150(4) 1 d D . P B 2
H68C H 0.932388 0.473629 0.793480 0.093 Uiso 0.150(4) 1 calc R U P B 2
C67C C 0.806(2) 0.464(2) 0.7922(15) 0.0773(11) Uani 0.150(4) 1 d D . P B 2
H67C H 0.792966 0.436536 0.751148 0.093 Uiso 0.150(4) 1 calc R U P B 2
H67D H 0.797293 0.516474 0.790723 0.093 Uiso 0.150(4) 1 calc R U P B 2
C66C C 0.746(2) 0.4308(14) 0.8266(13) 0.0694(10) Uani 0.150(4) 1 d D . P B 2
H66C H 0.687161 0.422969 0.806148 0.083 Uiso 0.150(4) 1 calc R U P B 2
C65C C 0.768(2) 0.4892(19) 0.8821(14) 0.0694(10) Uani 0.150(4) 1 d D . P B 2
H65C H 0.730314 0.475865 0.907262 0.083 Uiso 0.150(4) 1 calc R U P B 2
H65D H 0.754713 0.536309 0.870337 0.083 Uiso 0.150(4) 1 calc R U P B 2
C64C C 0.857(2) 0.5070(16) 0.9230(17) 0.0694(10) Uani 0.150(4) 1 d D . P B 2
H64C H 0.866172 0.550156 0.956243 0.083 Uiso 0.150(4) 1 calc R U P B 2
C63C C 0.920(2) 0.508(2) 0.8820(14) 0.0773(11) Uani 0.150(4) 1 d D . P B 2
H63C H 0.935365 0.560108 0.878989 0.093 Uiso 0.150(4) 1 calc R U P B 2
H63D H 0.969623 0.490355 0.901958 0.093 Uiso 0.150(4) 1 calc R U P B 2
O91A O 0.6935(3) 0.5419(3) 0.6489(2) 0.0824(14) Uani 0.807(6) 1 d D . P E 1
H91A H 0.658586 0.563301 0.663779 0.124 Uiso 0.807(6) 1 calc R U P E 1
C92 C 0.7198(5) 0.4943(5) 0.6804(3) 0.118(3) Uani 1 1 d D . . . .
H92A H 0.745921 0.458699 0.657185 0.178 Uiso 0.807(6) 1 calc R U P E 1
H92B H 0.673574 0.467851 0.691968 0.178 Uiso 0.807(6) 1 calc R U P E 1
H92C H 0.759936 0.520226 0.715728 0.178 Uiso 0.807(6) 1 calc R U P E 1
H92D H 0.674139 0.477299 0.646204 0.178 Uiso 0.193(6) 1 calc R U P E 2
H92E H 0.715704 0.462983 0.709912 0.178 Uiso 0.193(6) 1 calc R U P E 2
H92F H 0.771942 0.490990 0.667894 0.178 Uiso 0.193(6) 1 calc R U P E 2
O91B O 0.7165(12) 0.5694(9) 0.7052(9) 0.0824(14) Uani 0.193(6) 1 d D . P E 2
H91B H 0.669690 0.573126 0.712075 0.124 Uiso 0.193(6) 1 calc R U P E 2
C30D C 0.2146(10) 0.4449(15) 0.8156(9) 0.0575(8) Uani 0.198(4) 1 d D . P D 2
H30E H 0.191804 0.413040 0.776553 0.069 Uiso 0.198(4) 1 calc R U P D 2
H30F H 0.216325 0.497260 0.810710 0.069 Uiso 0.198(4) 1 calc R U P D 2
C32D C 0.2938(15) 0.3518(10) 0.8548(10) 0.0575(8) Uani 0.198(4) 1 d D . P D 2
H32E H 0.349504 0.337682 0.864106 0.069 Uiso 0.198(4) 1 calc R U P D 2
H32F H 0.262250 0.316301 0.819543 0.069 Uiso 0.198(4) 1 calc R U P D 2
C34D C 0.1672(14) 0.3521(13) 0.8738(12) 0.0598(9) Uani 0.198(4) 1 d D . P D 2
H34D H 0.126104 0.338838 0.896816 0.072 Uiso 0.198(4) 1 calc R U P D 2
H34E H 0.154003 0.315954 0.836234 0.072 Uiso 0.198(4) 1 calc R U P D 2
C35D C 0.1567(13) 0.4290(15) 0.8596(9) 0.0598(9) Uani 0.198(4) 1 d D . P D 2
H35E H 0.098103 0.432911 0.842793 0.072 Uiso 0.198(4) 1 calc R U P D 2
C36D C 0.1928(16) 0.4877(14) 0.9149(10) 0.0598(9) Uani 0.198(4) 1 d D . P D 2
H36C H 0.193229 0.537478 0.904059 0.072 Uiso 0.198(4) 1 calc R U P D 2
H36D H 0.156862 0.484767 0.943381 0.072 Uiso 0.198(4) 1 calc R U P D 2
C37D C 0.2786(14) 0.4793(14) 0.9441(11) 0.0641(9) Uani 0.198(4) 1 d D . P D 2
H37E H 0.299653 0.518969 0.979814 0.077 Uiso 0.198(4) 1 calc R U P D 2
C33D C 0.2516(16) 0.3424(15) 0.9079(9) 0.0641(9) Uani 0.198(4) 1 d D . P D 2
H33D H 0.252899 0.292062 0.918539 0.077 Uiso 0.198(4) 1 calc R U P D 2
C38D C 0.2767(16) 0.4041(14) 0.9611(10) 0.0641(9) Uani 0.198(4) 1 d D . P D 2
H38C H 0.237586 0.399330 0.987216 0.077 Uiso 0.198(4) 1 calc R U P D 2
H38D H 0.331787 0.399329 0.983369 0.077 Uiso 0.198(4) 1 calc R U P D 2
C31D C 0.3369(12) 0.4817(13) 0.9005(7) 0.0575(8) Uani 0.198(4) 1 d D . P D 2
H31E H 0.389857 0.467091 0.918390 0.069 Uiso 0.198(4) 1 calc R U P D 2
H31F H 0.347928 0.533277 0.894216 0.069 Uiso 0.198(4) 1 calc R U P D 2
N77C N 1.0815(11) -0.2673(8) 0.8781(6) 0.0566(14) Uani 0.293(5) 1 d D . P A 2
C79C C 1.1091(15) -0.3377(9) 0.8880(11) 0.0835(17) Uani 0.293(5) 1 d D . P A 2
H79D H 1.069092 -0.378835 0.863545 0.125 Uiso 0.293(5) 1 calc R U P A 2
H79E H 1.114041 -0.341088 0.929677 0.125 Uiso 0.293(5) 1 calc R U P A 2
H79F H 1.162552 -0.340278 0.877577 0.125 Uiso 0.293(5) 1 calc R U P A 2
C78C C 1.0766(13) -0.2476(10) 0.8202(7) 0.0835(17) Uani 0.293(5) 1 d D . P A 2
H78D H 1.118861 -0.268697 0.802039 0.125 Uiso 0.293(5) 1 calc R U P A 2
H78E H 1.085452 -0.193502 0.824290 0.125 Uiso 0.293(5) 1 calc R U P A 2
H78F H 1.022284 -0.267355 0.795294 0.125 Uiso 0.293(5) 1 calc R U P A 2
C76C C 1.0625(10) -0.2189(8) 0.9185(7) 0.0500(15) Uani 0.293(5) 1 d D . P A 2
H76C H 1.070928 -0.230968 0.956799 0.060 Uiso 0.293(5) 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn1A Mn2A 3.2022(11) . ?
Mn1A O1A 1.891(2) . ?
Mn1A O2A 1.958(3) . ?
Mn1A O3A 1.963(2) . ?
Mn1A O4A 1.892(3) . ?
Mn1A O5A 2.073(3) . ?
Mn2A Mn2A 3.2243(14) 2_757 ?
Mn2A O2A 2.220(2) 2_757 ?
Mn2A O3A 2.204(2) . ?
Mn2A O5A 2.177(3) 2_757 ?
Mn2A O5A 2.159(2) . ?
Mn2A O75A 2.143(3) . ?
Mn2A O70A 2.154(3) . ?
O1A C21A 1.354(4) . ?
O2A C28A 1.354(4) . ?
O3A C7A 1.359(4) . ?
O4A C14A 1.350(4) . ?
O5A H5A 0.90(5) . ?
O75A C76A 1.215(6) . ?
O75A C76C 1.221(13) . ?
O70A C71A 1.238(5) . ?
N77A C78A 1.447(10) . ?
N77A C76A 1.304(8) . ?
N77A C79A 1.445(8) . ?
N72A C73A 1.446(5) . ?
N72A C74A 1.454(6) . ?
N72A C71A 1.317(5) . ?
C1A H1AA 0.9900 . ?
C1A H1AB 0.9900 . ?
C1A C2A 1.516(4) . ?
C1A C27A 1.516(4) . ?
C2A C3A 1.399(5) . ?
C2A C7A 1.389(5) . ?
C3A H3A 0.9500 . ?
C3A C4A 1.394(5) . ?
C4A C5A 1.385(5) . ?
C4A C29A 1.529(5) . ?
C5A H5AA 0.9500 . ?
C5A C6A 1.388(5) . ?
C6A C7A 1.413(4) . ?
C6A C8A 1.509(5) . ?
C8A H8AA 0.9900 . ?
C8A H8AB 0.9900 . ?
C8A C9A 1.511(5) . ?
C9A C10A 1.386(5) . ?
C9A C14A 1.407(5) . ?
C10A H10A 0.9500 . ?
C10A C11A 1.410(5) . ?
C11A C12A 1.376(5) . ?
C11A C39A 1.532(5) . ?
C12A H12A 0.9500 . ?
C12A C13A 1.393(5) . ?
C13A C14A 1.404(5) . ?
C13A C15A 1.513(5) . ?
C15A H15A 0.9900 . ?
C15A H15B 0.9900 . ?
C15A C16A 1.510(5) . ?
C16A C17A 1.390(5) . ?
C16A C21A 1.412(5) . ?
C17A H17A 0.9500 . ?
C17A C18A 1.397(6) . ?
C18A C19A 1.381(5) . ?
C18A C49A 1.541(5) . ?
C19A H19A 0.9500 . ?
C19A C20A 1.388(5) . ?
C20A C21A 1.396(5) . ?
C20A C22A 1.512(5) . ?
C22A H22A 0.9900 . ?
C22A H22B 0.9900 . ?
C22A C23A 1.500(5) . ?
C23A C24A 1.390(5) . ?
C23A C28A 1.419(5) . ?
C24A H24A 0.9500 . ?
C24A C25A 1.390(5) . ?
C25A C26A 1.402(5) . ?
C25A C59A 1.520(5) . ?
C26A H26A 0.9500 . ?
C26A C27A 1.381(5) . ?
C27A C28A 1.402(5) . ?
C29A C30A 1.530(5) . ?
C29A C31A 1.542(5) . ?
C29A C32A 1.541(5) . ?
C30A H30A 0.9900 . ?
C30A H30B 0.9900 . ?
C30A C34A 1.537(6) . ?
C31A H31A 0.9900 . ?
C31A H31B 0.9900 . ?
C31A C36A 1.528(5) . ?
C32A H32A 0.9900 . ?
C32A H32B 0.9900 . ?
C32A C38A 1.521(5) . ?
C33A H33A 0.9900 . ?
C33A H33B 0.9900 . ?
C33A C34A 1.523(6) . ?
C33A C38A 1.531(6) . ?
C34A H34A 1.0000 . ?
C34A C35A 1.530(6) . ?
C35A H35A 0.9900 . ?
C35A H35B 0.9900 . ?
C35A C36A 1.517(6) . ?
C36A H36A 1.0000 . ?
C36A C37A 1.526(5) . ?
C37A H37A 0.9900 . ?
C37A H37B 0.9900 . ?
C37A C38A 1.534(6) . ?
C38A H38A 1.0000 . ?
C39A C40A 1.534(7) . ?
C39A C41A 1.551(6) . ?
C39A C42A 1.521(6) . ?
C39A C41C 1.502(14) . ?
C39A C42C 1.554(14) . ?
C39A C40C 1.540(14) . ?
C68A H68A 0.9900 . ?
C68A H68B 0.9900 . ?
C68A C59A 1.533(6) . ?
C68A C64A 1.535(7) . ?
C40A H40A 0.9900 . ?
C40A H40B 0.9900 . ?
C40A C45A 1.528(7) . ?
C41A H41A 0.9900 . ?
C41A H41B 0.9900 . ?
C41A C47A 1.529(7) . ?
C42A H42A 0.9900 . ?
C42A H42B 0.9900 . ?
C42A C43A 1.528(7) . ?
C43A H43A 1.0000 . ?
C43A C44A 1.513(10) . ?
C43A C48A 1.550(9) . ?
C44A H44A 0.9900 . ?
C44A H44B 0.9900 . ?
C44A C45A 1.498(9) . ?
C45A H45A 1.0000 . ?
C45A C46A 1.525(9) . ?
C46A H46A 0.9900 . ?
C46A H46B 0.9900 . ?
C46A C47A 1.531(10) . ?
C47A H47A 1.0000 . ?
C47A C48A 1.519(10) . ?
C48A H48A 0.9900 . ?
C48A H48B 0.9900 . ?
C49A C50A 1.523(6) . ?
C49A C51A 1.548(6) . ?
C49A C52A 1.532(6) . ?
C50A H50A 0.9900 . ?
C50A H50B 0.9900 . ?
C50A C55A 1.565(6) . ?
C51A H51A 0.9900 . ?
C51A H51B 0.9900 . ?
C51A C57A 1.561(6) . ?
C52A H52A 0.9900 . ?
C52A H52B 0.9900 . ?
C52A C53A 1.547(6) . ?
C53A H53A 1.0000 . ?
C53A C54A 1.519(7) . ?
C53A C58A 1.507(6) . ?
C54A H54A 0.9900 . ?
C54A H54B 0.9900 . ?
C54A C55A 1.532(7) . ?
C55A H55A 1.0000 . ?
C55A C56A 1.505(7) . ?
C56A H56A 0.9900 . ?
C56A H56B 0.9900 . ?
C56A C57A 1.497(7) . ?
C57A H57A 1.0000 . ?
C57A C58A 1.518(6) . ?
C58A H58A 0.9900 . ?
C58A H58B 0.9900 . ?
C59A C60A 1.517(6) . ?
C59A C61A 1.528(7) . ?
C59A C60C 1.494(17) . ?
C59A C62C 1.563(17) . ?
C59A C61C 1.576(17) . ?
C60A H60A 0.9900 . ?
C60A H60B 0.9900 . ?
C60A C66A 1.546(7) . ?
C61A H61A 0.9900 . ?
C61A H61B 0.9900 . ?
C61A C62A 1.543(8) . ?
C62A H62A 1.0000 . ?
C62A C63A 1.539(8) . ?
C62A C67A 1.537(9) . ?
C63A H63A 0.9900 . ?
C63A H63B 0.9900 . ?
C63A C64A 1.497(9) . ?
C64A H64A 1.0000 . ?
C64A C65A 1.534(8) . ?
C65A H65A 0.9900 . ?
C65A H65B 0.9900 . ?
C65A C66A 1.522(8) . ?
C66A H66A 1.0000 . ?
C66A C67A 1.527(10) . ?
C67A H67A 0.9900 . ?
C67A H67B 0.9900 . ?
C78A H78A 0.9800 . ?
C78A H78B 0.9800 . ?
C78A H78C 0.9800 . ?
C76A H76A 0.9500 . ?
C79A H79A 0.9800 . ?
C79A H79B 0.9800 . ?
C79A H79C 0.9800 . ?
C73A H73A 0.9800 . ?
C73A H73B 0.9800 . ?
C73A H73C 0.9800 . ?
C74A H74A 0.9800 . ?
C74A H74B 0.9800 . ?
C74A H74C 0.9800 . ?
C71A H71A 0.9500 . ?
Mn1B O1B 1.899(3) . ?
Mn1B O2B 1.911(3) . ?
Mn1B O3B 1.961(3) . ?
Mn1B O4B 1.952(3) . ?
Mn1B O5B 2.075(2) . ?
Mn2B O3B 2.198(2) . ?
Mn2B O4B 2.203(2) 2_666 ?
Mn2B O5B 2.202(3) 2_666 ?
Mn2B O5B 2.193(3) . ?
Mn2B O70B 2.136(3) . ?
Mn2B O75B 2.134(3) . ?
O1B C7B 1.356(4) . ?
O2B C14B 1.362(4) . ?
O3B C21B 1.359(4) . ?
O4B C28B 1.358(4) . ?
O5B H5B 0.926(19) . ?
O70B C71B 1.208(5) . ?
O75B C76B 1.191(5) . ?
N72B C74B 1.449(7) . ?
N72B C73B 1.470(7) . ?
N72B C71B 1.333(6) . ?
N77B C79B 1.427(6) . ?
N77B C78B 1.462(6) . ?
N77B C76B 1.337(6) . ?
C1B H1BA 0.9900 . ?
C1B H1BB 0.9900 . ?
C1B C2B 1.508(5) . ?
C1B C27B 1.504(5) . ?
C2B C3B 1.394(5) . ?
C2B C7B 1.395(5) . ?
C3B H3B 0.9500 . ?
C3B C4B 1.389(5) . ?
C4B C5B 1.396(5) . ?
C4B C29B 1.527(5) . ?
C5B H5BA 0.9500 . ?
C5B C6B 1.386(5) . ?
C6B C7B 1.411(5) . ?
C6B C8B 1.516(5) . ?
C8B H8BA 0.9900 . ?
C8B H8BB 0.9900 . ?
C8B C9B 1.511(5) . ?
C9B C10B 1.394(5) . ?
C9B C14B 1.412(5) . ?
C10B H10B 0.9500 . ?
C10B C11B 1.397(5) . ?
C11B C12B 1.391(5) . ?
C11B C39B 1.521(5) . ?
C12B H12B 0.9500 . ?
C12B C13B 1.390(4) . ?
C13B C14B 1.404(5) . ?
C13B C15B 1.509(5) . ?
C15B H15C 0.9900 . ?
C15B H15D 0.9900 . ?
C15B C16B 1.509(5) . ?
C16B C17B 1.392(5) . ?
C16B C21B 1.403(5) . ?
C17B H17B 0.9500 . ?
C17B C18B 1.387(5) . ?
C18B C19B 1.384(5) . ?
C18B C50B 1.535(5) . ?
C19B H19B 0.9500 . ?
C19B C20B 1.402(5) . ?
C20B C21B 1.390(5) . ?
C20B C22B 1.509(5) . ?
C22B H22C 0.9900 . ?
C22B H22D 0.9900 . ?
C22B C23B 1.511(5) . ?
C23B C24B 1.394(5) . ?
C23B C28B 1.400(5) . ?
C24B H24B 0.9500 . ?
C24B C25B 1.387(5) . ?
C25B C26B 1.400(5) . ?
C25B C59B 1.531(5) . ?
C26B H26B 0.9500 . ?
C26B C27B 1.390(5) . ?
C27B C28B 1.412(5) . ?
C29B C30B 1.540(6) . ?
C29B C31B 1.542(6) . ?
C29B C32B 1.523(7) . ?
C29B C30D 1.527(15) . ?
C29B C32D 1.536(16) . ?
C29B C31D 1.573(15) . ?
C30B H30C 0.9900 . ?
C30B H30D 0.9900 . ?
C30B C36B 1.546(7) . ?
C31B H31C 0.9900 . ?
C31B H31D 0.9900 . ?
C31B C38B 1.573(7) . ?
C32B H32C 0.9900 . ?
C32B H32D 0.9900 . ?
C32B C33B 1.538(7) . ?
C33B H33C 1.0000 . ?
C33B C34B 1.512(9) . ?
C33B C37B 1.516(9) . ?
C34B H34B 0.9900 . ?
C34B H34C 0.9900 . ?
C34B C38B 1.525(9) . ?
C35B H35C 0.9900 . ?
C35B H35D 0.9900 . ?
C35B C36B 1.521(8) . ?
C35B C38B 1.523(8) . ?
C36B H36B 1.0000 . ?
C36B C37B 1.499(9) . ?
C37B H37C 0.9900 . ?
C37B H37D 0.9900 . ?
C38B H38B 1.0000 . ?
C39B C40B 1.523(6) . ?
C39B C41B 1.529(6) . ?
C39B C42B 1.566(6) . ?
C40B H40E 0.9900 . ?
C40B H40F 0.9900 . ?
C40B C45B 1.572(6) . ?
C41B H41E 0.9900 . ?
C41B H41F 0.9900 . ?
C41B C47B 1.530(5) . ?
C42B H42E 0.9900 . ?
C42B H42F 0.9900 . ?
C42B C43B 1.529(6) . ?
C43B H43B 1.0000 . ?
C43B C44B 1.479(7) . ?
C43B C48B 1.517(7) . ?
C44B H44E 0.9900 . ?
C44B H44F 0.9900 . ?
C44B C45B 1.495(7) . ?
C45B H45B 1.0000 . ?
C45B C46B 1.547(8) . ?
C46B H46E 0.9900 . ?
C46B H46F 0.9900 . ?
C46B C47B 1.542(7) . ?
C47B H47B 1.0000 . ?
C47B C48B 1.500(7) . ?
C48B H48E 0.9900 . ?
C48B H48F 0.9900 . ?
C49B H49A 0.9900 . ?
C49B H49B 0.9900 . ?
C49B C50B 1.543(5) . ?
C49B C55B 1.533(5) . ?
C50B C51B 1.539(5) . ?
C50B C52B 1.536(6) . ?
C51B H51C 0.9900 . ?
C51B H51D 0.9900 . ?
C51B C57B 1.544(5) . ?
C52B H52C 0.9900 . ?
C52B H52D 0.9900 . ?
C52B C53B 1.540(5) . ?
C53B H53B 1.0000 . ?
C53B C54B 1.528(6) . ?
C53B C58B 1.526(6) . ?
C54B H54C 0.9900 . ?
C54B H54D 0.9900 . ?
C54B C55B 1.515(6) . ?
C55B H55B 1.0000 . ?
C55B C56B 1.536(6) . ?
C56B H56C 0.9900 . ?
C56B H56D 0.9900 . ?
C56B C57B 1.516(6) . ?
C57B H57B 1.0000 . ?
C57B C58B 1.518(6) . ?
C58B H58C 0.9900 . ?
C58B H58D 0.9900 . ?
C59B C60B 1.529(5) . ?
C59B C61B 1.539(5) . ?
C59B C62B 1.540(5) . ?
C60B H60E 0.9900 . ?
C60B H60F 0.9900 . ?
C60B C64B 1.531(5) . ?
C61B H61E 0.9900 . ?
C61B H61F 0.9900 . ?
C61B C66B 1.533(5) . ?
C62B H62D 0.9900 . ?
C62B H62E 0.9900 . ?
C62B C68B 1.540(5) . ?
C63B H63E 0.9900 . ?
C63B H63F 0.9900 . ?
C63B C64B 1.515(7) . ?
C63B C68B 1.519(6) . ?
C64B H64B 1.0000 . ?
C64B C65B 1.519(6) . ?
C65B H65E 0.9900 . ?
C65B H65F 0.9900 . ?
C65B C66B 1.523(6) . ?
C66B H66B 1.0000 . ?
C66B C67B 1.527(6) . ?
C67B H67E 0.9900 . ?
C67B H67F 0.9900 . ?
C67B C68B 1.534(6) . ?
C68B H68D 1.0000 . ?
C74B H74D 0.9800 . ?
C74B H74E 0.9800 . ?
C74B H74F 0.9800 . ?
C73B H73D 0.9800 . ?
C73B H73E 0.9800 . ?
C73B H73F 0.9800 . ?
C71B H71B 0.9500 . ?
C79B H79G 0.9800 . ?
C79B H79H 0.9800 . ?
C79B H79I 0.9800 . ?
C78B H78G 0.9800 . ?
C78B H78H 0.9800 . ?
C78B H78I 0.9800 . ?
C76B H76B 0.9500 . ?
O80 C81 1.225(5) . ?
N82 C84 1.447(7) . ?
N82 C83 1.446(6) . ?
N82 C81 1.321(6) . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C81 H81 0.9500 . ?
N85 C86 1.145(7) . ?
C86 C87 1.428(7) . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
N88 C89 1.130(6) . ?
C89 C90 1.454(6) . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C90 H90C 0.9800 . ?
C44C H44C 0.9900 . ?
C44C H44D 0.9900 . ?
C44C C43C 1.56(2) . ?
C44C C45C 1.543(19) . ?
C43C H43C 1.0000 . ?
C43C C48C 1.54(2) . ?
C43C C42C 1.563(17) . ?
C48C H48C 0.9900 . ?
C48C H48D 0.9900 . ?
C48C C47C 1.513(19) . ?
C45C H45C 1.0000 . ?
C45C C46C 1.46(2) . ?
C45C C40C 1.511(16) . ?
C46C H46C 0.9900 . ?
C46C H46D 0.9900 . ?
C46C C47C 1.52(2) . ?
C47C H47C 1.0000 . ?
C47C C41C 1.494(16) . ?
C41C H41C 0.9900 . ?
C41C H41D 0.9900 . ?
C42C H42C 0.9900 . ?
C42C H42D 0.9900 . ?
C40C H40C 0.9900 . ?
C40C H40D 0.9900 . ?
C60C H60C 0.9900 . ?
C60C H60D 0.9900 . ?
C60C C64C 1.56(2) . ?
C62C H62B 0.9900 . ?
C62C H62C 0.9900 . ?
C62C C68C 1.58(2) . ?
C61C H61C 0.9900 . ?
C61C H61D 0.9900 . ?
C61C C66C 1.537(19) . ?
C68C H68C 1.0000 . ?
C68C C67C 1.50(2) . ?
C68C C63C 1.53(2) . ?
C67C H67C 0.9900 . ?
C67C H67D 0.9900 . ?
C67C C66C 1.54(2) . ?
C66C H66C 1.0000 . ?
C66C C65C 1.51(2) . ?
C65C H65C 0.9900 . ?
C65C H65D 0.9900 . ?
C65C C64C 1.58(2) . ?
C64C H64C 1.0000 . ?
C64C C63C 1.56(2) . ?
C63C H63C 0.9900 . ?
C63C H63D 0.9900 . ?
O91A H91A 0.8400 . ?
O91A C92 1.295(7) . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
C92 H92D 0.9800 . ?
C92 H92E 0.9800 . ?
C92 H92F 0.9800 . ?
C92 O91B 1.427(15) . ?
O91B H91B 0.8400 . ?
C30D H30E 0.9900 . ?
C30D H30F 0.9900 . ?
C30D C35D 1.590(17) . ?
C32D H32E 0.9900 . ?
C32D H32F 0.9900 . ?
C32D C33D 1.576(17) . ?
C34D H34D 0.9900 . ?
C34D H34E 0.9900 . ?
C34D C35D 1.529(19) . ?
C34D C33D 1.528(19) . ?
C35D H35E 1.0000 . ?
C35D C36D 1.529(19) . ?
C36D H36C 0.9900 . ?
C36D H36D 0.9900 . ?
C36D C37D 1.506(19) . ?
C37D H37E 1.0000 . ?
C37D C38D 1.502(19) . ?
C37D C31D 1.554(17) . ?
C33D H33D 1.0000 . ?
C33D C38D 1.51(2) . ?
C38D H38C 0.9900 . ?
C38D H38D 0.9900 . ?
C31D H31E 0.9900 . ?
C31D H31F 0.9900 . ?
N77C C79C 1.461(16) . ?
N77C C78C 1.454(17) . ?
N77C C76C 1.308(14) . ?
C79C H79D 0.9800 . ?
C79C H79E 0.9800 . ?
C79C H79F 0.9800 . ?
C78C H78D 0.9800 . ?
C78C H78E 0.9800 . ?
C78C H78F 0.9800 . ?
C76C H76C 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1A Mn1A Mn2A 141.02(7) . . ?
O1A Mn1A O2A 90.01(11) . . ?
O1A Mn1A O3A 175.49(11) . . ?
O1A Mn1A O4A 91.48(11) . . ?
O1A Mn1A O5A 99.18(10) . . ?
O2A Mn1A Mn2A 85.65(7) . . ?
O2A Mn1A O3A 87.68(10) . . ?
O2A Mn1A O5A 83.21(10) . . ?
O3A Mn1A Mn2A 42.62(7) . . ?
O3A Mn1A O5A 84.39(10) . . ?
O4A Mn1A Mn2A 96.58(8) . . ?
O4A Mn1A O2A 174.35(10) . . ?
O4A Mn1A O3A 90.46(10) . . ?
O4A Mn1A O5A 101.93(10) . . ?
O5A Mn1A Mn2A 41.83(7) . . ?
Mn1A Mn2A Mn2A 60.62(3) . 2_757 ?
O2A Mn2A Mn1A 131.52(7) 2_757 . ?
O2A Mn2A Mn2A 81.21(6) 2_757 2_757 ?
O3A Mn2A Mn1A 37.09(6) . . ?
O3A Mn2A Mn2A 85.57(6) . 2_757 ?
O3A Mn2A O2A 166.62(8) . 2_757 ?
O5A Mn2A Mn1A 39.84(7) . . ?
O5A Mn2A Mn1A 91.98(7) 2_757 . ?
O5A Mn2A Mn2A 41.73(6) 2_757 2_757 ?
O5A Mn2A Mn2A 42.18(7) . 2_757 ?
O5A Mn2A O2A 91.84(9) . 2_757 ?
O5A Mn2A O2A 75.03(9) 2_757 2_757 ?
O5A Mn2A O3A 96.35(9) 2_757 . ?
O5A Mn2A O3A 76.88(9) . . ?
O5A Mn2A O5A 83.92(11) . 2_757 ?
O75A Mn2A Mn1A 97.58(8) . . ?
O75A Mn2A Mn2A 135.78(8) . 2_757 ?
O75A Mn2A O2A 89.52(10) . 2_757 ?
O75A Mn2A O3A 98.63(10) . . ?
O75A Mn2A O5A 164.51(10) . 2_757 ?
O75A Mn2A O5A 95.64(11) . . ?
O75A Mn2A O70A 89.53(11) . . ?
O70A Mn2A Mn1A 125.77(7) . . ?
O70A Mn2A Mn2A 134.68(8) . 2_757 ?
O70A Mn2A O2A 102.06(9) . 2_757 ?
O70A Mn2A O3A 88.68(9) . . ?
O70A Mn2A O5A 165.22(10) . . ?
O70A Mn2A O5A 94.74(10) . 2_757 ?
C21A O1A Mn1A 122.1(2) . . ?
Mn1A O2A Mn2A 101.65(11) . 2_757 ?
C28A O2A Mn1A 123.5(2) . . ?
C28A O2A Mn2A 134.8(2) . 2_757 ?
Mn1A O3A Mn2A 100.29(10) . . ?
C7A O3A Mn1A 121.71(19) . . ?
C7A O3A Mn2A 137.87(19) . . ?
C14A O4A Mn1A 122.4(2) . . ?
Mn1A O5A Mn2A 99.42(11) . 2_757 ?
Mn1A O5A Mn2A 98.32(11) . . ?
Mn1A O5A H5A 110(3) . . ?
Mn2A O5A Mn2A 96.08(11) . 2_757 ?
Mn2A O5A H5A 120(3) . . ?
Mn2A O5A H5A 128(3) 2_757 . ?
C76A O75A Mn2A 127.7(4) . . ?
C76C O75A Mn2A 141.8(8) . . ?
C71A O70A Mn2A 124.4(2) . . ?
C76A N77A C78A 119.4(6) . . ?
C76A N77A C79A 124.2(7) . . ?
C79A N77A C78A 115.7(6) . . ?
C73A N72A C74A 117.2(4) . . ?
C71A N72A C73A 121.3(4) . . ?
C71A N72A C74A 121.3(4) . . ?
H1AA C1A H1AB 107.8 . . ?
C2A C1A H1AA 109.0 . . ?
C2A C1A H1AB 109.0 . . ?
C2A C1A C27A 112.8(3) . . ?
C27A C1A H1AA 109.0 . . ?
C27A C1A H1AB 109.0 . . ?
C3A C2A C1A 119.8(3) . . ?
C7A C2A C1A 120.4(3) . . ?
C7A C2A C3A 119.8(3) . . ?
C2A C3A H3A 119.0 . . ?
C4A C3A C2A 122.1(3) . . ?
C4A C3A H3A 119.0 . . ?
C3A C4A C29A 124.2(3) . . ?
C5A C4A C3A 116.5(3) . . ?
C5A C4A C29A 119.2(3) . . ?
C4A C5A H5AA 118.2 . . ?
C4A C5A C6A 123.6(3) . . ?
C6A C5A H5AA 118.2 . . ?
C5A C6A C7A 118.5(3) . . ?
C5A C6A C8A 119.9(3) . . ?
C7A C6A C8A 121.2(3) . . ?
O3A C7A C2A 121.1(3) . . ?
O3A C7A C6A 119.5(3) . . ?
C2A C7A C6A 119.4(3) . . ?
C6A C8A H8AA 110.2 . . ?
C6A C8A H8AB 110.2 . . ?
C6A C8A C9A 107.4(3) . . ?
H8AA C8A H8AB 108.5 . . ?
C9A C8A H8AA 110.2 . . ?
C9A C8A H8AB 110.2 . . ?
C10A C9A C8A 121.5(3) . . ?
C10A C9A C14A 119.2(3) . . ?
C14A C9A C8A 119.0(3) . . ?
C9A C10A H10A 118.8 . . ?
C9A C10A C11A 122.5(3) . . ?
C11A C10A H10A 118.8 . . ?
C10A C11A C39A 120.6(3) . . ?
C12A C11A C10A 116.5(3) . . ?
C12A C11A C39A 122.8(3) . . ?
C11A C12A H12A 118.3 . . ?
C11A C12A C13A 123.4(3) . . ?
C13A C12A H12A 118.3 . . ?
C12A C13A C14A 118.9(3) . . ?
C12A C13A C15A 120.9(3) . . ?
C14A C13A C15A 120.2(3) . . ?
O4A C14A C9A 120.4(3) . . ?
O4A C14A C13A 120.2(3) . . ?
C13A C14A C9A 119.4(3) . . ?
C13A C15A H15A 109.3 . . ?
C13A C15A H15B 109.3 . . ?
H15A C15A H15B 108.0 . . ?
C16A C15A C13A 111.6(3) . . ?
C16A C15A H15A 109.3 . . ?
C16A C15A H15B 109.3 . . ?
C17A C16A C15A 121.2(3) . . ?
C17A C16A C21A 118.7(4) . . ?
C21A C16A C15A 119.9(3) . . ?
C16A C17A H17A 118.7 . . ?
C16A C17A C18A 122.6(4) . . ?
C18A C17A H17A 118.7 . . ?
C17A C18A C49A 120.0(4) . . ?
C19A C18A C17A 117.1(3) . . ?
C19A C18A C49A 122.8(4) . . ?
C18A C19A H19A 118.8 . . ?
C18A C19A C20A 122.4(4) . . ?
C20A C19A H19A 118.8 . . ?
C19A C20A C21A 119.7(3) . . ?
C19A C20A C22A 119.5(3) . . ?
C21A C20A C22A 120.7(3) . . ?
O1A C21A C16A 120.0(3) . . ?
O1A C21A C20A 120.7(3) . . ?
C20A C21A C16A 119.3(3) . . ?
C20A C22A H22A 109.6 . . ?
C20A C22A H22B 109.6 . . ?
H22A C22A H22B 108.1 . . ?
C23A C22A C20A 110.1(3) . . ?
C23A C22A H22A 109.6 . . ?
C23A C22A H22B 109.6 . . ?
C24A C23A C22A 121.3(3) . . ?
C24A C23A C28A 118.8(3) . . ?
C28A C23A C22A 119.8(3) . . ?
C23A C24A H24A 118.4 . . ?
C23A C24A C25A 123.3(3) . . ?
C25A C24A H24A 118.4 . . ?
C24A C25A C26A 116.2(4) . . ?
C24A C25A C59A 123.1(3) . . ?
C26A C25A C59A 120.7(4) . . ?
C25A C26A H26A 118.5 . . ?
C27A C26A C25A 123.0(4) . . ?
C27A C26A H26A 118.5 . . ?
C26A C27A C1A 120.4(3) . . ?
C26A C27A C28A 119.5(3) . . ?
C28A C27A C1A 120.0(3) . . ?
O2A C28A C23A 119.1(3) . . ?
O2A C28A C27A 121.8(3) . . ?
C27A C28A C23A 119.1(3) . . ?
C4A C29A C30A 113.2(3) . . ?
C4A C29A C31A 110.0(3) . . ?
C4A C29A C32A 109.7(3) . . ?
C30A C29A C31A 107.9(3) . . ?
C30A C29A C32A 108.0(3) . . ?
C32A C29A C31A 107.9(3) . . ?
C29A C30A H30A 109.5 . . ?
C29A C30A H30B 109.5 . . ?
C29A C30A C34A 110.6(3) . . ?
H30A C30A H30B 108.1 . . ?
C34A C30A H30A 109.5 . . ?
C34A C30A H30B 109.5 . . ?
C29A C31A H31A 109.4 . . ?
C29A C31A H31B 109.4 . . ?
H31A C31A H31B 108.0 . . ?
C36A C31A C29A 111.4(3) . . ?
C36A C31A H31A 109.4 . . ?
C36A C31A H31B 109.4 . . ?
C29A C32A H32A 109.4 . . ?
C29A C32A H32B 109.4 . . ?
H32A C32A H32B 108.0 . . ?
C38A C32A C29A 111.4(3) . . ?
C38A C32A H32A 109.4 . . ?
C38A C32A H32B 109.4 . . ?
H33A C33A H33B 108.2 . . ?
C34A C33A H33A 109.8 . . ?
C34A C33A H33B 109.8 . . ?
C34A C33A C38A 109.5(3) . . ?
C38A C33A H33A 109.8 . . ?
C38A C33A H33B 109.8 . . ?
C30A C34A H34A 109.3 . . ?
C33A C34A C30A 109.7(3) . . ?
C33A C34A H34A 109.3 . . ?
C33A C34A C35A 109.1(3) . . ?
C35A C34A C30A 110.1(3) . . ?
C35A C34A H34A 109.3 . . ?
C34A C35A H35A 109.8 . . ?
C34A C35A H35B 109.8 . . ?
H35A C35A H35B 108.3 . . ?
C36A C35A C34A 109.2(3) . . ?
C36A C35A H35A 109.8 . . ?
C36A C35A H35B 109.8 . . ?
C31A C36A H36A 109.4 . . ?
C35A C36A C31A 109.5(3) . . ?
C35A C36A H36A 109.4 . . ?
C35A C36A C37A 109.7(3) . . ?
C37A C36A C31A 109.4(3) . . ?
C37A C36A H36A 109.4 . . ?
C36A C37A H37A 109.8 . . ?
C36A C37A H37B 109.8 . . ?
C36A C37A C38A 109.3(3) . . ?
H37A C37A H37B 108.3 . . ?
C38A C37A H37A 109.8 . . ?
C38A C37A H37B 109.8 . . ?
C32A C38A C33A 109.2(3) . . ?
C32A C38A C37A 109.9(3) . . ?
C32A C38A H38A 109.7 . . ?
C33A C38A C37A 108.7(3) . . ?
C33A C38A H38A 109.7 . . ?
C37A C38A H38A 109.7 . . ?
C11A C39A C40A 109.0(3) . . ?
C11A C39A C41A 112.6(3) . . ?
C11A C39A C42C 114.0(6) . . ?
C11A C39A C40C 108.3(6) . . ?
C40A C39A C41A 106.2(4) . . ?
C42A C39A C11A 111.8(3) . . ?
C42A C39A C40A 108.7(4) . . ?
C42A C39A C41A 108.3(4) . . ?
C41C C39A C11A 108.6(6) . . ?
C41C C39A C42C 109.7(10) . . ?
C41C C39A C40C 109.7(10) . . ?
C40C C39A C42C 106.5(10) . . ?
H68A C68A H68B 108.1 . . ?
C59A C68A H68A 109.6 . . ?
C59A C68A H68B 109.6 . . ?
C59A C68A C64A 110.1(4) . . ?
C64A C68A H68A 109.6 . . ?
C64A C68A H68B 109.6 . . ?
C39A C40A H40A 109.4 . . ?
C39A C40A H40B 109.4 . . ?
H40A C40A H40B 108.0 . . ?
C45A C40A C39A 111.2(4) . . ?
C45A C40A H40A 109.4 . . ?
C45A C40A H40B 109.4 . . ?
C39A C41A H41A 109.4 . . ?
C39A C41A H41B 109.4 . . ?
H41A C41A H41B 108.0 . . ?
C47A C41A C39A 111.3(5) . . ?
C47A C41A H41A 109.4 . . ?
C47A C41A H41B 109.4 . . ?
C39A C42A H42A 109.3 . . ?
C39A C42A H42B 109.3 . . ?
C39A C42A C43A 111.8(5) . . ?
H42A C42A H42B 107.9 . . ?
C43A C42A H42A 109.3 . . ?
C43A C42A H42B 109.3 . . ?
C42A C43A H43A 110.1 . . ?
C42A C43A C48A 106.7(5) . . ?
C44A C43A C42A 111.4(5) . . ?
C44A C43A H43A 110.1 . . ?
C44A C43A C48A 108.4(6) . . ?
C48A C43A H43A 110.1 . . ?
C43A C44A H44A 109.7 . . ?
C43A C44A H44B 109.7 . . ?
H44A C44A H44B 108.2 . . ?
C45A C44A C43A 109.9(6) . . ?
C45A C44A H44A 109.7 . . ?
C45A C44A H44B 109.7 . . ?
C40A C45A H45A 109.2 . . ?
C44A C45A C40A 111.1(5) . . ?
C44A C45A H45A 109.2 . . ?
C44A C45A C46A 108.9(6) . . ?
C46A C45A C40A 109.4(5) . . ?
C46A C45A H45A 109.2 . . ?
C45A C46A H46A 109.8 . . ?
C45A C46A H46B 109.8 . . ?
C45A C46A C47A 109.4(6) . . ?
H46A C46A H46B 108.2 . . ?
C47A C46A H46A 109.8 . . ?
C47A C46A H46B 109.8 . . ?
C41A C47A C46A 109.1(5) . . ?
C41A C47A H47A 110.0 . . ?
C46A C47A H47A 110.0 . . ?
C48A C47A C41A 108.8(6) . . ?
C48A C47A C46A 108.9(6) . . ?
C48A C47A H47A 110.0 . . ?
C43A C48A H48A 109.5 . . ?
C43A C48A H48B 109.5 . . ?
C47A C48A C43A 110.6(6) . . ?
C47A C48A H48A 109.5 . . ?
C47A C48A H48B 109.5 . . ?
H48A C48A H48B 108.1 . . ?
C18A C49A C51A 112.5(3) . . ?
C50A C49A C18A 109.6(3) . . ?
C50A C49A C51A 107.0(4) . . ?
C50A C49A C52A 110.3(4) . . ?
C52A C49A C18A 110.7(3) . . ?
C52A C49A C51A 106.7(3) . . ?
C49A C50A H50A 109.3 . . ?
C49A C50A H50B 109.3 . . ?
C49A C50A C55A 111.6(4) . . ?
H50A C50A H50B 108.0 . . ?
C55A C50A H50A 109.3 . . ?
C55A C50A H50B 109.3 . . ?
C49A C51A H51A 109.5 . . ?
C49A C51A H51B 109.5 . . ?
C49A C51A C57A 110.8(4) . . ?
H51A C51A H51B 108.1 . . ?
C57A C51A H51A 109.5 . . ?
C57A C51A H51B 109.5 . . ?
C49A C52A H52A 109.5 . . ?
C49A C52A H52B 109.5 . . ?
C49A C52A C53A 110.9(4) . . ?
H52A C52A H52B 108.1 . . ?
C53A C52A H52A 109.5 . . ?
C53A C52A H52B 109.5 . . ?
C52A C53A H53A 109.8 . . ?
C54A C53A C52A 108.7(4) . . ?
C54A C53A H53A 109.8 . . ?
C58A C53A C52A 108.5(4) . . ?
C58A C53A H53A 109.8 . . ?
C58A C53A C54A 110.2(4) . . ?
C53A C54A H54A 109.4 . . ?
C53A C54A H54B 109.4 . . ?
C53A C54A C55A 111.3(4) . . ?
H54A C54A H54B 108.0 . . ?
C55A C54A H54A 109.4 . . ?
C55A C54A H54B 109.4 . . ?
C50A C55A H55A 110.6 . . ?
C54A C55A C50A 106.6(4) . . ?
C54A C55A H55A 110.6 . . ?
C56A C55A C50A 107.9(4) . . ?
C56A C55A C54A 110.5(4) . . ?
C56A C55A H55A 110.6 . . ?
C55A C56A H56A 109.4 . . ?
C55A C56A H56B 109.4 . . ?
H56A C56A H56B 108.0 . . ?
C57A C56A C55A 111.2(4) . . ?
C57A C56A H56A 109.4 . . ?
C57A C56A H56B 109.4 . . ?
C51A C57A H57A 109.7 . . ?
C56A C57A C51A 107.9(4) . . ?
C56A C57A H57A 109.7 . . ?
C56A C57A C58A 111.6(4) . . ?
C58A C57A C51A 108.3(4) . . ?
C58A C57A H57A 109.7 . . ?
C53A C58A C57A 110.1(4) . . ?
C53A C58A H58A 109.6 . . ?
C53A C58A H58B 109.6 . . ?
C57A C58A H58A 109.6 . . ?
C57A C58A H58B 109.6 . . ?
H58A C58A H58B 108.2 . . ?
C25A C59A C68A 112.1(3) . . ?
C25A C59A C61A 109.9(3) . . ?
C25A C59A C62C 119.7(9) . . ?
C25A C59A C61C 111.8(10) . . ?
C60A C59A C25A 108.2(3) . . ?
C60A C59A C68A 109.2(4) . . ?
C60A C59A C61A 110.5(4) . . ?
C61A C59A C68A 106.9(4) . . ?
C60C C59A C25A 118.4(10) . . ?
C60C C59A C62C 108.7(16) . . ?
C60C C59A C61C 105.0(15) . . ?
C62C C59A C61C 88.3(16) . . ?
C59A C60A H60A 109.6 . . ?
C59A C60A H60B 109.6 . . ?
C59A C60A C66A 110.1(4) . . ?
H60A C60A H60B 108.2 . . ?
C66A C60A H60A 109.6 . . ?
C66A C60A H60B 109.6 . . ?
C59A C61A H61A 109.3 . . ?
C59A C61A H61B 109.3 . . ?
C59A C61A C62A 111.8(5) . . ?
H61A C61A H61B 107.9 . . ?
C62A C61A H61A 109.3 . . ?
C62A C61A H61B 109.3 . . ?
C61A C62A H62A 110.9 . . ?
C63A C62A C61A 109.1(5) . . ?
C63A C62A H62A 110.9 . . ?
C67A C62A C61A 107.5(5) . . ?
C67A C62A H62A 110.9 . . ?
C67A C62A C63A 107.5(6) . . ?
C62A C63A H63A 109.6 . . ?
C62A C63A H63B 109.6 . . ?
H63A C63A H63B 108.2 . . ?
C64A C63A C62A 110.1(6) . . ?
C64A C63A H63A 109.6 . . ?
C64A C63A H63B 109.6 . . ?
C68A C64A H64A 109.2 . . ?
C63A C64A C68A 111.0(5) . . ?
C63A C64A H64A 109.2 . . ?
C63A C64A C65A 109.2(6) . . ?
C65A C64A C68A 109.0(5) . . ?
C65A C64A H64A 109.2 . . ?
C64A C65A H65A 109.7 . . ?
C64A C65A H65B 109.7 . . ?
H65A C65A H65B 108.2 . . ?
C66A C65A C64A 110.1(5) . . ?
C66A C65A H65A 109.7 . . ?
C66A C65A H65B 109.7 . . ?
C60A C66A H66A 110.2 . . ?
C65A C66A C60A 109.0(5) . . ?
C65A C66A H66A 110.2 . . ?
C65A C66A C67A 108.1(5) . . ?
C67A C66A C60A 109.1(6) . . ?
C67A C66A H66A 110.2 . . ?
C62A C67A H67A 109.2 . . ?
C62A C67A H67B 109.2 . . ?
C66A C67A C62A 112.0(6) . . ?
C66A C67A H67A 109.2 . . ?
C66A C67A H67B 109.2 . . ?
H67A C67A H67B 107.9 . . ?
N77A C78A H78A 109.5 . . ?
N77A C78A H78B 109.5 . . ?
N77A C78A H78C 109.5 . . ?
H78A C78A H78B 109.5 . . ?
H78A C78A H78C 109.5 . . ?
H78B C78A H78C 109.5 . . ?
O75A C76A N77A 125.1(6) . . ?
O75A C76A H76A 117.5 . . ?
N77A C76A H76A 117.5 . . ?
N77A C79A H79A 109.5 . . ?
N77A C79A H79B 109.5 . . ?
N77A C79A H79C 109.5 . . ?
H79A C79A H79B 109.5 . . ?
H79A C79A H79C 109.5 . . ?
H79B C79A H79C 109.5 . . ?
N72A C73A H73A 109.5 . . ?
N72A C73A H73B 109.5 . . ?
N72A C73A H73C 109.5 . . ?
H73A C73A H73B 109.5 . . ?
H73A C73A H73C 109.5 . . ?
H73B C73A H73C 109.5 . . ?
N72A C74A H74A 109.5 . . ?
N72A C74A H74B 109.5 . . ?
N72A C74A H74C 109.5 . . ?
H74A C74A H74B 109.5 . . ?
H74A C74A H74C 109.5 . . ?
H74B C74A H74C 109.5 . . ?
O70A C71A N72A 124.0(4) . . ?
O70A C71A H71A 118.0 . . ?
N72A C71A H71A 118.0 . . ?
O1B Mn1B O2B 90.05(11) . . ?
O1B Mn1B O3B 175.52(9) . . ?
O1B Mn1B O4B 90.77(11) . . ?
O1B Mn1B O5B 101.55(10) . . ?
O2B Mn1B O3B 90.30(11) . . ?
O2B Mn1B O4B 177.24(10) . . ?
O2B Mn1B O5B 99.57(10) . . ?
O3B Mn1B O5B 82.79(10) . . ?
O4B Mn1B O3B 88.68(10) . . ?
O4B Mn1B O5B 82.84(10) . . ?
O3B Mn2B O4B 165.30(9) . 2_666 ?
O3B Mn2B O5B 95.79(9) . 2_666 ?
O5B Mn2B O3B 74.90(9) . . ?
O5B Mn2B O4B 74.48(9) 2_666 2_666 ?
O5B Mn2B O4B 92.72(9) . 2_666 ?
O5B Mn2B O5B 83.00(11) . 2_666 ?
O70B Mn2B O3B 88.29(10) . . ?
O70B Mn2B O4B 103.33(10) . 2_666 ?
O70B Mn2B O5B 162.76(10) . . ?
O70B Mn2B O5B 95.16(11) . 2_666 ?
O75B Mn2B O3B 103.33(10) . . ?
O75B Mn2B O4B 85.61(10) . 2_666 ?
O75B Mn2B O5B 96.20(11) . . ?
O75B Mn2B O5B 159.99(10) . 2_666 ?
O75B Mn2B O70B 91.30(12) . . ?
C7B O1B Mn1B 124.6(2) . . ?
C14B O2B Mn1B 119.6(2) . . ?
Mn1B O3B Mn2B 102.84(10) . . ?
C21B O3B Mn1B 124.6(2) . . ?
C21B O3B Mn2B 132.3(2) . . ?
Mn1B O4B Mn2B 102.94(10) . 2_666 ?
C28B O4B Mn1B 118.29(19) . . ?
C28B O4B Mn2B 138.7(2) . 2_666 ?
Mn1B O5B Mn2B 99.06(10) . 2_666 ?
Mn1B O5B Mn2B 99.35(10) . . ?
Mn1B O5B H5B 110(3) . . ?
Mn2B O5B Mn2B 97.00(11) . 2_666 ?
Mn2B O5B H5B 125(3) . . ?
Mn2B O5B H5B 122(3) 2_666 . ?
C71B O70B Mn2B 129.0(3) . . ?
C76B O75B Mn2B 137.4(3) . . ?
C74B N72B C73B 119.0(5) . . ?
C71B N72B C74B 120.9(5) . . ?
C71B N72B C73B 120.0(5) . . ?
C79B N77B C78B 120.1(4) . . ?
C76B N77B C79B 121.6(5) . . ?
C76B N77B C78B 118.2(4) . . ?
H1BA C1B H1BB 108.4 . . ?
C2B C1B H1BA 110.0 . . ?
C2B C1B H1BB 110.0 . . ?
C27B C1B H1BA 110.0 . . ?
C27B C1B H1BB 110.0 . . ?
C27B C1B C2B 108.6(3) . . ?
C3B C2B C1B 119.4(3) . . ?
C3B C2B C7B 119.2(3) . . ?
C7B C2B C1B 121.0(3) . . ?
C2B C3B H3B 118.5 . . ?
C4B C3B C2B 123.0(3) . . ?
C4B C3B H3B 118.5 . . ?
C3B C4B C5B 116.3(3) . . ?
C3B C4B C29B 121.7(3) . . ?
C5B C4B C29B 122.0(3) . . ?
C4B C5B H5BA 118.5 . . ?
C6B C5B C4B 123.1(3) . . ?
C6B C5B H5BA 118.5 . . ?
C5B C6B C7B 119.0(3) . . ?
C5B C6B C8B 120.6(3) . . ?
C7B C6B C8B 120.3(3) . . ?
O1B C7B C2B 120.2(3) . . ?
O1B C7B C6B 120.4(3) . . ?
C2B C7B C6B 119.4(3) . . ?
C6B C8B H8BA 109.3 . . ?
C6B C8B H8BB 109.3 . . ?
H8BA C8B H8BB 108.0 . . ?
C9B C8B C6B 111.7(3) . . ?
C9B C8B H8BA 109.3 . . ?
C9B C8B H8BB 109.3 . . ?
C10B C9B C8B 119.8(3) . . ?
C10B C9B C14B 119.0(3) . . ?
C14B C9B C8B 121.2(3) . . ?
C9B C10B H10B 118.6 . . ?
C9B C10B C11B 122.7(4) . . ?
C11B C10B H10B 118.6 . . ?
C10B C11B C39B 122.4(3) . . ?
C12B C11B C10B 116.4(3) . . ?
C12B C11B C39B 121.2(3) . . ?
C11B C12B H12B 118.2 . . ?
C13B C12B C11B 123.5(3) . . ?
C13B C12B H12B 118.2 . . ?
C12B C13B C14B 118.8(3) . . ?
C12B C13B C15B 118.8(3) . . ?
C14B C13B C15B 122.3(3) . . ?
O2B C14B C9B 120.7(3) . . ?
O2B C14B C13B 119.8(3) . . ?
C13B C14B C9B 119.5(3) . . ?
C13B C15B H15C 109.8 . . ?
C13B C15B H15D 109.8 . . ?
H15C C15B H15D 108.2 . . ?
C16B C15B C13B 109.5(3) . . ?
C16B C15B H15C 109.8 . . ?
C16B C15B H15D 109.8 . . ?
C17B C16B C15B 120.8(3) . . ?
C17B C16B C21B 118.8(3) . . ?
C21B C16B C15B 120.0(3) . . ?
C16B C17B H17B 118.6 . . ?
C18B C17B C16B 122.8(3) . . ?
C18B C17B H17B 118.6 . . ?
C17B C18B C50B 120.8(3) . . ?
C19B C18B C17B 117.0(3) . . ?
C19B C18B C50B 121.8(3) . . ?
C18B C19B H19B 118.9 . . ?
C18B C19B C20B 122.3(3) . . ?
C20B C19B H19B 118.9 . . ?
C19B C20B C22B 119.8(3) . . ?
C21B C20B C19B 119.3(3) . . ?
C21B C20B C22B 120.5(3) . . ?
O3B C21B C16B 119.9(3) . . ?
O3B C21B C20B 120.4(3) . . ?
C20B C21B C16B 119.7(3) . . ?
C20B C22B H22C 109.8 . . ?
C20B C22B H22D 109.8 . . ?
C20B C22B C23B 109.5(3) . . ?
H22C C22B H22D 108.2 . . ?
C23B C22B H22C 109.8 . . ?
C23B C22B H22D 109.8 . . ?
C24B C23B C22B 119.6(3) . . ?
C24B C23B C28B 118.9(3) . . ?
C28B C23B C22B 121.3(3) . . ?
C23B C24B H24B 118.4 . . ?
C25B C24B C23B 123.3(3) . . ?
C25B C24B H24B 118.4 . . ?
C24B C25B C26B 116.1(3) . . ?
C24B C25B C59B 122.8(3) . . ?
C26B C25B C59B 121.1(3) . . ?
C25B C26B H26B 118.5 . . ?
C27B C26B C25B 123.0(3) . . ?
C27B C26B H26B 118.5 . . ?
C26B C27B C1B 120.2(3) . . ?
C26B C27B C28B 118.8(3) . . ?
C28B C27B C1B 120.4(3) . . ?
O4B C28B C23B 120.5(3) . . ?
O4B C28B C27B 120.1(3) . . ?
C23B C28B C27B 119.4(3) . . ?
C4B C29B C30B 110.9(3) . . ?
C4B C29B C31B 111.9(3) . . ?
C4B C29B C32D 113.4(7) . . ?
C4B C29B C31D 114.0(7) . . ?
C30B C29B C31B 107.3(4) . . ?
C32B C29B C4B 109.7(3) . . ?
C32B C29B C30B 109.2(4) . . ?
C32B C29B C31B 107.6(4) . . ?
C30D C29B C4B 110.3(7) . . ?
C30D C29B C32D 107.1(13) . . ?
C30D C29B C31D 108.5(12) . . ?
C32D C29B C31D 103.1(13) . . ?
C29B C30B H30C 109.5 . . ?
C29B C30B H30D 109.5 . . ?
C29B C30B C36B 110.6(4) . . ?
H30C C30B H30D 108.1 . . ?
C36B C30B H30C 109.5 . . ?
C36B C30B H30D 109.5 . . ?
C29B C31B H31C 109.3 . . ?
C29B C31B H31D 109.3 . . ?
C29B C31B C38B 111.5(4) . . ?
H31C C31B H31D 108.0 . . ?
C38B C31B H31C 109.3 . . ?
C38B C31B H31D 109.3 . . ?
C29B C32B H32C 109.4 . . ?
C29B C32B H32D 109.4 . . ?
C29B C32B C33B 111.3(4) . . ?
H32C C32B H32D 108.0 . . ?
C33B C32B H32C 109.4 . . ?
C33B C32B H32D 109.4 . . ?
C32B C33B H33C 110.1 . . ?
C34B C33B C32B 108.6(5) . . ?
C34B C33B H33C 110.1 . . ?
C34B C33B C37B 109.3(5) . . ?
C37B C33B C32B 108.5(5) . . ?
C37B C33B H33C 110.1 . . ?
C33B C34B H34B 109.4 . . ?
C33B C34B H34C 109.4 . . ?
C33B C34B C38B 111.3(5) . . ?
H34B C34B H34C 108.0 . . ?
C38B C34B H34B 109.4 . . ?
C38B C34B H34C 109.4 . . ?
H35C C35B H35D 108.1 . . ?
C36B C35B H35C 109.6 . . ?
C36B C35B H35D 109.6 . . ?
C36B C35B C38B 110.2(5) . . ?
C38B C35B H35C 109.6 . . ?
C38B C35B H35D 109.6 . . ?
C30B C36B H36B 109.6 . . ?
C35B C36B C30B 109.2(5) . . ?
C35B C36B H36B 109.6 . . ?
C37B C36B C30B 108.5(5) . . ?
C37B C36B C35B 110.1(5) . . ?
C37B C36B H36B 109.6 . . ?
C33B C37B H37C 109.3 . . ?
C33B C37B H37D 109.3 . . ?
C36B C37B C33B 111.6(5) . . ?
C36B C37B H37C 109.3 . . ?
C36B C37B H37D 109.3 . . ?
H37C C37B H37D 108.0 . . ?
C31B C38B H38B 110.5 . . ?
C34B C38B C31B 106.9(5) . . ?
C34B C38B H38B 110.5 . . ?
C35B C38B C31B 108.1(6) . . ?
C35B C38B C34B 110.2(5) . . ?
C35B C38B H38B 110.5 . . ?
C11B C39B C40B 112.1(3) . . ?
C11B C39B C41B 111.2(3) . . ?
C11B C39B C42B 109.4(3) . . ?
C40B C39B C41B 110.7(4) . . ?
C40B C39B C42B 106.3(4) . . ?
C41B C39B C42B 106.9(3) . . ?
C39B C40B H40E 109.3 . . ?
C39B C40B H40F 109.3 . . ?
C39B C40B C45B 111.7(4) . . ?
H40E C40B H40F 107.9 . . ?
C45B C40B H40E 109.3 . . ?
C45B C40B H40F 109.3 . . ?
C39B C41B H41E 109.4 . . ?
C39B C41B H41F 109.4 . . ?
C39B C41B C47B 111.3(4) . . ?
H41E C41B H41F 108.0 . . ?
C47B C41B H41E 109.4 . . ?
C47B C41B H41F 109.4 . . ?
C39B C42B H42E 109.6 . . ?
C39B C42B H42F 109.6 . . ?
H42E C42B H42F 108.1 . . ?
C43B C42B C39B 110.3(4) . . ?
C43B C42B H42E 109.6 . . ?
C43B C42B H42F 109.6 . . ?
C42B C43B H43B 109.8 . . ?
C44B C43B C42B 109.0(4) . . ?
C44B C43B H43B 109.8 . . ?
C44B C43B C48B 108.0(5) . . ?
C48B C43B C42B 110.5(4) . . ?
C48B C43B H43B 109.8 . . ?
C43B C44B H44E 109.1 . . ?
C43B C44B H44F 109.1 . . ?
C43B C44B C45B 112.5(5) . . ?
H44E C44B H44F 107.8 . . ?
C45B C44B H44E 109.1 . . ?
C45B C44B H44F 109.1 . . ?
C40B C45B H45B 110.7 . . ?
C44B C45B C40B 107.4(4) . . ?
C44B C45B H45B 110.7 . . ?
C44B C45B C46B 111.0(5) . . ?
C46B C45B C40B 106.2(5) . . ?
C46B C45B H45B 110.7 . . ?
C45B C46B H46E 109.7 . . ?
C45B C46B H46F 109.7 . . ?
H46E C46B H46F 108.2 . . ?
C47B C46B C45B 109.8(4) . . ?
C47B C46B H46E 109.7 . . ?
C47B C46B H46F 109.7 . . ?
C41B C47B C46B 109.3(4) . . ?
C41B C47B H47B 110.0 . . ?
C46B C47B H47B 110.0 . . ?
C48B C47B C41B 109.7(4) . . ?
C48B C47B C46B 107.8(5) . . ?
C48B C47B H47B 110.0 . . ?
C43B C48B H48E 109.3 . . ?
C43B C48B H48F 109.3 . . ?
C47B C48B C43B 111.6(4) . . ?
C47B C48B H48E 109.3 . . ?
C47B C48B H48F 109.3 . . ?
H48E C48B H48F 108.0 . . ?
H49A C49B H49B 108.1 . . ?
C50B C49B H49A 109.5 . . ?
C50B C49B H49B 109.5 . . ?
C55B C49B H49A 109.5 . . ?
C55B C49B H49B 109.5 . . ?
C55B C49B C50B 110.7(3) . . ?
C18B C50B C49B 107.1(3) . . ?
C18B C50B C51B 112.4(3) . . ?
C18B C50B C52B 111.9(3) . . ?
C51B C50B C49B 108.1(3) . . ?
C52B C50B C49B 108.7(3) . . ?
C52B C50B C51B 108.5(3) . . ?
C50B C51B H51C 109.7 . . ?
C50B C51B H51D 109.7 . . ?
C50B C51B C57B 109.8(3) . . ?
H51C C51B H51D 108.2 . . ?
C57B C51B H51C 109.7 . . ?
C57B C51B H51D 109.7 . . ?
C50B C52B H52C 109.6 . . ?
C50B C52B H52D 109.6 . . ?
C50B C52B C53B 110.3(3) . . ?
H52C C52B H52D 108.1 . . ?
C53B C52B H52C 109.6 . . ?
C53B C52B H52D 109.6 . . ?
C52B C53B H53B 109.4 . . ?
C54B C53B C52B 108.7(3) . . ?
C54B C53B H53B 109.4 . . ?
C58B C53B C52B 109.4(3) . . ?
C58B C53B H53B 109.4 . . ?
C58B C53B C54B 110.4(4) . . ?
C53B C54B H54C 109.7 . . ?
C53B C54B H54D 109.7 . . ?
H54C C54B H54D 108.2 . . ?
C55B C54B C53B 109.7(3) . . ?
C55B C54B H54C 109.7 . . ?
C55B C54B H54D 109.7 . . ?
C49B C55B H55B 109.7 . . ?
C49B C55B C56B 108.8(3) . . ?
C54B C55B C49B 108.7(3) . . ?
C54B C55B H55B 109.7 . . ?
C54B C55B C56B 110.3(4) . . ?
C56B C55B H55B 109.7 . . ?
C55B C56B H56C 109.8 . . ?
C55B C56B H56D 109.8 . . ?
H56C C56B H56D 108.2 . . ?
C57B C56B C55B 109.5(4) . . ?
C57B C56B H56C 109.8 . . ?
C57B C56B H56D 109.8 . . ?
C51B C57B H57B 109.1 . . ?
C56B C57B C51B 109.5(3) . . ?
C56B C57B H57B 109.1 . . ?
C56B C57B C58B 109.6(3) . . ?
C58B C57B C51B 110.3(4) . . ?
C58B C57B H57B 109.1 . . ?
C53B C58B H58C 109.8 . . ?
C53B C58B H58D 109.8 . . ?
C57B C58B C53B 109.2(3) . . ?
C57B C58B H58C 109.8 . . ?
C57B C58B H58D 109.8 . . ?
H58C C58B H58D 108.3 . . ?
C25B C59B C61B 111.5(3) . . ?
C25B C59B C62B 110.9(3) . . ?
C60B C59B C25B 110.4(3) . . ?
C60B C59B C61B 107.4(3) . . ?
C60B C59B C62B 108.0(3) . . ?
C61B C59B C62B 108.5(3) . . ?
C59B C60B H60E 109.3 . . ?
C59B C60B H60F 109.3 . . ?
C59B C60B C64B 111.6(3) . . ?
H60E C60B H60F 108.0 . . ?
C64B C60B H60E 109.3 . . ?
C64B C60B H60F 109.3 . . ?
C59B C61B H61E 109.5 . . ?
C59B C61B H61F 109.5 . . ?
H61E C61B H61F 108.1 . . ?
C66B C61B C59B 110.9(3) . . ?
C66B C61B H61E 109.5 . . ?
C66B C61B H61F 109.5 . . ?
C59B C62B H62D 109.6 . . ?
C59B C62B H62E 109.6 . . ?
H62D C62B H62E 108.2 . . ?
C68B C62B C59B 110.1(3) . . ?
C68B C62B H62D 109.6 . . ?
C68B C62B H62E 109.6 . . ?
H63E C63B H63F 108.2 . . ?
C64B C63B H63E 109.8 . . ?
C64B C63B H63F 109.8 . . ?
C64B C63B C68B 109.5(4) . . ?
C68B C63B H63E 109.8 . . ?
C68B C63B H63F 109.8 . . ?
C60B C64B H64B 109.3 . . ?
C63B C64B C60B 108.6(4) . . ?
C63B C64B H64B 109.3 . . ?
C63B C64B C65B 110.7(4) . . ?
C65B C64B C60B 109.5(4) . . ?
C65B C64B H64B 109.3 . . ?
C64B C65B H65E 109.9 . . ?
C64B C65B H65F 109.9 . . ?
C64B C65B C66B 108.8(3) . . ?
H65E C65B H65F 108.3 . . ?
C66B C65B H65E 109.9 . . ?
C66B C65B H65F 109.9 . . ?
C61B C66B H66B 109.3 . . ?
C65B C66B C61B 109.9(3) . . ?
C65B C66B H66B 109.3 . . ?
C65B C66B C67B 109.9(4) . . ?
C67B C66B C61B 109.2(3) . . ?
C67B C66B H66B 109.3 . . ?
C66B C67B H67E 109.9 . . ?
C66B C67B H67F 109.9 . . ?
C66B C67B C68B 109.1(3) . . ?
H67E C67B H67F 108.3 . . ?
C68B C67B H67E 109.9 . . ?
C68B C67B H67F 109.9 . . ?
C62B C68B H68D 109.4 . . ?
C63B C68B C62B 109.7(3) . . ?
C63B C68B C67B 109.7(4) . . ?
C63B C68B H68D 109.4 . . ?
C67B C68B C62B 109.3(3) . . ?
C67B C68B H68D 109.4 . . ?
N72B C74B H74D 109.5 . . ?
N72B C74B H74E 109.5 . . ?
N72B C74B H74F 109.5 . . ?
H74D C74B H74E 109.5 . . ?
H74D C74B H74F 109.5 . . ?
H74E C74B H74F 109.5 . . ?
N72B C73B H73D 109.5 . . ?
N72B C73B H73E 109.5 . . ?
N72B C73B H73F 109.5 . . ?
H73D C73B H73E 109.5 . . ?
H73D C73B H73F 109.5 . . ?
H73E C73B H73F 109.5 . . ?
O70B C71B N72B 123.9(4) . . ?
O70B C71B H71B 118.0 . . ?
N72B C71B H71B 118.0 . . ?
N77B C79B H79G 109.5 . . ?
N77B C79B H79H 109.5 . . ?
N77B C79B H79I 109.5 . . ?
H79G C79B H79H 109.5 . . ?
H79G C79B H79I 109.5 . . ?
H79H C79B H79I 109.5 . . ?
N77B C78B H78G 109.5 . . ?
N77B C78B H78H 109.5 . . ?
N77B C78B H78I 109.5 . . ?
H78G C78B H78H 109.5 . . ?
H78G C78B H78I 109.5 . . ?
H78H C78B H78I 109.5 . . ?
O75B C76B N77B 125.9(5) . . ?
O75B C76B H76B 117.0 . . ?
N77B C76B H76B 117.0 . . ?
C83 N82 C84 117.9(4) . . ?
C81 N82 C84 119.9(4) . . ?
C81 N82 C83 121.7(4) . . ?
N82 C84 H84A 109.5 . . ?
N82 C84 H84B 109.5 . . ?
N82 C84 H84C 109.5 . . ?
H84A C84 H84B 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
N82 C83 H83A 109.5 . . ?
N82 C83 H83B 109.5 . . ?
N82 C83 H83C 109.5 . . ?
H83A C83 H83B 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
O80 C81 N82 126.0(5) . . ?
O80 C81 H81 117.0 . . ?
N82 C81 H81 117.0 . . ?
N85 C86 C87 177.5(6) . . ?
C86 C87 H87A 109.5 . . ?
C86 C87 H87B 109.5 . . ?
C86 C87 H87C 109.5 . . ?
H87A C87 H87B 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
N88 C89 C90 179.1(6) . . ?
C89 C90 H90A 109.5 . . ?
C89 C90 H90B 109.5 . . ?
C89 C90 H90C 109.5 . . ?
H90A C90 H90B 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
H44C C44C H44D 107.7 . . ?
C43C C44C H44C 108.9 . . ?
C43C C44C H44D 108.9 . . ?
C45C C44C H44C 108.9 . . ?
C45C C44C H44D 108.9 . . ?
C45C C44C C43C 113.5(18) . . ?
C44C C43C H43C 114.2 . . ?
C44C C43C C42C 102.3(16) . . ?
C48C C43C C44C 107.4(18) . . ?
C48C C43C H43C 114.2 . . ?
C48C C43C C42C 103.1(15) . . ?
C42C C43C H43C 114.2 . . ?
C43C C48C H48C 108.1 . . ?
C43C C48C H48D 108.1 . . ?
H48C C48C H48D 107.3 . . ?
C47C C48C C43C 116.8(18) . . ?
C47C C48C H48C 108.1 . . ?
C47C C48C H48D 108.1 . . ?
C44C C45C H45C 110.0 . . ?
C46C C45C C44C 103.9(18) . . ?
C46C C45C H45C 110.0 . . ?
C46C C45C C40C 113.2(16) . . ?
C40C C45C C44C 109.4(15) . . ?
C40C C45C H45C 110.0 . . ?
C45C C46C H46C 108.7 . . ?
C45C C46C H46D 108.7 . . ?
C45C C46C C47C 114.4(18) . . ?
H46C C46C H46D 107.6 . . ?
C47C C46C H46C 108.7 . . ?
C47C C46C H46D 108.7 . . ?
C48C C47C C46C 103.2(18) . . ?
C48C C47C H47C 111.4 . . ?
C46C C47C H47C 111.4 . . ?
C41C C47C C48C 107.1(15) . . ?
C41C C47C C46C 111.8(16) . . ?
C41C C47C H47C 111.4 . . ?
C39A C41C H41C 109.3 . . ?
C39A C41C H41D 109.3 . . ?
C47C C41C C39A 111.5(13) . . ?
C47C C41C H41C 109.3 . . ?
C47C C41C H41D 109.3 . . ?
H41C C41C H41D 108.0 . . ?
C39A C42C C43C 114.7(13) . . ?
C39A C42C H42C 108.6 . . ?
C39A C42C H42D 108.6 . . ?
C43C C42C H42C 108.6 . . ?
C43C C42C H42D 108.6 . . ?
H42C C42C H42D 107.6 . . ?
C39A C40C H40C 109.8 . . ?
C39A C40C H40D 109.8 . . ?
C45C C40C C39A 109.3(12) . . ?
C45C C40C H40C 109.8 . . ?
C45C C40C H40D 109.8 . . ?
H40C C40C H40D 108.3 . . ?
C59A C60C H60C 107.9 . . ?
C59A C60C H60D 107.9 . . ?
C59A C60C C64C 118(2) . . ?
H60C C60C H60D 107.2 . . ?
C64C C60C H60C 107.9 . . ?
C64C C60C H60D 107.9 . . ?
C59A C62C H62B 106.1 . . ?
C59A C62C H62C 106.1 . . ?
C59A C62C C68C 125(2) . . ?
H62B C62C H62C 106.3 . . ?
C68C C62C H62B 106.1 . . ?
C68C C62C H62C 106.1 . . ?
C59A C61C H61C 106.3 . . ?
C59A C61C H61D 106.3 . . ?
H61C C61C H61D 106.4 . . ?
C66C C61C C59A 124(2) . . ?
C66C C61C H61C 106.3 . . ?
C66C C61C H61D 106.3 . . ?
C62C C68C H68C 113.7 . . ?
C67C C68C C62C 113(3) . . ?
C67C C68C H68C 113.7 . . ?
C67C C68C C63C 112(3) . . ?
C63C C68C C62C 88(2) . . ?
C63C C68C H68C 113.7 . . ?
C68C C67C H67C 109.1 . . ?
C68C C67C H67D 109.1 . . ?
C68C C67C C66C 112(3) . . ?
H67C C67C H67D 107.9 . . ?
C66C C67C H67C 109.1 . . ?
C66C C67C H67D 109.1 . . ?
C61C C66C C67C 109(3) . . ?
C61C C66C H66C 114.7 . . ?
C67C C66C H66C 114.7 . . ?
C65C C66C C61C 103(2) . . ?
C65C C66C C67C 99(3) . . ?
C65C C66C H66C 114.7 . . ?
C66C C65C H65C 106.6 . . ?
C66C C65C H65D 106.6 . . ?
C66C C65C C64C 123(3) . . ?
H65C C65C H65D 106.6 . . ?
C64C C65C H65C 106.6 . . ?
C64C C65C H65D 106.6 . . ?
C60C C64C C65C 99(3) . . ?
C60C C64C H64C 116.0 . . ?
C65C C64C H64C 116.0 . . ?
C63C C64C C60C 101(3) . . ?
C63C C64C C65C 107(3) . . ?
C63C C64C H64C 116.0 . . ?
C68C C63C C64C 119(3) . . ?
C68C C63C H63C 107.7 . . ?
C68C C63C H63D 107.7 . . ?
C64C C63C H63C 107.7 . . ?
C64C C63C H63D 107.7 . . ?
H63C C63C H63D 107.1 . . ?
C92 O91A H91A 109.5 . . ?
O91A C92 H92A 109.5 . . ?
O91A C92 H92B 109.5 . . ?
O91A C92 H92C 109.5 . . ?
H92A C92 H92B 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
H92D C92 H92E 109.5 . . ?
H92D C92 H92F 109.5 . . ?
H92E C92 H92F 109.5 . . ?
O91B C92 H92D 109.5 . . ?
O91B C92 H92E 109.5 . . ?
O91B C92 H92F 109.5 . . ?
C92 O91B H91B 109.5 . . ?
C29B C30D H30E 109.5 . . ?
C29B C30D H30F 109.5 . . ?
C29B C30D C35D 110.9(14) . . ?
H30E C30D H30F 108.0 . . ?
C35D C30D H30E 109.5 . . ?
C35D C30D H30F 109.5 . . ?
C29B C32D H32E 108.2 . . ?
C29B C32D H32F 108.2 . . ?
C29B C32D C33D 116.4(15) . . ?
H32E C32D H32F 107.3 . . ?
C33D C32D H32E 108.2 . . ?
C33D C32D H32F 108.2 . . ?
H34D C34D H34E 107.3 . . ?
C35D C34D H34D 108.1 . . ?
C35D C34D H34E 108.1 . . ?
C33D C34D H34D 108.1 . . ?
C33D C34D H34E 108.1 . . ?
C33D C34D C35D 117(2) . . ?
C30D C35D H35E 112.0 . . ?
C34D C35D C30D 107(2) . . ?
C34D C35D H35E 112.0 . . ?
C36D C35D C30D 103.7(18) . . ?
C36D C35D C34D 109(2) . . ?
C36D C35D H35E 112.0 . . ?
C35D C36D H36C 108.9 . . ?
C35D C36D H36D 108.9 . . ?
H36C C36D H36D 107.7 . . ?
C37D C36D C35D 113.2(19) . . ?
C37D C36D H36C 108.9 . . ?
C37D C36D H36D 108.9 . . ?
C36D C37D H37E 110.3 . . ?
C36D C37D C31D 111(2) . . ?
C38D C37D C36D 108(2) . . ?
C38D C37D H37E 110.3 . . ?
C38D C37D C31D 107(2) . . ?
C31D C37D H37E 110.3 . . ?
C32D C33D H33D 112.7 . . ?
C34D C33D C32D 93.1(17) . . ?
C34D C33D H33D 112.7 . . ?
C38D C33D C32D 116(2) . . ?
C38D C33D C34D 108.0(19) . . ?
C38D C33D H33D 112.7 . . ?
C37D C38D C33D 112(2) . . ?
C37D C38D H38C 109.2 . . ?
C37D C38D H38D 109.2 . . ?
C33D C38D H38C 109.2 . . ?
C33D C38D H38D 109.2 . . ?
H38C C38D H38D 107.9 . . ?
C29B C31D H31E 108.9 . . ?
C29B C31D H31F 108.9 . . ?
C37D C31D C29B 113.5(15) . . ?
C37D C31D H31E 108.9 . . ?
C37D C31D H31F 108.9 . . ?
H31E C31D H31F 107.7 . . ?
C78C N77C C79C 118.9(14) . . ?
C76C N77C C79C 124.3(15) . . ?
C76C N77C C78C 116.8(14) . . ?
N77C C79C H79D 109.5 . . ?
N77C C79C H79E 109.5 . . ?
N77C C79C H79F 109.5 . . ?
H79D C79C H79E 109.5 . . ?
H79D C79C H79F 109.5 . . ?
H79E C79C H79F 109.5 . . ?
N77C C78C H78D 109.5 . . ?
N77C C78C H78E 109.5 . . ?
N77C C78C H78F 109.5 . . ?
H78D C78C H78E 109.5 . . ?
H78D C78C H78F 109.5 . . ?
H78E C78C H78F 109.5 . . ?
O75A C76C N77C 129.6(15) . . ?
O75A C76C H76C 115.2 . . ?
N77C C76C H76C 115.2 . . ?

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
Mn1A O1A C21A C16A 89.7(4) . . . . ?
Mn1A O1A C21A C20A -92.2(3) . . . . ?
Mn1A O2A C28A C23A 91.8(3) . . . . ?
Mn1A O2A C28A C27A -89.3(3) . . . . ?
Mn1A O3A C7A C2A 88.8(3) . . . . ?
Mn1A O3A C7A C6A -90.2(3) . . . . ?
Mn1A O4A C14A C9A 93.2(4) . . . . ?
Mn1A O4A C14A C13A -87.8(4) . . . . ?
Mn2A Mn1A O1A C21A 168.8(2) . . . . ?
Mn2A Mn1A O4A C14A -129.4(2) . . . . ?
Mn2A O2A C28A C23A -87.7(4) 2_757 . . . ?
Mn2A O2A C28A C27A 91.2(4) 2_757 . . . ?
Mn2A O3A C7A C2A -86.1(4) . . . . ?
Mn2A O3A C7A C6A 95.0(4) . . . . ?
Mn2A O75A C76A N77A 144.4(5) . . . . ?
Mn2A O75A C76C N77C -137.4(16) . . . . ?
Mn2A O70A C71A N72A -137.2(3) . . . . ?
O1A Mn1A O4A C14A 88.8(3) . . . . ?
O2A Mn1A O1A C21A 85.7(3) . . . . ?
O3A Mn1A O4A C14A -87.1(3) . . . . ?
O4A Mn1A O1A C21A -88.9(3) . . . . ?
O5A Mn1A O1A C21A 168.8(3) . . . . ?
O5A Mn1A O4A C14A -171.5(2) . . . . ?
C1A C2A C3A C4A -179.5(3) . . . . ?
C1A C2A C7A O3A 0.9(4) . . . . ?
C1A C2A C7A C6A 179.8(3) . . . . ?
C1A C27A C28A O2A 4.0(5) . . . . ?
C1A C27A C28A C23A -177.1(3) . . . . ?
C2A C1A C27A C26A -89.5(4) . . . . ?
C2A C1A C27A C28A 88.7(4) . . . . ?
C2A C3A C4A C5A -1.1(5) . . . . ?
C2A C3A C4A C29A 179.6(3) . . . . ?
C3A C2A C7A O3A -177.4(3) . . . . ?
C3A C2A C7A C6A 1.5(5) . . . . ?
C3A C4A C5A C6A 3.0(5) . . . . ?
C3A C4A C29A C30A -7.3(5) . . . . ?
C3A C4A C29A C31A -128.0(3) . . . . ?
C3A C4A C29A C32A 113.4(4) . . . . ?
C4A C5A C6A C7A -2.7(5) . . . . ?
C4A C5A C6A C8A 170.3(3) . . . . ?
C4A C29A C30A C34A -179.9(3) . . . . ?
C4A C29A C31A C36A -177.5(3) . . . . ?
C4A C29A C32A C38A 177.3(3) . . . . ?
C5A C4A C29A C30A 173.4(3) . . . . ?
C5A C4A C29A C31A 52.6(4) . . . . ?
C5A C4A C29A C32A -65.9(4) . . . . ?
C5A C6A C7A O3A 179.2(3) . . . . ?
C5A C6A C7A C2A 0.3(4) . . . . ?
C5A C6A C8A C9A -80.8(4) . . . . ?
C6A C8A C9A C10A 82.0(4) . . . . ?
C6A C8A C9A C14A -93.0(4) . . . . ?
C7A C2A C3A C4A -1.1(5) . . . . ?
C7A C6A C8A C9A 91.9(4) . . . . ?
C8A C6A C7A O3A 6.4(4) . . . . ?
C8A C6A C7A C2A -172.6(3) . . . . ?
C8A C9A C10A C11A -174.2(3) . . . . ?
C8A C9A C14A O4A -3.9(5) . . . . ?
C8A C9A C14A C13A 177.1(3) . . . . ?
C9A C10A C11A C12A -3.0(6) . . . . ?
C9A C10A C11A C39A 174.7(3) . . . . ?
C10A C9A C14A O4A -179.0(3) . . . . ?
C10A C9A C14A C13A 2.0(5) . . . . ?
C10A C11A C12A C13A 2.6(6) . . . . ?
C10A C11A C39A C40A -68.0(5) . . . . ?
C10A C11A C39A C41A 174.4(4) . . . . ?
C10A C11A C39A C42A 52.2(5) . . . . ?
C10A C11A C39A C41C 116.3(8) . . . . ?
C10A C11A C39A C42C -6.3(9) . . . . ?
C10A C11A C39A C40C -124.6(8) . . . . ?
C11A C12A C13A C14A 0.1(6) . . . . ?
C11A C12A C13A C15A 177.3(4) . . . . ?
C11A C39A C40A C45A 178.5(4) . . . . ?
C11A C39A C41A C47A 179.0(5) . . . . ?
C11A C39A C42A C43A -175.9(4) . . . . ?
C11A C39A C41C C47C 177.1(11) . . . . ?
C11A C39A C42C C43C 177.7(11) . . . . ?
C11A C39A C40C C45C -176.9(11) . . . . ?
C12A C11A C39A C40A 109.5(4) . . . . ?
C12A C11A C39A C41A -8.0(6) . . . . ?
C12A C11A C39A C42A -130.3(4) . . . . ?
C12A C11A C39A C41C -66.2(9) . . . . ?
C12A C11A C39A C42C 171.2(8) . . . . ?
C12A C11A C39A C40C 52.9(9) . . . . ?
C12A C13A C14A O4A 178.5(3) . . . . ?
C12A C13A C14A C9A -2.4(5) . . . . ?
C12A C13A C15A C16A -84.1(4) . . . . ?
C13A C15A C16A C17A 86.1(4) . . . . ?
C13A C15A C16A C21A -90.4(4) . . . . ?
C14A C9A C10A C11A 0.8(6) . . . . ?
C14A C13A C15A C16A 93.1(4) . . . . ?
C15A C13A C14A O4A 1.2(5) . . . . ?
C15A C13A C14A C9A -179.7(3) . . . . ?
C15A C16A C17A C18A -177.2(3) . . . . ?
C15A C16A C21A O1A -4.7(5) . . . . ?
C15A C16A C21A C20A 177.2(3) . . . . ?
C16A C17A C18A C19A -0.4(5) . . . . ?
C16A C17A C18A C49A 178.8(3) . . . . ?
C17A C16A C21A O1A 178.7(3) . . . . ?
C17A C16A C21A C20A 0.6(5) . . . . ?
C17A C18A C19A C20A 1.5(5) . . . . ?
C17A C18A C49A C50A -60.6(5) . . . . ?
C17A C18A C49A C51A -179.5(4) . . . . ?
C17A C18A C49A C52A 61.2(5) . . . . ?
C18A C19A C20A C21A -1.5(5) . . . . ?
C18A C19A C20A C22A 175.3(3) . . . . ?
C18A C49A C50A C55A 179.3(4) . . . . ?
C18A C49A C51A C57A 179.2(4) . . . . ?
C18A C49A C52A C53A -177.3(3) . . . . ?
C19A C18A C49A C50A 118.5(4) . . . . ?
C19A C18A C49A C51A -0.4(5) . . . . ?
C19A C18A C49A C52A -119.7(4) . . . . ?
C19A C20A C21A O1A -177.6(3) . . . . ?
C19A C20A C21A C16A 0.5(5) . . . . ?
C19A C20A C22A C23A -84.7(4) . . . . ?
C20A C22A C23A C24A 86.9(4) . . . . ?
C20A C22A C23A C28A -89.9(4) . . . . ?
C21A C16A C17A C18A -0.6(5) . . . . ?
C21A C20A C22A C23A 92.1(4) . . . . ?
C22A C20A C21A O1A 5.6(5) . . . . ?
C22A C20A C21A C16A -176.3(3) . . . . ?
C22A C23A C24A C25A -175.6(3) . . . . ?
C22A C23A C28A O2A -6.4(5) . . . . ?
C22A C23A C28A C27A 174.7(3) . . . . ?
C23A C24A C25A C26A 0.7(6) . . . . ?
C23A C24A C25A C59A 178.6(3) . . . . ?
C24A C23A C28A O2A 176.8(3) . . . . ?
C24A C23A C28A C27A -2.2(5) . . . . ?
C24A C25A C26A C27A -1.8(5) . . . . ?
C24A C25A C59A C68A 14.3(5) . . . . ?
C24A C25A C59A C60A -106.2(4) . . . . ?
C24A C25A C59A C61A 133.0(4) . . . . ?
C24A C25A C59A C60C 71.2(15) . . . . ?
C24A C25A C59A C62C -152.2(15) . . . . ?
C24A C25A C59A C61C -51.1(12) . . . . ?
C25A C26A C27A C1A 179.1(3) . . . . ?
C25A C26A C27A C28A 0.9(5) . . . . ?
C25A C59A C60A C66A -178.2(4) . . . . ?
C25A C59A C61A C62A 177.8(4) . . . . ?
C25A C59A C60C C64C 177.5(19) . . . . ?
C25A C59A C62C C68C 172(2) . . . . ?
C25A C59A C61C C66C 174(2) . . . . ?
C26A C25A C59A C68A -167.9(4) . . . . ?
C26A C25A C59A C60A 71.6(5) . . . . ?
C26A C25A C59A C61A -49.1(5) . . . . ?
C26A C25A C59A C60C -111.0(15) . . . . ?
C26A C25A C59A C62C 25.7(16) . . . . ?
C26A C25A C59A C61C 126.8(12) . . . . ?
C26A C27A C28A O2A -177.7(3) . . . . ?
C26A C27A C28A C23A 1.2(5) . . . . ?
C27A C1A C2A C3A 84.6(4) . . . . ?
C27A C1A C2A C7A -93.7(4) . . . . ?
C28A C23A C24A C25A 1.2(5) . . . . ?
C29A C4A C5A C6A -177.6(3) . . . . ?
C29A C30A C34A C33A -60.2(4) . . . . ?
C29A C30A C34A C35A 59.9(4) . . . . ?
C29A C31A C36A C35A -60.2(4) . . . . ?
C29A C31A C36A C37A 60.0(4) . . . . ?
C29A C32A C38A C33A 59.8(4) . . . . ?
C29A C32A C38A C37A -59.4(4) . . . . ?
C30A C29A C31A C36A 58.6(4) . . . . ?
C30A C29A C32A C38A -58.9(4) . . . . ?
C30A C34A C35A C36A -59.7(4) . . . . ?
C31A C29A C30A C34A -58.0(4) . . . . ?
C31A C29A C32A C38A 57.4(4) . . . . ?
C31A C36A C37A C38A -59.6(4) . . . . ?
C32A C29A C30A C34A 58.4(4) . . . . ?
C32A C29A C31A C36A -57.8(4) . . . . ?
C33A C34A C35A C36A 60.7(4) . . . . ?
C34A C33A C38A C32A -59.5(4) . . . . ?
C34A C33A C38A C37A 60.5(4) . . . . ?
C34A C35A C36A C31A 59.5(4) . . . . ?
C34A C35A C36A C37A -60.6(4) . . . . ?
C35A C36A C37A C38A 60.5(4) . . . . ?
C36A C37A C38A C32A 59.5(4) . . . . ?
C36A C37A C38A C33A -60.0(4) . . . . ?
C38A C33A C34A C30A 59.7(4) . . . . ?
C38A C33A C34A C35A -60.9(4) . . . . ?
C39A C11A C12A C13A -175.1(4) . . . . ?
C39A C40A C45A C44A -58.6(7) . . . . ?
C39A C40A C45A C46A 61.6(6) . . . . ?
C39A C41A C47A C46A -60.6(7) . . . . ?
C39A C41A C47A C48A 58.0(7) . . . . ?
C39A C42A C43A C44A 56.7(7) . . . . ?
C39A C42A C43A C48A -61.4(7) . . . . ?
C68A C59A C60A C66A 59.6(6) . . . . ?
C68A C59A C61A C62A -60.3(5) . . . . ?
C68A C64A C65A C66A -59.8(7) . . . . ?
C40A C39A C41A C47A 59.8(6) . . . . ?
C40A C39A C42A C43A -55.5(6) . . . . ?
C40A C45A C46A C47A -59.6(7) . . . . ?
C41A C39A C40A C45A -60.0(5) . . . . ?
C41A C39A C42A C43A 59.4(6) . . . . ?
C41A C47A C48A C43A -60.8(7) . . . . ?
C42A C39A C40A C45A 56.4(6) . . . . ?
C42A C39A C41A C47A -56.9(6) . . . . ?
C42A C43A C44A C45A -56.5(7) . . . . ?
C42A C43A C48A C47A 61.7(7) . . . . ?
C43A C44A C45A C40A 57.5(7) . . . . ?
C43A C44A C45A C46A -63.0(7) . . . . ?
C44A C43A C48A C47A -58.4(7) . . . . ?
C44A C45A C46A C47A 62.0(7) . . . . ?
C45A C46A C47A C41A 59.2(7) . . . . ?
C45A C46A C47A C48A -59.5(7) . . . . ?
C46A C47A C48A C43A 58.1(7) . . . . ?
C48A C43A C44A C45A 60.5(7) . . . . ?
C49A C18A C19A C20A -177.6(3) . . . . ?
C49A C50A C55A C54A -58.9(5) . . . . ?
C49A C50A C55A C56A 59.8(6) . . . . ?
C49A C51A C57A C56A -60.8(5) . . . . ?
C49A C51A C57A C58A 60.2(5) . . . . ?
C49A C52A C53A C54A 57.8(5) . . . . ?
C49A C52A C53A C58A -62.1(5) . . . . ?
C50A C49A C51A C57A 58.8(5) . . . . ?
C50A C49A C52A C53A -55.9(5) . . . . ?
C50A C55A C56A C57A -61.1(5) . . . . ?
C51A C49A C50A C55A -58.5(5) . . . . ?
C51A C49A C52A C53A 60.0(4) . . . . ?
C51A C57A C58A C53A -60.8(5) . . . . ?
C52A C49A C50A C55A 57.2(5) . . . . ?
C52A C49A C51A C57A -59.2(5) . . . . ?
C52A C53A C54A C55A -62.0(5) . . . . ?
C52A C53A C58A C57A 61.6(5) . . . . ?
C53A C54A C55A C50A 61.6(5) . . . . ?
C53A C54A C55A C56A -55.4(5) . . . . ?
C54A C53A C58A C57A -57.3(5) . . . . ?
C54A C55A C56A C57A 55.1(5) . . . . ?
C55A C56A C57A C51A 62.0(5) . . . . ?
C55A C56A C57A C58A -56.9(5) . . . . ?
C56A C57A C58A C53A 57.8(5) . . . . ?
C58A C53A C54A C55A 56.8(5) . . . . ?
C59A C25A C26A C27A -179.8(3) . . . . ?
C59A C68A C64A C63A -60.8(6) . . . . ?
C59A C68A C64A C65A 59.5(6) . . . . ?
C59A C60A C66A C65A -59.9(7) . . . . ?
C59A C60A C66A C67A 58.0(6) . . . . ?
C59A C61A C62A C63A 59.0(7) . . . . ?
C59A C61A C62A C67A -57.2(6) . . . . ?
C59A C60C C64C C65C 63(3) . . . . ?
C59A C60C C64C C63C -47(3) . . . . ?
C59A C62C C68C C67C -54(4) . . . . ?
C59A C62C C68C C63C 60(4) . . . . ?
C59A C61C C66C C67C 64(3) . . . . ?
C59A C61C C66C C65C -40(3) . . . . ?
C60A C59A C61A C62A 58.5(5) . . . . ?
C60A C66A C67A C62A -59.7(6) . . . . ?
C61A C59A C60A C66A -57.7(6) . . . . ?
C61A C62A C63A C64A -56.4(8) . . . . ?
C61A C62A C67A C66A 58.5(7) . . . . ?
C62A C63A C64A C68A 58.2(7) . . . . ?
C62A C63A C64A C65A -62.0(7) . . . . ?
C63A C62A C67A C66A -58.8(7) . . . . ?
C63A C64A C65A C66A 61.6(7) . . . . ?
C64A C68A C59A C25A -179.6(4) . . . . ?
C64A C68A C59A C60A -59.7(6) . . . . ?
C64A C68A C59A C61A 59.9(5) . . . . ?
C64A C65A C66A C60A 59.8(7) . . . . ?
C64A C65A C66A C67A -58.7(7) . . . . ?
C65A C66A C67A C62A 58.8(7) . . . . ?
C67A C62A C63A C64A 59.9(7) . . . . ?
C78A N77A C76A O75A -9.8(11) . . . . ?
C79A N77A C76A O75A -179.9(7) . . . . ?
C73A N72A C71A O70A 3.0(6) . . . . ?
C74A N72A C71A O70A 178.3(4) . . . . ?
Mn1B O1B C7B C2B 90.9(4) . . . . ?
Mn1B O1B C7B C6B -89.7(4) . . . . ?
Mn1B O2B C14B C9B 89.4(3) . . . . ?
Mn1B O2B C14B C13B -90.2(3) . . . . ?
Mn1B O3B C21B C16B 89.3(4) . . . . ?
Mn1B O3B C21B C20B -90.0(4) . . . . ?
Mn1B O4B C28B C23B 88.3(3) . . . . ?
Mn1B O4B C28B C27B -89.9(3) . . . . ?
Mn2B O3B C21B C16B -97.2(4) . . . . ?
Mn2B O3B C21B C20B 83.6(4) . . . . ?
Mn2B O4B C28B C23B -89.0(4) 2_666 . . . ?
Mn2B O4B C28B C27B 92.8(4) 2_666 . . . ?
Mn2B O70B C71B N72B 146.1(4) . . . . ?
Mn2B O75B C76B N77B 151.5(3) . . . . ?
O2B Mn1B O1B C7B 90.4(3) . . . . ?
O4B Mn1B O1B C7B -87.0(3) . . . . ?
O5B Mn1B O1B C7B -169.8(3) . . . . ?
C1B C2B C3B C4B -171.6(3) . . . . ?
C1B C2B C7B O1B -7.2(5) . . . . ?
C1B C2B C7B C6B 173.4(3) . . . . ?
C1B C27B C28B O4B 1.3(5) . . . . ?
C1B C27B C28B C23B -176.9(3) . . . . ?
C2B C1B C27B C26B -75.2(4) . . . . ?
C2B C1B C27B C28B 95.9(4) . . . . ?
C2B C3B C4B C5B -2.8(6) . . . . ?
C2B C3B C4B C29B 177.0(3) . . . . ?
C3B C2B C7B O1B 179.5(3) . . . . ?
C3B C2B C7B C6B 0.0(5) . . . . ?
C3B C4B C5B C6B 1.8(6) . . . . ?
C3B C4B C29B C30B -138.5(4) . . . . ?
C3B C4B C29B C31B -18.7(6) . . . . ?
C3B C4B C29B C32B 100.8(5) . . . . ?
C3B C4B C29B C30D -55.9(12) . . . . ?
C3B C4B C29B C32D 64.2(12) . . . . ?
C3B C4B C29B C31D -178.3(11) . . . . ?
C4B C5B C6B C7B 0.0(6) . . . . ?
C4B C5B C6B C8B 175.8(3) . . . . ?
C4B C29B C30B C36B -178.3(4) . . . . ?
C4B C29B C31B C38B 179.4(5) . . . . ?
C4B C29B C32B C33B 179.0(4) . . . . ?
C4B C29B C30D C35D 174.3(14) . . . . ?
C4B C29B C32D C33D 171.4(16) . . . . ?
C4B C29B C31D C37D 173.9(15) . . . . ?
C5B C4B C29B C30B 41.3(5) . . . . ?
C5B C4B C29B C31B 161.1(4) . . . . ?
C5B C4B C29B C32B -79.5(5) . . . . ?
C5B C4B C29B C30D 123.9(11) . . . . ?
C5B C4B C29B C32D -116.1(11) . . . . ?
C5B C4B C29B C31D 1.5(12) . . . . ?
C5B C6B C7B O1B 179.6(3) . . . . ?
C5B C6B C7B C2B -0.9(5) . . . . ?
C5B C6B C8B C9B -88.0(4) . . . . ?
C6B C8B C9B C10B 85.5(4) . . . . ?
C6B C8B C9B C14B -92.5(4) . . . . ?
C7B C2B C3B C4B 1.9(6) . . . . ?
C7B C6B C8B C9B 87.8(4) . . . . ?
C8B C6B C7B O1B 3.7(5) . . . . ?
C8B C6B C7B C2B -176.8(3) . . . . ?
C8B C9B C10B C11B -176.4(3) . . . . ?
C8B C9B C14B O2B -1.9(5) . . . . ?
C8B C9B C14B C13B 177.7(3) . . . . ?
C9B C10B C11B C12B -1.9(5) . . . . ?
C9B C10B C11B C39B -179.0(4) . . . . ?
C10B C9B C14B O2B -179.9(3) . . . . ?
C10B C9B C14B C13B -0.3(5) . . . . ?
C10B C11B C12B C13B 1.0(5) . . . . ?
C10B C11B C39B C40B -165.4(4) . . . . ?
C10B C11B C39B C41B -40.9(5) . . . . ?
C10B C11B C39B C42B 76.9(5) . . . . ?
C11B C12B C13B C14B 0.2(5) . . . . ?
C11B C12B C13B C15B 177.0(3) . . . . ?
C11B C39B C40B C45B -178.5(4) . . . . ?
C11B C39B C41B C47B 179.6(4) . . . . ?
C11B C39B C42B C43B -179.4(4) . . . . ?
C12B C11B C39B C40B 17.7(5) . . . . ?
C12B C11B C39B C41B 142.2(4) . . . . ?
C12B C11B C39B C42B -100.0(4) . . . . ?
C12B C13B C14B O2B 179.0(3) . . . . ?
C12B C13B C14B C9B -0.6(5) . . . . ?
C12B C13B C15B C16B -82.1(4) . . . . ?
C13B C15B C16B C17B 83.8(4) . . . . ?
C13B C15B C16B C21B -89.2(4) . . . . ?
C14B C9B C10B C11B 1.6(5) . . . . ?
C14B C13B C15B C16B 94.6(4) . . . . ?
C15B C13B C14B O2B 2.3(5) . . . . ?
C15B C13B C14B C9B -177.3(3) . . . . ?
C15B C16B C17B C18B -173.4(3) . . . . ?
C15B C16B C21B O3B -4.0(5) . . . . ?
C15B C16B C21B C20B 175.2(3) . . . . ?
C16B C17B C18B C19B -2.2(6) . . . . ?
C16B C17B C18B C50B 169.9(3) . . . . ?
C17B C16B C21B O3B -177.1(3) . . . . ?
C17B C16B C21B C20B 2.1(5) . . . . ?
C17B C18B C19B C20B 3.2(5) . . . . ?
C17B C18B C50B C49B -72.9(5) . . . . ?
C17B C18B C50B C51B 168.5(4) . . . . ?
C17B C18B C50B C52B 46.2(5) . . . . ?
C18B C19B C20B C21B -1.6(6) . . . . ?
C18B C19B C20B C22B 171.3(3) . . . . ?
C18B C50B C51B C57B 177.1(4) . . . . ?
C18B C50B C52B C53B -176.0(3) . . . . ?
C19B C18B C50B C49B 98.8(4) . . . . ?
C19B C18B C50B C51B -19.8(5) . . . . ?
C19B C18B C50B C52B -142.1(4) . . . . ?
C19B C20B C21B O3B 178.0(3) . . . . ?
C19B C20B C21B C16B -1.2(5) . . . . ?
C19B C20B C22B C23B -85.5(4) . . . . ?
C20B C22B C23B C24B 76.4(4) . . . . ?
C20B C22B C23B C28B -97.9(4) . . . . ?
C21B C16B C17B C18B -0.3(6) . . . . ?
C21B C20B C22B C23B 87.3(4) . . . . ?
C22B C20B C21B O3B 5.2(5) . . . . ?
C22B C20B C21B C16B -174.0(3) . . . . ?
C22B C23B C24B C25B -175.6(3) . . . . ?
C22B C23B C28B O4B 2.9(5) . . . . ?
C22B C23B C28B C27B -178.9(3) . . . . ?
C23B C24B C25B C26B -5.2(5) . . . . ?
C23B C24B C25B C59B 171.8(3) . . . . ?
C24B C23B C28B O4B -171.5(3) . . . . ?
C24B C23B C28B C27B 6.7(5) . . . . ?
C24B C25B C26B C27B 6.3(5) . . . . ?
C24B C25B C59B C60B -142.0(4) . . . . ?
C24B C25B C59B C61B -22.7(5) . . . . ?
C24B C25B C59B C62B 98.3(4) . . . . ?
C25B C26B C27B C1B 170.3(3) . . . . ?
C25B C26B C27B C28B -1.0(5) . . . . ?
C25B C59B C60B C64B 180.0(3) . . . . ?
C25B C59B C61B C66B -178.9(3) . . . . ?
C25B C59B C62B C68B 178.7(3) . . . . ?
C26B C25B C59B C60B 34.8(5) . . . . ?
C26B C25B C59B C61B 154.1(3) . . . . ?
C26B C25B C59B C62B -84.9(4) . . . . ?
C26B C27B C28B O4B 172.6(3) . . . . ?
C26B C27B C28B C23B -5.6(5) . . . . ?
C27B C1B C2B C3B 85.7(4) . . . . ?
C27B C1B C2B C7B -87.7(4) . . . . ?
C28B C23B C24B C25B -1.2(5) . . . . ?
C29B C4B C5B C6B -178.0(4) . . . . ?
C29B C30B C36B C35B -61.3(7) . . . . ?
C29B C30B C36B C37B 58.7(7) . . . . ?
C29B C31B C38B C34B -59.1(7) . . . . ?
C29B C31B C38B C35B 59.5(7) . . . . ?
C29B C32B C33B C34B 60.6(7) . . . . ?
C29B C32B C33B C37B -58.1(7) . . . . ?
C29B C30D C35D C34D -50(2) . . . . ?
C29B C30D C35D C36D 66(2) . . . . ?
C29B C32D C33D C34D 69(2) . . . . ?
C29B C32D C33D C38D -43(3) . . . . ?
C30B C29B C31B C38B -58.7(6) . . . . ?
C30B C29B C32B C33B 57.2(6) . . . . ?
C30B C36B C37B C33B -60.7(7) . . . . ?
C31B C29B C30B C36B 59.2(6) . . . . ?
C31B C29B C32B C33B -59.0(6) . . . . ?
C32B C29B C30B C36B -57.2(6) . . . . ?
C32B C29B C31B C38B 58.7(6) . . . . ?
C32B C33B C34B C38B -61.4(6) . . . . ?
C32B C33B C37B C36B 60.3(7) . . . . ?
C33B C34B C38B C31B 60.1(6) . . . . ?
C33B C34B C38B C35B -57.1(6) . . . . ?
C34B C33B C37B C36B -58.0(7) . . . . ?
C35B C36B C37B C33B 58.8(7) . . . . ?
C36B C35B C38B C31B -59.7(7) . . . . ?
C36B C35B C38B C34B 56.7(7) . . . . ?
C37B C33B C34B C38B 56.8(6) . . . . ?
C38B C35B C36B C30B 61.4(7) . . . . ?
C38B C35B C36B C37B -57.7(7) . . . . ?
C39B C11B C12B C13B 178.1(3) . . . . ?
C39B C40B C45B C44B 59.1(6) . . . . ?
C39B C40B C45B C46B -59.7(6) . . . . ?
C39B C41B C47B C46B 57.7(5) . . . . ?
C39B C41B C47B C48B -60.3(5) . . . . ?
C39B C42B C43B C44B -60.7(6) . . . . ?
C39B C42B C43B C48B 57.8(6) . . . . ?
C40B C39B C41B C47B -55.1(5) . . . . ?
C40B C39B C42B C43B 59.4(5) . . . . ?
C40B C45B C46B C47B 62.0(6) . . . . ?
C41B C39B C40B C45B 56.8(5) . . . . ?
C41B C39B C42B C43B -58.9(5) . . . . ?
C41B C47B C48B C43B 57.2(6) . . . . ?
C42B C39B C40B C45B -58.9(5) . . . . ?
C42B C39B C41B C47B 60.3(5) . . . . ?
C42B C43B C44B C45B 61.6(6) . . . . ?
C42B C43B C48B C47B -56.9(6) . . . . ?
C43B C44B C45B C40B -59.4(5) . . . . ?
C43B C44B C45B C46B 56.3(5) . . . . ?
C44B C43B C48B C47B 62.2(5) . . . . ?
C44B C45B C46B C47B -54.4(6) . . . . ?
C45B C46B C47B C41B -62.5(6) . . . . ?
C45B C46B C47B C48B 56.6(5) . . . . ?
C46B C47B C48B C43B -61.8(5) . . . . ?
C48B C43B C44B C45B -58.5(5) . . . . ?
C49B C50B C51B C57B 59.1(4) . . . . ?
C49B C50B C52B C53B -57.9(4) . . . . ?
C49B C55B C56B C57B -60.2(4) . . . . ?
C50B C18B C19B C20B -168.8(3) . . . . ?
C50B C49B C55B C54B -60.1(4) . . . . ?
C50B C49B C55B C56B 60.1(5) . . . . ?
C50B C51B C57B C56B -60.9(5) . . . . ?
C50B C51B C57B C58B 59.9(5) . . . . ?
C50B C52B C53B C54B 60.1(4) . . . . ?
C50B C52B C53B C58B -60.6(4) . . . . ?
C51B C50B C52B C53B 59.5(4) . . . . ?
C51B C57B C58B C53B -60.0(4) . . . . ?
C52B C50B C51B C57B -58.6(4) . . . . ?
C52B C53B C54B C55B -61.8(4) . . . . ?
C52B C53B C58B C57B 60.1(4) . . . . ?
C53B C54B C55B C49B 61.7(4) . . . . ?
C53B C54B C55B C56B -57.6(4) . . . . ?
C54B C53B C58B C57B -59.6(4) . . . . ?
C54B C55B C56B C57B 59.0(4) . . . . ?
C55B C49B C50B C18B 179.1(3) . . . . ?
C55B C49B C50B C51B -59.5(4) . . . . ?
C55B C49B C50B C52B 58.1(4) . . . . ?
C55B C56B C57B C51B 60.8(5) . . . . ?
C55B C56B C57B C58B -60.3(4) . . . . ?
C56B C57B C58B C53B 60.6(4) . . . . ?
C58B C53B C54B C55B 58.2(4) . . . . ?
C59B C25B C26B C27B -170.7(3) . . . . ?
C59B C60B C64B C63B 60.5(5) . . . . ?
C59B C60B C64B C65B -60.5(5) . . . . ?
C59B C61B C66B C65B 60.4(4) . . . . ?
C59B C61B C66B C67B -60.2(4) . . . . ?
C59B C62B C68B C63B -59.9(5) . . . . ?
C59B C62B C68B C67B 60.5(4) . . . . ?
C60B C59B C61B C66B -57.9(4) . . . . ?
C60B C59B C62B C68B 57.6(4) . . . . ?
C60B C64B C65B C66B 59.8(4) . . . . ?
C61B C59B C60B C64B 58.2(4) . . . . ?
C61B C59B C62B C68B -58.6(4) . . . . ?
C61B C66B C67B C68B 60.6(4) . . . . ?
C62B C59B C60B C64B -58.7(4) . . . . ?
C62B C59B C61B C66B 58.7(4) . . . . ?
C63B C64B C65B C66B -59.9(4) . . . . ?
C64B C63B C68B C62B 61.0(4) . . . . ?
C64B C63B C68B C67B -59.0(4) . . . . ?
C64B C65B C66B C61B -60.2(5) . . . . ?
C64B C65B C66B C67B 59.9(4) . . . . ?
C65B C66B C67B C68B -60.0(4) . . . . ?
C66B C67B C68B C62B -61.1(4) . . . . ?
C66B C67B C68B C63B 59.3(4) . . . . ?
C68B C63B C64B C60B -60.5(4) . . . . ?
C68B C63B C64B C65B 59.8(4) . . . . ?
C74B N72B C71B O70B 0.8(7) . . . . ?
C73B N72B C71B O70B 179.0(5) . . . . ?
C79B N77B C76B O75B -178.9(5) . . . . ?
C78B N77B C76B O75B -1.9(7) . . . . ?
C84 N82 C81 O80 -0.2(8) . . . . ?
C83 N82 C81 O80 171.4(5) . . . . ?
C44C C43C C48C C47C -51(2) . . . . ?
C44C C43C C42C C39A 59.4(19) . . . . ?
C44C C45C C46C C47C 69(2) . . . . ?
C44C C45C C40C C39A -61.0(19) . . . . ?
C43C C44C C45C C46C -59(2) . . . . ?
C43C C44C C45C C40C 62(2) . . . . ?
C43C C48C C47C C46C 56(2) . . . . ?
C43C C48C C47C C41C -63(2) . . . . ?
C48C C43C C42C C39A -52.1(19) . . . . ?
C48C C47C C41C C39A 59.5(19) . . . . ?
C45C C44C C43C C48C 51(2) . . . . ?
C45C C44C C43C C42C -57(2) . . . . ?
C45C C46C C47C C48C -66(2) . . . . ?
C45C C46C C47C C41C 48(2) . . . . ?
C46C C45C C40C C39A 54(2) . . . . ?
C46C C47C C41C C39A -53(2) . . . . ?
C41C C39A C42C C43C 55.7(16) . . . . ?
C41C C39A C40C C45C -58.5(15) . . . . ?
C42C C39A C41C C47C -57.7(16) . . . . ?
C42C C39A C40C C45C 60.2(15) . . . . ?
C42C C43C C48C C47C 57(2) . . . . ?
C40C C39A C41C C47C 58.9(16) . . . . ?
C40C C39A C42C C43C -63.0(16) . . . . ?
C40C C45C C46C C47C -50(2) . . . . ?
C60C C59A C62C C68C -48(3) . . . . ?
C60C C59A C61C C66C 44(3) . . . . ?
C60C C64C C63C C68C 77(4) . . . . ?
C62C C59A C60C C64C 36(3) . . . . ?
C62C C59A C61C C66C -64(3) . . . . ?
C62C C68C C67C C66C 36(4) . . . . ?
C62C C68C C63C C64C -76(3) . . . . ?
C61C C59A C60C C64C -57(3) . . . . ?
C61C C59A C62C C68C 57(3) . . . . ?
C61C C66C C65C C64C 51(4) . . . . ?
C68C C67C C66C C61C -39(4) . . . . ?
C68C C67C C66C C65C 68(3) . . . . ?
C67C C68C C63C C64C 38(4) . . . . ?
C67C C66C C65C C64C -61(4) . . . . ?
C66C C65C C64C C60C -62(4) . . . . ?
C66C C65C C64C C63C 42(4) . . . . ?
C65C C64C C63C C68C -26(4) . . . . ?
C63C C68C C67C C66C -62(4) . . . . ?
C30D C29B C32D C33D -67(2) . . . . ?
C30D C29B C31D C37D 51(2) . . . . ?
C30D C35D C36D C37D -64(3) . . . . ?
C32D C29B C30D C35D 50(2) . . . . ?
C32D C29B C31D C37D -63(2) . . . . ?
C32D C33D C38D C37D 45(3) . . . . ?
C34D C35D C36D C37D 50(3) . . . . ?
C34D C33D C38D C37D -58(3) . . . . ?
C35D C34D C33D C32D -68(2) . . . . ?
C35D C34D C33D C38D 50(3) . . . . ?
C35D C36D C37D C38D -60(3) . . . . ?
C35D C36D C37D C31D 57(3) . . . . ?
C36D C37D C38D C33D 64(2) . . . . ?
C36D C37D C31D C29B -49(3) . . . . ?
C33D C34D C35D C30D 65(3) . . . . ?
C33D C34D C35D C36D -47(3) . . . . ?
C38D C37D C31D C29B 69(3) . . . . ?
C31D C29B C30D C35D -60(2) . . . . ?
C31D C29B C32D C33D 48(2) . . . . ?
C31D C37D C38D C33D -56(3) . . . . ?
C79C N77C C76C O75A -176.4(17) . . . . ?
C78C N77C C76C O75A 5(3) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.020 0.318 0.475 12.3 0.0 ?
2 -0.020 0.682 0.525 12.3 0.0 ?
3 0.104 0.350 0.211 10.7 1.0 ?
4 0.190 0.758 0.419 24.0 0.0 ?
5 0.500 0.500 0.000 286.0 58.0 ?
6 0.463 0.943 0.633 28.1 0.4 ?
7 0.537 0.057 0.367 28.1 0.3 ?
8 0.810 0.242 0.581 24.0 0.0 ?
9 0.896 0.650 0.789 10.7 1.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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_kmv287
_database_code_depnum_ccdc_archive 'CCDC 2299407'
loop_
_audit_author_name
_audit_author_address
'Daut R. Islamov'
;Laboratory for structural analysis of biomacromolecules, FRC Kazan Scientific Center RAS
Russia
;
_audit_update_record             
;
2023-11-15 deposited with the CCDC.	2023-11-20 downloaded from the CCDC.
;
_audit_creation_date             2023-08-10
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.10.07 svn.r9718050b for OlexSys, GUI svn.r6410)
;
_shelx_SHELXL_version_number     2018/3
# start Validation Reply Form
_vrf_PLAT029_kmv287              
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.959 Why?  
RESPONSE: For a synchotron experiment, only phi-scanning is carried out, 
which does not allow collecting more data for crystals in the lowest syngonies 
and with low reflectivity.
;
_vrf_PLAT420_kmv287              
;
PROBLEM: D-H Bond Without Acceptor  O5       --H5       .     Please Check 
RESPONSE: Crystal structure of the compound contains sqeezed solvent 
molecules of which could be an acceptor for this bond.  
;
# end Validation Reply Form
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C156 H170 Mn4 N4 O10, 4(C3 H7 N O)'
_chemical_formula_sum            'C168 H198 Mn4 N8 O14'
_chemical_formula_weight         2773.09
_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 0.0047 0.0021 '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 0.3687 0.8976 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0086 0.0042 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0148 0.0078 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   16.357(3)
_cell_length_b                   25.859(5)
_cell_length_c                   18.043(4)
_cell_angle_alpha                90
_cell_angle_beta                 95.27(3)
_cell_angle_gamma                90
_cell_volume                     7600(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5000
_cell_measurement_temperature    100
_cell_measurement_theta_max      30.936
_cell_measurement_theta_min      1.999
_shelx_estimated_absorpt_T_max   0.950
_shelx_estimated_absorpt_T_min   0.903
_exptl_absorpt_coefficient_mu    0.522
_exptl_absorpt_correction_T_max  0
_exptl_absorpt_correction_T_min  0
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'XDS (Kabsh, 2010)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            pink
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    1.212
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             2948
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0480
_diffrn_reflns_av_unetI/netI     0.0550
_diffrn_reflns_Laue_measured_fraction_full 0.959
_diffrn_reflns_Laue_measured_fraction_max 0.948
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            41227
_diffrn_reflns_point_group_measured_fraction_full 0.959
_diffrn_reflns_point_group_measured_fraction_max 0.948
_diffrn_reflns_theta_full        28.417
_diffrn_reflns_theta_max         30.936
_diffrn_reflns_theta_min         1.999
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.959
_diffrn_measured_fraction_theta_max 0.948
_diffrn_measurement_device_type  'Rayonix SX165 CCD'
_diffrn_measurement_method       '/f scan'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.79313
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11340
_reflns_number_total             16429
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       'XDS (Kabsh, 2010)'
_computing_data_reduction        'XDS (Kabsh, 2010)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.441
_refine_diff_density_min         -0.971
_refine_diff_density_rms         0.074
_refine_ls_extinction_coef       0.0049(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     964
_refine_ls_number_reflns         16429
_refine_ls_number_restraints     40
_refine_ls_R_factor_all          0.0927
_refine_ls_R_factor_gt           0.0633
_refine_ls_restrained_S_all      1.047
_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)+(0.0924P)²+5.3300P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1628
_refine_ls_wR_factor_ref         0.1820
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 H5-O5
 0.9 with sigma of 0.01
 C49-C54 \\sim C49-C53
 with sigma of 0.02
 C49-C52 \\sim C49-C51
 with sigma of 0.02
 C49-C50 \\sim C49-C55
 with sigma of 0.02
 C58-C60 \\sim C67-C57
 with sigma of 0.02
 C58-C56 \\sim C67-C66
 with sigma of 0.02
 C63-C65 \\sim C62-C64
 with sigma of 0.02
 C63-C61 \\sim C62-C59
 with sigma of 0.02
 C63-C54 \\sim C62-C53
 with sigma of 0.02
 C65-C56 \\sim C64-C66
 with sigma of 0.02
 C61-C60 \\sim C59-C57
 with sigma of 0.02
 C60-C52 \\sim C57-C51
 with sigma of 0.02
 C56-C50 \\sim C66-C55
 with sigma of 0.02
 C49-C63 \\sim C49-C62
 with sigma of 0.04
 C49-C60 \\sim C49-C57
 with sigma of 0.04
 C49-C56 \\sim C49-C66
 with sigma of 0.04
 C58-C65 \\sim C67-C64
 with sigma of 0.04
 C58-C61 \\sim C67-C59
 with sigma of 0.04
 C58-C52 \\sim C67-C51
 with sigma of 0.04
 C58-C50 \\sim C67-C55
 with sigma of 0.04
 C63-C60 \\sim C62-C57
 with sigma of 0.04
 C63-C56 \\sim C62-C66
 with sigma of 0.04
 C65-C61 \\sim C64-C59
 with sigma of 0.04
 C65-C54 \\sim C64-C53
 with sigma of 0.04
 C65-C50 \\sim C64-C55
 with sigma of 0.04
 C61-C54 \\sim C59-C53
 with sigma of 0.04
 C61-C52 \\sim C59-C51
 with sigma of 0.04
 C60-C56 \\sim C57-C66
 with sigma of 0.04
 C52-C49 \\sim C49-C53
 with sigma of 0.02
 C53-C49 \\sim C49-C54
 with sigma of 0.02
 C54-C49 \\sim C49-C55
 with sigma of 0.02
 C55-C49 \\sim C49-C50
 with sigma of 0.02
 C50-C49 \\sim C49-C51
 with sigma of 0.02
 C51-C49 \\sim C49-C52
 with sigma of 0.02
2. Others
 Sof(C53)=Sof(H53A)=Sof(H53B)=Sof(C62)=Sof(H62)=Sof(C59)=Sof(H59A)=Sof(H59B)=
 Sof(C57)=Sof(H57)=Sof(C67)=Sof(H67A)=Sof(H67B)=Sof(C66)=Sof(H66)=Sof(C64)=
 Sof(H64A)=Sof(H64B)=Sof(C55)=Sof(H55A)=Sof(H55B)=Sof(C51)=Sof(H51A)=Sof(H51B)=
 1-FVAR(1)
 Sof(C58)=Sof(H58A)=Sof(H58B)=Sof(C63)=Sof(H63)=Sof(C65)=Sof(H65A)=Sof(H65B)=
 Sof(C61)=Sof(H61A)=Sof(H61B)=Sof(C60)=Sof(H60)=Sof(C56)=Sof(H56)=Sof(C54)=
 Sof(H54A)=Sof(H54B)=Sof(C52)=Sof(H52A)=Sof(H52B)=Sof(C50)=Sof(H50A)=Sof(H50B)=
 FVAR(1)
3.a Ternary CH refined with riding coordinates:
 C76(H76), C74(H74), C72(H72), C47(H47), C43(H43), C45(H45), C63(H63),
 C37(H37), C35(H35), C60(H60), C56(H56), C33(H33), C62(H62), C57(H57), C66(H66)
3.b Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C22(H22A,H22B), C15(H15A,H15B), C70(H70A,H70B), C8(H8A,H8B),
 C71(H71A,H71B), C69(H69A,H69B), C42(H42A,H42B), C40(H40A,H40B), C41(H41A,H41B),
  C73(H73A,H73B), C77(H77A,H77B), C75(H75A,H75B), C48(H48A,H48B), C58(H58A,
 H58B), C46(H46A,H46B), C44(H44A,H44B), C32(H32A,H32B), C30(H30A,H30B),
 C65(H65A,H65B), C31(H31A,H31B), C61(H61A,H61B), C36(H36A,H36B), C34(H34A,H34B),
  C54(H54A,H54B), C38(H38A,H38B), C52(H52A,H52B), C50(H50A,H50B), C53(H53A,
 H53B), C59(H59A,H59B), C67(H67A,H67B), C64(H64A,H64B), C55(H55A,H55B),
 C51(H51A,H51B)
3.c Aromatic/amide H refined with riding coordinates:
 C24(H24), C26(H26), C5(H5A), C12(H12), C19(H19), C10(H10), C3(H3), C17(H17),
 C84(H84), C87(H87), C78(H78), C93(H93), C86(H86), C81(H81), C90(H90), C79(H79),
  C80(H80), C85(H85)
3.d Idealised Me refined as rotating group:
 C88(H88A,H88B,H88C), C89(H89A,H89B,H89C), C91(H91A,H91B,H91C), C92(H92A,H92B,
 H92C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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
Mn01 Mn 0.49092(3) 0.44339(2) 0.13052(2) 0.02816(12) Uani 1 1 d . . . . .
Mn02 Mn 0.53636(3) 0.54718(2) 0.04771(3) 0.03394(14) Uani 1 1 d . . . . .
O4 O 0.51930(13) 0.40443(7) 0.04382(11) 0.0289(4) Uani 1 1 d . . . . .
O3 O 0.40009(13) 0.39881(7) 0.13991(12) 0.0320(4) Uani 1 1 d . . . . .
O2 O 0.46911(14) 0.48035(7) 0.21749(12) 0.0320(5) Uani 1 1 d . . . . .
O1 O 0.58915(13) 0.48498(7) 0.12141(11) 0.0303(4) Uani 1 1 d . . . . .
O5 O 0.43831(14) 0.49483(7) 0.05028(12) 0.0315(4) Uani 1 1 d D . . . .
N2 N 0.49965(19) 0.61325(11) 0.12079(15) 0.0418(7) Uani 1 1 d . . . . .
C28 C 0.56704(18) 0.36160(10) 0.05028(16) 0.0272(6) Uani 1 1 d . . . . .
N3 N 0.69011(19) 0.31378(10) 0.29172(17) 0.0426(7) Uani 1 1 d . . . . .
C27 C 0.65251(19) 0.36540(10) 0.05054(16) 0.0285(6) Uani 1 1 d . . . . .
C23 C 0.53017(18) 0.31246(10) 0.05566(16) 0.0278(6) Uani 1 1 d . . . . .
N1 N 0.64847(18) 0.59031(11) 0.07873(17) 0.0435(7) Uani 1 1 d . . . . .
C24 C 0.58041(18) 0.26869(10) 0.06030(17) 0.0289(6) Uani 1 1 d . . . . .
H24 H 0.555456 0.235692 0.063483 0.035 Uiso 1 1 calc R U . . .
C25 C 0.66531(19) 0.27127(10) 0.06047(17) 0.0295(6) Uani 1 1 d . . . . .
C11 C 0.57476(19) 0.43681(11) 0.42854(17) 0.0315(6) Uani 1 1 d . . . . .
C1 C 0.69412(19) 0.41776(10) 0.04619(17) 0.0305(6) Uani 1 1 d . . . . .
H1A H 0.743678 0.413784 0.019056 0.037 Uiso 1 1 calc R U . . .
H1B H 0.656310 0.441728 0.017246 0.037 Uiso 1 1 calc R U . . .
C21 C 0.40775(18) 0.35412(10) 0.17933(17) 0.0291(6) Uani 1 1 d . . . . .
C16 C 0.39851(18) 0.35415(11) 0.25602(17) 0.0296(6) Uani 1 1 d . . . . .
C22 C 0.43878(18) 0.30712(10) 0.06192(16) 0.0289(6) Uani 1 1 d . . . . .
H22A H 0.409185 0.336148 0.035675 0.035 Uiso 1 1 calc R U . . .
H22B H 0.418618 0.274423 0.038247 0.035 Uiso 1 1 calc R U . . .
C6 C 0.6867(2) 0.49392(10) 0.22747(17) 0.0322(6) Uani 1 1 d . . . . .
C15 C 0.38516(19) 0.40411(11) 0.29713(17) 0.0311(6) Uani 1 1 d . . . . .
H15A H 0.354382 0.428634 0.262890 0.037 Uiso 1 1 calc R U . . .
H15B H 0.351477 0.396979 0.338842 0.037 Uiso 1 1 calc R U . . .
C14 C 0.50411(19) 0.46542(10) 0.28489(16) 0.0287(6) Uani 1 1 d . . . . .
C26 C 0.69998(19) 0.32049(10) 0.05588(16) 0.0292(6) Uani 1 1 d . . . . .
H26 H 0.757917 0.323448 0.056406 0.035 Uiso 1 1 calc R U . . .
C5 C 0.7645(2) 0.48312(11) 0.26152(18) 0.0346(7) Uani 1 1 d . . . . .
H5A H 0.780216 0.498040 0.308787 0.042 Uiso 1 1 calc R U . . .
C13 C 0.46534(18) 0.42881(10) 0.32737(16) 0.0287(6) Uani 1 1 d . . . . .
C7 C 0.66376(19) 0.47320(10) 0.15649(17) 0.0296(6) Uani 1 1 d . . . . .
C12 C 0.5015(2) 0.41501(11) 0.39751(17) 0.0315(6) Uani 1 1 d . . . . .
H12 H 0.475275 0.389734 0.425286 0.038 Uiso 1 1 calc R U . . .
C20 C 0.42225(18) 0.30727(10) 0.14257(16) 0.0288(6) Uani 1 1 d . . . . .
C9 C 0.5793(2) 0.48742(10) 0.31410(17) 0.0317(6) Uani 1 1 d . . . . .
C19 C 0.42443(18) 0.26126(11) 0.18373(17) 0.0304(6) Uani 1 1 d . . . . .
H19 H 0.432073 0.229574 0.158635 0.037 Uiso 1 1 calc R U . . .
C10 C 0.6120(2) 0.47308(11) 0.38553(17) 0.0320(6) Uani 1 1 d . . . . .
H10 H 0.661792 0.488738 0.405541 0.038 Uiso 1 1 calc R U . . .
C2 C 0.71891(19) 0.44149(10) 0.12189(17) 0.0309(6) Uani 1 1 d . . . . .
C39 C 0.61324(19) 0.42328(11) 0.50648(17) 0.0324(6) Uani 1 1 d . . . . .
C4 C 0.8205(2) 0.45135(12) 0.22943(19) 0.0368(7) Uani 1 1 d . . . . .
C3 C 0.79546(19) 0.43117(11) 0.15908(18) 0.0341(6) Uani 1 1 d . . . . .
H3 H 0.832323 0.409496 0.135694 0.041 Uiso 1 1 calc R U . . .
C70 C 0.7038(2) 0.19102(11) 0.13583(18) 0.0353(7) Uani 1 1 d . . . . .
H70A H 0.722277 0.212358 0.179750 0.042 Uiso 1 1 calc R U . . .
H70B H 0.644671 0.183438 0.137761 0.042 Uiso 1 1 calc R U . . .
C18 C 0.41592(19) 0.25994(11) 0.25948(17) 0.0305(6) Uani 1 1 d . . . . .
C68 C 0.71614(19) 0.22151(10) 0.06385(18) 0.0317(6) Uani 1 1 d . . . . .
C8 C 0.6257(2) 0.52403(11) 0.26795(17) 0.0335(6) Uani 1 1 d . . . . .
H8A H 0.586779 0.542241 0.231606 0.040 Uiso 1 1 calc R U . . .
H8B H 0.654755 0.550216 0.300594 0.040 Uiso 1 1 calc R U . . .
C49 C 0.41623(18) 0.20905(11) 0.30306(16) 0.0314(6) Uani 1 1 d D . . . .
C71 C 0.6884(2) 0.18713(11) -0.00327(18) 0.0365(7) Uani 1 1 d . . . . .
H71A H 0.696979 0.205780 -0.049838 0.044 Uiso 1 1 calc R U . . .
H71B H 0.628993 0.179698 -0.003347 0.044 Uiso 1 1 calc R U . . .
O6 O 0.8156(2) 0.27770(12) 0.2814(3) 0.0842(11) Uani 1 1 d . . . . .
C17 C 0.40375(19) 0.30733(11) 0.29447(17) 0.0321(6) Uani 1 1 d . . . . .
H17 H 0.398868 0.307566 0.346527 0.039 Uiso 1 1 calc R U . . .
C69 C 0.8082(2) 0.23225(11) 0.06304(19) 0.0362(7) Uani 1 1 d . . . . .
H69A H 0.827297 0.253717 0.106651 0.043 Uiso 1 1 calc R U . . .
H69B H 0.817860 0.251837 0.017517 0.043 Uiso 1 1 calc R U . . .
C76 C 0.7365(2) 0.13596(12) -0.0007(2) 0.0417(8) Uani 1 1 d . . . . .
H76 H 0.717530 0.114325 -0.044908 0.050 Uiso 1 1 calc R U . . .
C74 C 0.7524(2) 0.14011(11) 0.1384(2) 0.0400(8) Uani 1 1 d . . . . .
H74 H 0.743432 0.121009 0.185211 0.048 Uiso 1 1 calc R U . . .
C42 C 0.6156(2) 0.47140(12) 0.55697(18) 0.0388(7) Uani 1 1 d . . . . .
H42A H 0.646913 0.499212 0.534612 0.047 Uiso 1 1 calc R U . . .
H42B H 0.558967 0.484018 0.560531 0.047 Uiso 1 1 calc R U . . .
C40 C 0.5637(2) 0.38138(12) 0.54420(18) 0.0396(7) Uani 1 1 d . . . . .
H40A H 0.507058 0.393936 0.548187 0.048 Uiso 1 1 calc R U . . .
H40B H 0.560409 0.349722 0.513212 0.048 Uiso 1 1 calc R U . . .
C83 C 0.5576(2) 0.64815(14) 0.1358(2) 0.0428(8) Uani 1 1 d . . . . .
C72 C 0.8575(2) 0.18148(11) 0.0651(2) 0.0387(7) Uani 1 1 d . . . . .
H72 H 0.917238 0.189357 0.063874 0.046 Uiso 1 1 calc R U . . .
C41 C 0.7016(2) 0.40338(14) 0.5032(2) 0.0439(8) Uani 1 1 d . . . . .
H41A H 0.734623 0.430053 0.480234 0.053 Uiso 1 1 calc R U . . .
H41B H 0.700814 0.371997 0.471682 0.053 Uiso 1 1 calc R U . . .
C73 C 0.8439(2) 0.15213(12) 0.1370(2) 0.0421(8) Uani 1 1 d . . . . .
H73A H 0.875749 0.119532 0.139275 0.051 Uiso 1 1 calc R U . . .
H73B H 0.863084 0.173423 0.180763 0.051 Uiso 1 1 calc R U . . .
C77 C 0.8281(2) 0.14803(12) -0.0017(2) 0.0443(8) Uani 1 1 d . . . . .
H77A H 0.859787 0.115371 -0.000155 0.053 Uiso 1 1 calc R U . . .
H77B H 0.837512 0.166421 -0.048257 0.053 Uiso 1 1 calc R U . . .
C29 C 0.9042(2) 0.43986(14) 0.2711(2) 0.0459(8) Uani 1 1 d . . . . .
C47 C 0.6557(3) 0.45914(13) 0.6352(2) 0.0459(8) Uani 1 1 d . . . . .
H47 H 0.656846 0.490978 0.666694 0.055 Uiso 1 1 calc R U . . .
C75 C 0.7226(2) 0.10680(11) 0.0707(2) 0.0432(8) Uani 1 1 d . . . . .
H75A H 0.753042 0.073687 0.072347 0.052 Uiso 1 1 calc R U . . .
H75B H 0.663426 0.098983 0.071740 0.052 Uiso 1 1 calc R U . . .
C82 C 0.6423(2) 0.63178(13) 0.1231(2) 0.0429(8) Uani 1 1 d . . . . .
C43 C 0.6042(2) 0.36850(13) 0.6220(2) 0.0443(8) Uani 1 1 d . . . . .
H43 H 0.571440 0.341185 0.645011 0.053 Uiso 1 1 calc R U . . .
C84 C 0.5405(2) 0.69843(16) 0.1616(2) 0.0524(9) Uani 1 1 d . . . . .
H84 H 0.582863 0.723322 0.171398 0.063 Uiso 1 1 calc R U . . .
C87 C 0.4220(2) 0.62547(16) 0.1308(2) 0.0500(9) Uani 1 1 d . . . . .
H87 H 0.380417 0.600300 0.119466 0.060 Uiso 1 1 calc R U . . .
C78 C 0.7232(2) 0.57304(14) 0.0670(3) 0.0519(9) Uani 1 1 d . . . . .
H78 H 0.727571 0.544442 0.034583 0.062 Uiso 1 1 calc R U . . .
C48 C 0.6064(3) 0.41699(14) 0.6699(2) 0.0472(8) Uani 1 1 d . . . . .
H48A H 0.631758 0.408931 0.720545 0.057 Uiso 1 1 calc R U . . .
H48B H 0.549680 0.429307 0.674250 0.057 Uiso 1 1 calc R U . . .
C58 C 0.4104(8) 0.0957(4) 0.3001(7) 0.037(2) Uani 0.622(5) 1 d D . P A 1
H58A H 0.407604 0.089386 0.245782 0.045 Uiso 0.622(5) 1 calc R U P A 1
H58B H 0.409146 0.061910 0.325618 0.045 Uiso 0.622(5) 1 calc R U P A 1
C46 C 0.7431(3) 0.43996(15) 0.6293(2) 0.0519(9) Uani 1 1 d . . . . .
H46A H 0.769802 0.432645 0.679702 0.062 Uiso 1 1 calc R U . . .
H46B H 0.775265 0.467059 0.606384 0.062 Uiso 1 1 calc R U . . .
O7 O 0.6661(3) 0.23218(19) 0.7421(3) 0.1129(16) Uani 1 1 d . . . . .
N4 N 0.6553(2) 0.19838(16) 0.6260(2) 0.0692(11) Uani 1 1 d . . . . .
C93 C 0.6966(3) 0.20984(17) 0.6920(3) 0.0575(10) Uani 1 1 d . . . . .
H93 H 0.752619 0.199927 0.699920 0.069 Uiso 1 1 calc R U . . .
C45 C 0.7415(2) 0.39054(15) 0.5818(2) 0.0487(9) Uani 1 1 d . . . . .
H45 H 0.798754 0.377725 0.578625 0.058 Uiso 1 1 calc R U . . .
C88 C 0.6282(3) 0.34838(16) 0.2586(2) 0.0562(10) Uani 1 1 d . . . . .
H88A H 0.648948 0.366074 0.216107 0.084 Uiso 1 1 calc R U . . .
H88B H 0.614508 0.373998 0.295528 0.084 Uiso 1 1 calc R U . . .
H88C H 0.578864 0.328604 0.241581 0.084 Uiso 1 1 calc R U . . .
C44 C 0.6904(3) 0.34891(14) 0.6163(2) 0.0507(9) Uani 1 1 d . . . . .
H44A H 0.688720 0.317345 0.585137 0.061 Uiso 1 1 calc R U . . .
H44B H 0.716090 0.339880 0.666452 0.061 Uiso 1 1 calc R U . . .
C86 C 0.3992(3) 0.67424(17) 0.1576(2) 0.0569(10) Uani 1 1 d . . . . .
H86 H 0.343850 0.682039 0.165152 0.068 Uiso 1 1 calc R U . . .
C32 C 0.8919(3) 0.41698(17) 0.3487(2) 0.0572(10) Uani 1 1 d . . . . .
H32A H 0.860858 0.441745 0.377142 0.069 Uiso 1 1 calc R U . . .
H32B H 0.859860 0.384548 0.342726 0.069 Uiso 1 1 calc R U . . .
C63 C 0.4215(7) 0.1657(4) 0.4281(5) 0.039(2) Uani 0.622(5) 1 d D . P A 1
H63 H 0.424269 0.171727 0.483020 0.047 Uiso 0.622(5) 1 calc R U P A 1
C30 C 0.9541(3) 0.4004(2) 0.2306(3) 0.0680(12) Uani 1 1 d . . . . .
H30A H 0.962891 0.413636 0.180503 0.082 Uiso 1 1 calc R U . . .
H30B H 0.922856 0.367609 0.224367 0.082 Uiso 1 1 calc R U . . .
C81 C 0.7122(3) 0.65691(15) 0.1569(3) 0.0570(10) Uani 1 1 d . . . . .
H81 H 0.707323 0.686528 0.187307 0.068 Uiso 1 1 calc R U . . .
C90 C 0.7601(3) 0.30716(14) 0.2597(3) 0.0561(10) Uani 1 1 d . . . . .
H90 H 0.767184 0.327059 0.216536 0.067 Uiso 1 1 calc R U . . .
C65 C 0.3417(6) 0.1369(3) 0.4024(5) 0.0390(18) Uani 0.622(5) 1 d D . P A 1
H65A H 0.340233 0.103240 0.428517 0.047 Uiso 0.622(5) 1 calc R U P A 1
H65B H 0.293713 0.157497 0.414636 0.047 Uiso 0.622(5) 1 calc R U P A 1
C31 C 0.9543(3) 0.49013(17) 0.2825(3) 0.0594(11) Uani 1 1 d . . . . .
H31A H 0.963158 0.505237 0.233490 0.071 Uiso 1 1 calc R U . . .
H31B H 0.923147 0.515463 0.309957 0.071 Uiso 1 1 calc R U . . .
C79 C 0.7947(3) 0.59518(16) 0.1003(3) 0.0639(12) Uani 1 1 d . . . . .
H79 H 0.847167 0.581497 0.092752 0.077 Uiso 1 1 calc R U . . .
C61 C 0.4947(5) 0.1339(2) 0.4101(5) 0.0363(16) Uani 0.622(5) 1 d D . P A 1
H61A H 0.494889 0.100432 0.436821 0.044 Uiso 0.622(5) 1 calc R U P A 1
H61B H 0.546136 0.152448 0.426639 0.044 Uiso 0.622(5) 1 calc R U P A 1
C80 C 0.7864(3) 0.63773(16) 0.1448(3) 0.0724(15) Uani 1 1 d . . . . .
H80 H 0.834346 0.654041 0.167580 0.087 Uiso 1 1 calc R U . . .
C37 C 0.9763(3) 0.4059(2) 0.3918(3) 0.0721(14) Uani 1 1 d . . . . .
H37 H 0.967612 0.391299 0.441794 0.087 Uiso 1 1 calc R U . . .
C85 C 0.4605(3) 0.70966(17) 0.1720(3) 0.0622(11) Uani 1 1 d . . . . .
H85 H 0.447384 0.742968 0.189668 0.075 Uiso 1 1 calc R U . . .
C35 C 1.0379(3) 0.4796(2) 0.3264(3) 0.0766(16) Uani 1 1 d . . . . .
H35 H 1.069445 0.512635 0.333677 0.092 Uiso 1 1 calc R U . . .
C36 C 1.0231(3) 0.4564(2) 0.4018(3) 0.0751(14) Uani 1 1 d . . . . .
H36A H 1.076501 0.450149 0.430954 0.090 Uiso 1 1 calc R U . . .
H36B H 0.991474 0.481063 0.429845 0.090 Uiso 1 1 calc R U . . .
C60 C 0.4901(4) 0.1243(2) 0.3257(4) 0.0363(14) Uani 0.622(5) 1 d D . P A 1
H60 H 0.538259 0.103055 0.313687 0.044 Uiso 0.622(5) 1 calc R U P A 1
C56 C 0.3378(4) 0.1280(2) 0.3180(4) 0.0383(14) Uani 0.622(5) 1 d D . P A 1
H56 H 0.285958 0.109221 0.301262 0.046 Uiso 0.622(5) 1 calc R U P A 1
C89 C 0.6734(4) 0.28567(18) 0.3569(3) 0.0809(16) Uani 1 1 d . . . . .
H89A H 0.644723 0.308184 0.389696 0.121 Uiso 1 1 calc R U . . .
H89B H 0.725119 0.273842 0.383076 0.121 Uiso 1 1 calc R U . . .
H89C H 0.638779 0.255724 0.342454 0.121 Uiso 1 1 calc R U . . .
C34 C 1.0855(3) 0.4414(3) 0.2842(4) 0.098(2) Uani 1 1 d . . . . .
H34A H 1.139740 0.435045 0.311703 0.118 Uiso 1 1 calc R U . . .
H34B H 1.094664 0.455818 0.234760 0.118 Uiso 1 1 calc R U . . .
C33 C 1.0374(3) 0.3899(3) 0.2743(3) 0.0864(17) Uani 1 1 d . . . . .
H33 H 1.069322 0.364784 0.246189 0.104 Uiso 1 1 calc R U . . .
C54 C 0.4216(3) 0.21775(17) 0.3879(3) 0.0319(11) Uani 0.622(5) 1 d D . P A 1
H54A H 0.472545 0.236897 0.404129 0.038 Uiso 0.622(5) 1 calc R U P A 1
H54B H 0.374270 0.238728 0.400673 0.038 Uiso 0.622(5) 1 calc R U P A 1
C38 C 1.0232(3) 0.3674(2) 0.3496(4) 0.0844(17) Uani 1 1 d . . . . .
H38A H 0.991555 0.334798 0.342918 0.101 Uiso 1 1 calc R U . . .
H38B H 1.076467 0.359542 0.377871 0.101 Uiso 1 1 calc R U . . .
C91 C 0.5706(3) 0.2121(2) 0.6103(4) 0.093(2) Uani 1 1 d . . . . .
H91A H 0.565162 0.237935 0.570425 0.140 Uiso 1 1 calc R U . . .
H91B H 0.549828 0.226529 0.655219 0.140 Uiso 1 1 calc R U . . .
H91C H 0.538746 0.181253 0.594662 0.140 Uiso 1 1 calc R U . . .
C52 C 0.4918(3) 0.17666(17) 0.2858(3) 0.0338(11) Uani 0.622(5) 1 d D . P A 1
H52A H 0.490990 0.171139 0.231425 0.041 Uiso 0.622(5) 1 calc R U P A 1
H52B H 0.542886 0.195437 0.302813 0.041 Uiso 0.622(5) 1 calc R U P A 1
C50 C 0.3386(3) 0.18017(18) 0.2778(3) 0.0335(11) Uani 0.622(5) 1 d D . P A 1
H50A H 0.335631 0.174491 0.223335 0.040 Uiso 0.622(5) 1 calc R U P A 1
H50B H 0.290284 0.200833 0.288854 0.040 Uiso 0.622(5) 1 calc R U P A 1
C92 C 0.6972(4) 0.1742(4) 0.5690(4) 0.140(4) Uani 1 1 d . . . . .
H92A H 0.752007 0.163418 0.589669 0.210 Uiso 1 1 calc R U . . .
H92B H 0.702175 0.198820 0.528346 0.210 Uiso 1 1 calc R U . . .
H92C H 0.665999 0.143913 0.549994 0.210 Uiso 1 1 calc R U . . .
C53 C 0.4900(5) 0.2034(3) 0.3590(5) 0.0348(19) Uani 0.378(5) 1 d D . P A 2
H53A H 0.493191 0.233802 0.392451 0.042 Uiso 0.378(5) 1 calc R U P A 2
H53B H 0.540263 0.202981 0.332314 0.042 Uiso 0.378(5) 1 calc R U P A 2
C62 C 0.4875(8) 0.1544(4) 0.4057(7) 0.041(3) Uani 0.378(5) 1 d D . P A 2
H62 H 0.537426 0.152786 0.442029 0.049 Uiso 0.378(5) 1 calc R U P A 2
C59 C 0.4859(7) 0.1079(4) 0.3545(7) 0.042(2) Uani 0.378(5) 1 d D . P A 2
H59A H 0.486507 0.075763 0.384367 0.050 Uiso 0.378(5) 1 calc R U P A 2
H59B H 0.535382 0.108088 0.326778 0.050 Uiso 0.378(5) 1 calc R U P A 2
C57 C 0.4089(13) 0.1090(6) 0.2996(11) 0.039(4) Uani 0.378(5) 1 d D . P A 2
H57 H 0.408076 0.077959 0.266581 0.046 Uiso 0.378(5) 1 calc R U P A 2
C67 C 0.3319(7) 0.1096(4) 0.3415(6) 0.042(2) Uani 0.378(5) 1 d D . P A 2
H67A H 0.282469 0.111475 0.305615 0.050 Uiso 0.378(5) 1 calc R U P A 2
H67B H 0.328960 0.077277 0.370611 0.050 Uiso 0.378(5) 1 calc R U P A 2
C66 C 0.3340(8) 0.1553(4) 0.3930(7) 0.032(3) Uani 0.378(5) 1 d D . P A 2
H66 H 0.284037 0.155244 0.421028 0.038 Uiso 0.378(5) 1 calc R U P A 2
C64 C 0.4111(9) 0.1550(6) 0.4476(7) 0.037(3) Uani 0.378(5) 1 d D . P A 2
H64A H 0.411640 0.186019 0.479682 0.045 Uiso 0.378(5) 1 calc R U P A 2
H64B H 0.410677 0.124029 0.479892 0.045 Uiso 0.378(5) 1 calc R U P A 2
C55 C 0.3359(5) 0.2051(3) 0.3461(4) 0.0334(19) Uani 0.378(5) 1 d D . P A 2
H55A H 0.333176 0.235464 0.379125 0.040 Uiso 0.378(5) 1 calc R U P A 2
H55B H 0.286938 0.205878 0.309496 0.040 Uiso 0.378(5) 1 calc R U P A 2
C51 C 0.4112(6) 0.1585(3) 0.2521(5) 0.036(2) Uani 0.378(5) 1 d D . P A 2
H51A H 0.361204 0.160145 0.216834 0.043 Uiso 0.378(5) 1 calc R U P A 2
H51B H 0.459420 0.157323 0.222811 0.043 Uiso 0.378(5) 1 calc R U P A 2
H5 H 0.3889(12) 0.5020(14) 0.066(2) 0.043 Uiso 1 1 d D U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn01 Mn02 3.2150(9) 3_665 ?
Mn01 Mn02 3.1923(8) . ?
Mn01 O4 1.952(2) . ?
Mn01 O3 1.900(2) . ?
Mn01 O2 1.899(2) . ?
Mn01 O1 1.953(2) . ?
Mn01 O5 2.092(2) . ?
Mn02 Mn02 3.1553(10) 3_665 ?
Mn02 O4 2.201(2) 3_665 ?
Mn02 O1 2.211(2) . ?
Mn02 O5 2.102(2) . ?
Mn02 O5 2.148(2) 3_665 ?
Mn02 N2 2.272(3) . ?
Mn02 N1 2.175(3) . ?
O4 C28 1.354(3) . ?
O3 C21 1.357(3) . ?
O2 C14 1.352(4) . ?
O1 C7 1.357(4) . ?
O5 H5 0.898(10) . ?
N2 C83 1.319(4) . ?
N2 C87 1.337(5) . ?
C28 C27 1.401(4) . ?
C28 C23 1.414(4) . ?
N3 C88 1.440(5) . ?
N3 C90 1.340(5) . ?
N3 C89 1.430(6) . ?
C27 C1 1.521(4) . ?
C27 C26 1.395(4) . ?
C23 C24 1.397(4) . ?
C23 C22 1.516(4) . ?
N1 C82 1.348(5) . ?
N1 C78 1.336(5) . ?
C24 H24 0.9500 . ?
C24 C25 1.390(4) . ?
C25 C26 1.399(4) . ?
C25 C68 1.530(4) . ?
C11 C12 1.394(4) . ?
C11 C10 1.393(4) . ?
C11 C39 1.528(4) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.518(4) . ?
C21 C16 1.406(4) . ?
C21 C20 1.412(4) . ?
C16 C15 1.515(4) . ?
C16 C17 1.394(4) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C20 1.504(4) . ?
C6 C5 1.389(5) . ?
C6 C7 1.407(4) . ?
C6 C8 1.506(5) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C13 1.515(4) . ?
C14 C13 1.405(4) . ?
C14 C9 1.413(4) . ?
C26 H26 0.9500 . ?
C5 H5A 0.9500 . ?
C5 C4 1.395(5) . ?
C13 C12 1.394(4) . ?
C7 C2 1.407(4) . ?
C12 H12 0.9500 . ?
C20 C19 1.401(4) . ?
C9 C10 1.399(4) . ?
C9 C8 1.510(4) . ?
C19 H19 0.9500 . ?
C19 C18 1.387(4) . ?
C10 H10 0.9500 . ?
C2 C3 1.391(4) . ?
C39 C42 1.540(4) . ?
C39 C40 1.548(4) . ?
C39 C41 1.540(5) . ?
C4 C3 1.398(5) . ?
C4 C29 1.531(5) . ?
C3 H3 0.9500 . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C70 C68 1.548(4) . ?
C70 C74 1.536(4) . ?
C18 C49 1.533(4) . ?
C18 C17 1.401(4) . ?
C68 C71 1.537(4) . ?
C68 C69 1.532(4) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C49 C54 1.541(5) . ?
C49 C52 1.549(5) . ?
C49 C50 1.507(5) . ?
C49 C53 1.507(8) . ?
C49 C55 1.590(8) . ?
C49 C51 1.595(7) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C71 C76 1.538(4) . ?
O6 C90 1.222(5) . ?
C17 H17 0.9500 . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C69 C72 1.540(4) . ?
C76 H76 1.0000 . ?
C76 C77 1.532(5) . ?
C76 C75 1.528(5) . ?
C74 H74 1.0000 . ?
C74 C73 1.531(5) . ?
C74 C75 1.538(5) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 C47 1.533(5) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C40 C43 1.533(5) . ?
C83 C82 1.485(5) . ?
C83 C84 1.418(5) . ?
C72 H72 1.0000 . ?
C72 C73 1.537(5) . ?
C72 C77 1.524(5) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 C45 1.542(5) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C29 C32 1.549(5) . ?
C29 C30 1.534(6) . ?
C29 C31 1.540(5) . ?
C47 H47 1.0000 . ?
C47 C48 1.525(5) . ?
C47 C46 1.526(6) . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C82 C81 1.405(5) . ?
C43 H43 1.0000 . ?
C43 C48 1.522(5) . ?
C43 C44 1.511(6) . ?
C84 H84 0.9500 . ?
C84 C85 1.370(6) . ?
C87 H87 0.9500 . ?
C87 C86 1.413(6) . ?
C78 H78 0.9500 . ?
C78 C79 1.388(6) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C58 C60 1.533(14) . ?
C58 C56 1.510(13) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C46 C45 1.539(6) . ?
O7 C93 1.217(6) . ?
N4 C93 1.347(6) . ?
N4 C91 1.434(6) . ?
N4 C92 1.429(8) . ?
C93 H93 0.9500 . ?
C45 H45 1.0000 . ?
C45 C44 1.530(6) . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C86 H86 0.9500 . ?
C86 C85 1.366(6) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C37 1.547(6) . ?
C63 H63 1.0000 . ?
C63 C65 1.539(13) . ?
C63 C61 1.512(12) . ?
C63 C54 1.528(9) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C33 1.535(6) . ?
C81 H81 0.9500 . ?
C81 C80 1.348(6) . ?
C90 H90 0.9500 . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C65 C56 1.536(12) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C35 1.539(6) . ?
C79 H79 0.9500 . ?
C79 C80 1.375(6) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C61 C60 1.539(10) . ?
C80 H80 0.9500 . ?
C37 H37 1.0000 . ?
C37 C36 1.517(7) . ?
C37 C38 1.505(8) . ?
C85 H85 0.9500 . ?
C35 H35 1.0000 . ?
C35 C36 1.527(8) . ?
C35 C34 1.508(9) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C60 H60 1.0000 . ?
C60 C52 1.534(8) . ?
C56 H56 1.0000 . ?
C56 C50 1.532(7) . ?
C89 H89A 0.9800 . ?
C89 H89B 0.9800 . ?
C89 H89C 0.9800 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C33 1.549(9) . ?
C33 H33 1.0000 . ?
C33 C38 1.516(9) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C91 H91C 0.9800 . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C53 C62 1.525(12) . ?
C62 H62 1.0000 . ?
C62 C59 1.514(13) . ?
C62 C64 1.519(17) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C59 C57 1.529(19) . ?
C57 H57 1.0000 . ?
C57 C67 1.53(2) . ?
C57 C51 1.542(15) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C67 C66 1.501(15) . ?
C66 H66 1.0000 . ?
C66 C64 1.527(18) . ?
C66 C55 1.542(11) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C51 H51A 0.9900 . ?
C51 H51B 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
Mn02 Mn01 Mn02 59.003(18) . 3_665 ?
O4 Mn01 Mn02 88.63(6) . . ?
O4 Mn01 Mn02 42.19(6) . 3_665 ?
O4 Mn01 O1 87.64(9) . . ?
O4 Mn01 O5 83.49(8) . . ?
O3 Mn01 Mn02 140.29(6) . . ?
O3 Mn01 Mn02 95.59(7) . 3_665 ?
O3 Mn01 O4 90.21(9) . . ?
O3 Mn01 O1 176.03(8) . . ?
O3 Mn01 O5 99.91(9) . . ?
O2 Mn01 Mn02 140.26(6) . 3_665 ?
O2 Mn01 Mn02 91.90(6) . . ?
O2 Mn01 O4 176.84(9) . . ?
O2 Mn01 O3 91.37(9) . . ?
O2 Mn01 O1 90.62(9) . . ?
O2 Mn01 O5 98.93(8) . . ?
O1 Mn01 Mn02 85.05(7) . 3_665 ?
O1 Mn01 Mn02 43.02(6) . . ?
O1 Mn01 O5 83.16(9) . . ?
O5 Mn01 Mn02 40.56(6) . . ?
O5 Mn01 Mn02 41.33(6) . 3_665 ?
Mn01 Mn02 Mn01 120.997(18) . 3_665 ?
Mn02 Mn02 Mn01 60.86(2) 3_665 . ?
Mn02 Mn02 Mn01 60.14(2) 3_665 3_665 ?
O4 Mn02 Mn01 36.55(5) 3_665 3_665 ?
O4 Mn02 Mn01 136.97(6) 3_665 . ?
O4 Mn02 Mn02 85.47(6) 3_665 3_665 ?
O4 Mn02 O1 167.52(7) 3_665 . ?
O4 Mn02 N2 83.95(9) 3_665 . ?
O1 Mn02 Mn01 37.06(6) . . ?
O1 Mn02 Mn01 131.86(6) . 3_665 ?
O1 Mn02 Mn02 82.67(6) . 3_665 ?
O1 Mn02 N2 107.91(9) . . ?
O5 Mn02 Mn01 40.05(5) 3_665 3_665 ?
O5 Mn02 Mn01 91.99(6) . 3_665 ?
O5 Mn02 Mn01 40.32(6) . . ?
O5 Mn02 Mn01 91.76(6) 3_665 . ?
O5 Mn02 Mn02 42.61(6) . 3_665 ?
O5 Mn02 Mn02 41.51(6) 3_665 3_665 ?
O5 Mn02 O4 76.57(8) 3_665 3_665 ?
O5 Mn02 O4 96.82(8) . 3_665 ?
O5 Mn02 O1 91.88(8) 3_665 . ?
O5 Mn02 O1 77.00(8) . . ?
O5 Mn02 O5 84.12(10) . 3_665 ?
O5 Mn02 N2 103.22(10) . . ?
O5 Mn02 N2 159.93(9) 3_665 . ?
O5 Mn02 N1 104.44(11) 3_665 . ?
O5 Mn02 N1 162.04(10) . . ?
N2 Mn02 Mn01 105.98(7) . . ?
N2 Mn02 Mn01 120.23(7) . 3_665 ?
N2 Mn02 Mn02 142.33(8) . 3_665 ?
N1 Mn02 Mn01 122.53(8) . . ?
N1 Mn02 Mn01 104.76(9) . 3_665 ?
N1 Mn02 Mn02 143.47(9) . 3_665 ?
N1 Mn02 O4 100.50(9) . 3_665 ?
N1 Mn02 O1 86.84(9) . . ?
N1 Mn02 N2 74.13(11) . . ?
Mn01 O4 Mn02 101.26(8) . 3_665 ?
C28 O4 Mn01 122.06(17) . . ?
C28 O4 Mn02 136.48(18) . 3_665 ?
C21 O3 Mn01 121.88(18) . . ?
C14 O2 Mn01 120.23(17) . . ?
Mn01 O1 Mn02 99.92(9) . . ?
C7 O1 Mn01 123.29(17) . . ?
C7 O1 Mn02 136.77(18) . . ?
Mn01 O5 Mn02 98.62(8) . 3_665 ?
Mn01 O5 Mn02 99.12(9) . . ?
Mn01 O5 H5 104(2) . . ?
Mn02 O5 Mn02 95.88(10) . 3_665 ?
Mn02 O5 H5 126(2) . . ?
Mn02 O5 H5 127(2) 3_665 . ?
C83 N2 Mn02 114.2(3) . . ?
C83 N2 C87 119.0(3) . . ?
C87 N2 Mn02 124.1(2) . . ?
O4 C28 C27 120.7(2) . . ?
O4 C28 C23 119.7(3) . . ?
C27 C28 C23 119.6(2) . . ?
C90 N3 C88 119.8(3) . . ?
C90 N3 C89 121.7(4) . . ?
C89 N3 C88 118.5(4) . . ?
C28 C27 C1 120.9(2) . . ?
C26 C27 C28 119.4(3) . . ?
C26 C27 C1 119.7(3) . . ?
C28 C23 C22 121.1(2) . . ?
C24 C23 C28 118.7(3) . . ?
C24 C23 C22 120.0(2) . . ?
C82 N1 Mn02 116.9(2) . . ?
C78 N1 Mn02 123.3(3) . . ?
C78 N1 C82 118.7(3) . . ?
C23 C24 H24 118.5 . . ?
C25 C24 C23 122.9(3) . . ?
C25 C24 H24 118.5 . . ?
C24 C25 C26 117.0(3) . . ?
C24 C25 C68 119.9(2) . . ?
C26 C25 C68 123.1(3) . . ?
C12 C11 C39 122.9(3) . . ?
C10 C11 C12 116.9(3) . . ?
C10 C11 C39 120.2(3) . . ?
C27 C1 H1A 108.9 . . ?
C27 C1 H1B 108.9 . . ?
H1A C1 H1B 107.7 . . ?
C2 C1 C27 113.4(2) . . ?
C2 C1 H1A 108.9 . . ?
C2 C1 H1B 108.9 . . ?
O3 C21 C16 120.2(3) . . ?
O3 C21 C20 119.7(3) . . ?
C16 C21 C20 120.1(3) . . ?
C21 C16 C15 121.0(3) . . ?
C17 C16 C21 118.8(3) . . ?
C17 C16 C15 120.1(3) . . ?
C23 C22 H22A 109.7 . . ?
C23 C22 H22B 109.7 . . ?
H22A C22 H22B 108.2 . . ?
C20 C22 C23 109.8(2) . . ?
C20 C22 H22A 109.7 . . ?
C20 C22 H22B 109.7 . . ?
C5 C6 C7 118.8(3) . . ?
C5 C6 C8 120.7(3) . . ?
C7 C6 C8 120.4(3) . . ?
C16 C15 H15A 109.2 . . ?
C16 C15 H15B 109.2 . . ?
H15A C15 H15B 107.9 . . ?
C13 C15 C16 112.1(2) . . ?
C13 C15 H15A 109.2 . . ?
C13 C15 H15B 109.2 . . ?
O2 C14 C13 120.5(3) . . ?
O2 C14 C9 120.2(3) . . ?
C13 C14 C9 119.3(3) . . ?
C27 C26 C25 122.4(3) . . ?
C27 C26 H26 118.8 . . ?
C25 C26 H26 118.8 . . ?
C6 C5 H5A 118.5 . . ?
C6 C5 C4 123.0(3) . . ?
C4 C5 H5A 118.5 . . ?
C14 C13 C15 120.4(3) . . ?
C12 C13 C15 120.1(3) . . ?
C12 C13 C14 119.5(3) . . ?
O1 C7 C6 119.5(3) . . ?
O1 C7 C2 120.6(3) . . ?
C2 C7 C6 119.9(3) . . ?
C11 C12 C13 122.6(3) . . ?
C11 C12 H12 118.7 . . ?
C13 C12 H12 118.7 . . ?
C21 C20 C22 120.6(2) . . ?
C19 C20 C21 118.5(3) . . ?
C19 C20 C22 120.8(3) . . ?
C14 C9 C8 120.7(3) . . ?
C10 C9 C14 118.9(3) . . ?
C10 C9 C8 120.3(3) . . ?
C20 C19 H19 118.5 . . ?
C18 C19 C20 122.9(3) . . ?
C18 C19 H19 118.5 . . ?
C11 C10 C9 122.8(3) . . ?
C11 C10 H10 118.6 . . ?
C9 C10 H10 118.6 . . ?
C7 C2 C1 120.4(3) . . ?
C3 C2 C1 120.7(3) . . ?
C3 C2 C7 118.9(3) . . ?
C11 C39 C42 110.2(2) . . ?
C11 C39 C40 112.1(2) . . ?
C11 C39 C41 110.5(3) . . ?
C42 C39 C40 106.9(3) . . ?
C41 C39 C42 108.7(3) . . ?
C41 C39 C40 108.3(3) . . ?
C5 C4 C3 116.6(3) . . ?
C5 C4 C29 120.2(3) . . ?
C3 C4 C29 123.2(3) . . ?
C2 C3 C4 122.8(3) . . ?
C2 C3 H3 118.6 . . ?
C4 C3 H3 118.6 . . ?
H70A C70 H70B 108.1 . . ?
C68 C70 H70A 109.5 . . ?
C68 C70 H70B 109.5 . . ?
C74 C70 H70A 109.5 . . ?
C74 C70 H70B 109.5 . . ?
C74 C70 C68 110.8(3) . . ?
C19 C18 C49 122.1(3) . . ?
C19 C18 C17 117.0(3) . . ?
C17 C18 C49 120.9(3) . . ?
C25 C68 C70 110.4(2) . . ?
C25 C68 C71 109.6(2) . . ?
C25 C68 C69 112.2(2) . . ?
C71 C68 C70 108.3(2) . . ?
C69 C68 C70 107.7(3) . . ?
C69 C68 C71 108.5(3) . . ?
C6 C8 C9 109.4(2) . . ?
C6 C8 H8A 109.8 . . ?
C6 C8 H8B 109.8 . . ?
C9 C8 H8A 109.8 . . ?
C9 C8 H8B 109.8 . . ?
H8A C8 H8B 108.2 . . ?
C18 C49 C54 112.4(3) . . ?
C18 C49 C52 109.0(3) . . ?
C18 C49 C55 110.0(3) . . ?
C18 C49 C51 114.2(4) . . ?
C54 C49 C52 107.7(3) . . ?
C50 C49 C18 107.9(3) . . ?
C50 C49 C54 110.0(3) . . ?
C50 C49 C52 109.7(3) . . ?
C53 C49 C18 113.0(4) . . ?
C53 C49 C55 108.3(5) . . ?
C53 C49 C51 107.6(5) . . ?
C55 C49 C51 103.1(5) . . ?
C68 C71 H71A 109.4 . . ?
C68 C71 H71B 109.4 . . ?
C68 C71 C76 111.1(3) . . ?
H71A C71 H71B 108.0 . . ?
C76 C71 H71A 109.4 . . ?
C76 C71 H71B 109.4 . . ?
C16 C17 C18 122.7(3) . . ?
C16 C17 H17 118.7 . . ?
C18 C17 H17 118.7 . . ?
C68 C69 H69A 109.4 . . ?
C68 C69 H69B 109.4 . . ?
C68 C69 C72 111.0(2) . . ?
H69A C69 H69B 108.0 . . ?
C72 C69 H69A 109.4 . . ?
C72 C69 H69B 109.4 . . ?
C71 C76 H76 109.7 . . ?
C77 C76 C71 108.8(3) . . ?
C77 C76 H76 109.7 . . ?
C75 C76 C71 109.5(3) . . ?
C75 C76 H76 109.7 . . ?
C75 C76 C77 109.4(3) . . ?
C70 C74 H74 109.5 . . ?
C70 C74 C75 109.3(3) . . ?
C73 C74 C70 109.2(3) . . ?
C73 C74 H74 109.5 . . ?
C73 C74 C75 109.8(3) . . ?
C75 C74 H74 109.5 . . ?
C39 C42 H42A 109.4 . . ?
C39 C42 H42B 109.4 . . ?
H42A C42 H42B 108.0 . . ?
C47 C42 C39 111.3(3) . . ?
C47 C42 H42A 109.4 . . ?
C47 C42 H42B 109.4 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 108.1 . . ?
C43 C40 C39 110.8(3) . . ?
C43 C40 H40A 109.5 . . ?
C43 C40 H40B 109.5 . . ?
N2 C83 C82 115.9(3) . . ?
N2 C83 C84 122.3(3) . . ?
C84 C83 C82 121.8(3) . . ?
C69 C72 H72 109.7 . . ?
C73 C72 C69 108.9(3) . . ?
C73 C72 H72 109.7 . . ?
C77 C72 C69 109.8(3) . . ?
C77 C72 H72 109.7 . . ?
C77 C72 C73 109.1(3) . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
C39 C41 C45 110.8(3) . . ?
H41A C41 H41B 108.1 . . ?
C45 C41 H41A 109.5 . . ?
C45 C41 H41B 109.5 . . ?
C74 C73 C72 109.4(3) . . ?
C74 C73 H73A 109.8 . . ?
C74 C73 H73B 109.8 . . ?
C72 C73 H73A 109.8 . . ?
C72 C73 H73B 109.8 . . ?
H73A C73 H73B 108.2 . . ?
C76 C77 H77A 109.6 . . ?
C76 C77 H77B 109.6 . . ?
C72 C77 C76 110.2(3) . . ?
C72 C77 H77A 109.6 . . ?
C72 C77 H77B 109.6 . . ?
H77A C77 H77B 108.1 . . ?
C4 C29 C32 109.5(3) . . ?
C4 C29 C30 112.7(3) . . ?
C4 C29 C31 110.1(3) . . ?
C30 C29 C32 107.2(3) . . ?
C30 C29 C31 109.0(4) . . ?
C31 C29 C32 108.3(3) . . ?
C42 C47 H47 109.7 . . ?
C48 C47 C42 109.2(3) . . ?
C48 C47 H47 109.7 . . ?
C48 C47 C46 109.3(3) . . ?
C46 C47 C42 109.1(3) . . ?
C46 C47 H47 109.7 . . ?
C76 C75 C74 109.4(3) . . ?
C76 C75 H75A 109.8 . . ?
C76 C75 H75B 109.8 . . ?
C74 C75 H75A 109.8 . . ?
C74 C75 H75B 109.8 . . ?
H75A C75 H75B 108.2 . . ?
N1 C82 C83 116.1(3) . . ?
N1 C82 C81 121.5(4) . . ?
C81 C82 C83 122.3(3) . . ?
C40 C43 H43 109.3 . . ?
C48 C43 C40 109.1(3) . . ?
C48 C43 H43 109.3 . . ?
C44 C43 C40 109.8(3) . . ?
C44 C43 H43 109.3 . . ?
C44 C43 C48 110.0(3) . . ?
C83 C84 H84 121.3 . . ?
C85 C84 C83 117.3(4) . . ?
C85 C84 H84 121.3 . . ?
N2 C87 H87 118.6 . . ?
N2 C87 C86 122.7(4) . . ?
C86 C87 H87 118.6 . . ?
N1 C78 H78 118.7 . . ?
N1 C78 C79 122.7(4) . . ?
C79 C78 H78 118.7 . . ?
C47 C48 H48A 109.7 . . ?
C47 C48 H48B 109.7 . . ?
C43 C48 C47 109.9(3) . . ?
C43 C48 H48A 109.7 . . ?
C43 C48 H48B 109.7 . . ?
H48A C48 H48B 108.2 . . ?
H58A C58 H58B 108.2 . . ?
C60 C58 H58A 109.8 . . ?
C60 C58 H58B 109.8 . . ?
C56 C58 H58A 109.8 . . ?
C56 C58 H58B 109.8 . . ?
C56 C58 C60 109.4(8) . . ?
C47 C46 H46A 109.7 . . ?
C47 C46 H46B 109.7 . . ?
C47 C46 C45 109.9(3) . . ?
H46A C46 H46B 108.2 . . ?
C45 C46 H46A 109.7 . . ?
C45 C46 H46B 109.7 . . ?
C93 N4 C91 121.1(5) . . ?
C93 N4 C92 119.9(4) . . ?
C92 N4 C91 119.0(5) . . ?
O7 C93 N4 123.7(5) . . ?
O7 C93 H93 118.1 . . ?
N4 C93 H93 118.1 . . ?
C41 C45 H45 109.8 . . ?
C46 C45 C41 108.6(3) . . ?
C46 C45 H45 109.8 . . ?
C44 C45 C41 109.0(3) . . ?
C44 C45 C46 109.8(3) . . ?
C44 C45 H45 109.8 . . ?
N3 C88 H88A 109.5 . . ?
N3 C88 H88B 109.5 . . ?
N3 C88 H88C 109.5 . . ?
H88A C88 H88B 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
C43 C44 C45 109.9(3) . . ?
C43 C44 H44A 109.7 . . ?
C43 C44 H44B 109.7 . . ?
C45 C44 H44A 109.7 . . ?
C45 C44 H44B 109.7 . . ?
H44A C44 H44B 108.2 . . ?
C87 C86 H86 121.6 . . ?
C85 C86 C87 116.9(4) . . ?
C85 C86 H86 121.6 . . ?
C29 C32 H32A 109.7 . . ?
C29 C32 H32B 109.7 . . ?
H32A C32 H32B 108.2 . . ?
C37 C32 C29 109.9(4) . . ?
C37 C32 H32A 109.7 . . ?
C37 C32 H32B 109.7 . . ?
C65 C63 H63 109.4 . . ?
C61 C63 H63 109.4 . . ?
C61 C63 C65 109.8(8) . . ?
C61 C63 C54 110.0(7) . . ?
C54 C63 H63 109.4 . . ?
C54 C63 C65 108.8(7) . . ?
C29 C30 H30A 109.4 . . ?
C29 C30 H30B 109.4 . . ?
C29 C30 C33 111.0(4) . . ?
H30A C30 H30B 108.0 . . ?
C33 C30 H30A 109.4 . . ?
C33 C30 H30B 109.4 . . ?
C82 C81 H81 121.0 . . ?
C80 C81 C82 118.0(4) . . ?
C80 C81 H81 121.0 . . ?
N3 C90 H90 117.2 . . ?
O6 C90 N3 125.5(4) . . ?
O6 C90 H90 117.2 . . ?
C63 C65 H65A 109.9 . . ?
C63 C65 H65B 109.9 . . ?
H65A C65 H65B 108.3 . . ?
C56 C65 C63 109.1(7) . . ?
C56 C65 H65A 109.9 . . ?
C56 C65 H65B 109.9 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 108.1 . . ?
C35 C31 C29 110.9(4) . . ?
C35 C31 H31A 109.5 . . ?
C35 C31 H31B 109.5 . . ?
C78 C79 H79 121.4 . . ?
C80 C79 C78 117.3(4) . . ?
C80 C79 H79 121.4 . . ?
C63 C61 H61A 109.8 . . ?
C63 C61 H61B 109.8 . . ?
C63 C61 C60 109.4(7) . . ?
H61A C61 H61B 108.2 . . ?
C60 C61 H61A 109.8 . . ?
C60 C61 H61B 109.8 . . ?
C81 C80 C79 121.8(4) . . ?
C81 C80 H80 119.1 . . ?
C79 C80 H80 119.1 . . ?
C32 C37 H37 109.2 . . ?
C36 C37 C32 108.5(4) . . ?
C36 C37 H37 109.2 . . ?
C38 C37 C32 109.9(4) . . ?
C38 C37 H37 109.2 . . ?
C38 C37 C36 110.8(5) . . ?
C84 C85 H85 119.1 . . ?
C86 C85 C84 121.7(4) . . ?
C86 C85 H85 119.1 . . ?
C31 C35 H35 109.9 . . ?
C36 C35 C31 108.8(4) . . ?
C36 C35 H35 109.9 . . ?
C34 C35 C31 109.4(5) . . ?
C34 C35 H35 109.9 . . ?
C34 C35 C36 108.9(5) . . ?
C37 C36 C35 110.6(4) . . ?
C37 C36 H36A 109.5 . . ?
C37 C36 H36B 109.5 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 108.1 . . ?
C58 C60 C61 109.8(8) . . ?
C58 C60 H60 109.6 . . ?
C58 C60 C52 109.6(7) . . ?
C61 C60 H60 109.6 . . ?
C52 C60 C61 108.7(5) . . ?
C52 C60 H60 109.6 . . ?
C58 C56 C65 109.5(7) . . ?
C58 C56 H56 109.2 . . ?
C58 C56 C50 110.1(7) . . ?
C65 C56 H56 109.2 . . ?
C50 C56 C65 109.7(5) . . ?
C50 C56 H56 109.2 . . ?
N3 C89 H89A 109.5 . . ?
N3 C89 H89B 109.5 . . ?
N3 C89 H89C 109.5 . . ?
H89A C89 H89B 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
C35 C34 H34A 109.7 . . ?
C35 C34 H34B 109.7 . . ?
C35 C34 C33 110.0(4) . . ?
H34A C34 H34B 108.2 . . ?
C33 C34 H34A 109.7 . . ?
C33 C34 H34B 109.7 . . ?
C30 C33 C34 109.0(5) . . ?
C30 C33 H33 109.5 . . ?
C34 C33 H33 109.5 . . ?
C38 C33 C30 109.0(5) . . ?
C38 C33 C34 110.2(5) . . ?
C38 C33 H33 109.5 . . ?
C49 C54 H54A 109.7 . . ?
C49 C54 H54B 109.7 . . ?
C63 C54 C49 109.9(5) . . ?
C63 C54 H54A 109.7 . . ?
C63 C54 H54B 109.7 . . ?
H54A C54 H54B 108.2 . . ?
C37 C38 C33 109.1(4) . . ?
C37 C38 H38A 109.9 . . ?
C37 C38 H38B 109.9 . . ?
C33 C38 H38A 109.9 . . ?
C33 C38 H38B 109.9 . . ?
H38A C38 H38B 108.3 . . ?
N4 C91 H91A 109.5 . . ?
N4 C91 H91B 109.5 . . ?
N4 C91 H91C 109.5 . . ?
H91A C91 H91B 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
C49 C52 H52A 109.8 . . ?
C49 C52 H52B 109.8 . . ?
C60 C52 C49 109.5(4) . . ?
C60 C52 H52A 109.8 . . ?
C60 C52 H52B 109.8 . . ?
H52A C52 H52B 108.2 . . ?
C49 C50 C56 109.7(4) . . ?
C49 C50 H50A 109.7 . . ?
C49 C50 H50B 109.7 . . ?
C56 C50 H50A 109.7 . . ?
C56 C50 H50B 109.7 . . ?
H50A C50 H50B 108.2 . . ?
N4 C92 H92A 109.5 . . ?
N4 C92 H92B 109.5 . . ?
N4 C92 H92C 109.5 . . ?
H92A C92 H92B 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
C49 C53 H53A 109.0 . . ?
C49 C53 H53B 109.0 . . ?
C49 C53 C62 113.0(7) . . ?
H53A C53 H53B 107.8 . . ?
C62 C53 H53A 109.0 . . ?
C62 C53 H53B 109.0 . . ?
C53 C62 H62 109.5 . . ?
C59 C62 C53 108.8(9) . . ?
C59 C62 H62 109.5 . . ?
C59 C62 C64 110.0(12) . . ?
C64 C62 C53 109.4(10) . . ?
C64 C62 H62 109.5 . . ?
C62 C59 H59A 109.6 . . ?
C62 C59 H59B 109.6 . . ?
C62 C59 C57 110.3(10) . . ?
H59A C59 H59B 108.1 . . ?
C57 C59 H59A 109.6 . . ?
C57 C59 H59B 109.6 . . ?
C59 C57 H57 109.6 . . ?
C59 C57 C51 108.4(13) . . ?
C67 C57 C59 110.3(13) . . ?
C67 C57 H57 109.6 . . ?
C67 C57 C51 109.3(12) . . ?
C51 C57 H57 109.6 . . ?
C57 C67 H67A 109.7 . . ?
C57 C67 H67B 109.7 . . ?
H67A C67 H67B 108.2 . . ?
C66 C67 C57 109.9(11) . . ?
C66 C67 H67A 109.7 . . ?
C66 C67 H67B 109.7 . . ?
C67 C66 H66 109.8 . . ?
C67 C66 C64 111.4(11) . . ?
C67 C66 C55 108.6(9) . . ?
C64 C66 H66 109.8 . . ?
C64 C66 C55 107.6(10) . . ?
C55 C66 H66 109.8 . . ?
C62 C64 C66 110.3(11) . . ?
C62 C64 H64A 109.6 . . ?
C62 C64 H64B 109.6 . . ?
C66 C64 H64A 109.6 . . ?
C66 C64 H64B 109.6 . . ?
H64A C64 H64B 108.1 . . ?
C49 C55 H55A 109.1 . . ?
C49 C55 H55B 109.1 . . ?
C66 C55 C49 112.4(7) . . ?
C66 C55 H55A 109.1 . . ?
C66 C55 H55B 109.1 . . ?
H55A C55 H55B 107.9 . . ?
C49 C51 H51A 109.4 . . ?
C49 C51 H51B 109.4 . . ?
C57 C51 C49 111.2(9) . . ?
C57 C51 H51A 109.4 . . ?
C57 C51 H51B 109.4 . . ?
H51A C51 H51B 108.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Mn01 O4 C28 C27 -90.1(3) . . . . ?
Mn01 O4 C28 C23 90.9(3) . . . . ?
Mn01 O3 C21 C16 88.3(3) . . . . ?
Mn01 O3 C21 C20 -93.9(3) . . . . ?
Mn01 O2 C14 C13 -88.8(3) . . . . ?
Mn01 O2 C14 C9 92.6(3) . . . . ?
Mn01 O1 C7 C6 -91.2(3) . . . . ?
Mn01 O1 C7 C2 90.2(3) . . . . ?
Mn02 Mn01 O2 C14 -169.27(16) 3_665 . . . ?
Mn02 Mn01 O2 C14 -129.3(2) . . . . ?
Mn02 O4 C28 C27 83.8(3) 3_665 . . . ?
Mn02 O4 C28 C23 -95.2(3) 3_665 . . . ?
Mn02 O1 C7 C6 87.0(3) . . . . ?
Mn02 O1 C7 C2 -91.6(3) . . . . ?
Mn02 N2 C83 C82 -17.6(4) . . . . ?
Mn02 N2 C83 C84 161.7(3) . . . . ?
Mn02 N2 C87 C86 -161.0(3) . . . . ?
Mn02 N1 C82 C83 -9.5(4) . . . . ?
Mn02 N1 C82 C81 168.8(3) . . . . ?
Mn02 N1 C78 C79 -166.2(3) . . . . ?
O4 C28 C27 C1 2.1(4) . . . . ?
O4 C28 C27 C26 -178.8(3) . . . . ?
O4 C28 C23 C24 178.3(3) . . . . ?
O4 C28 C23 C22 -6.0(4) . . . . ?
O3 Mn01 O2 C14 90.3(2) . . . . ?
O3 C21 C16 C15 -3.8(4) . . . . ?
O3 C21 C16 C17 177.7(3) . . . . ?
O3 C21 C20 C22 6.9(4) . . . . ?
O3 C21 C20 C19 -175.8(3) . . . . ?
O2 C14 C13 C15 2.1(4) . . . . ?
O2 C14 C13 C12 -178.4(3) . . . . ?
O2 C14 C9 C10 176.9(3) . . . . ?
O2 C14 C9 C8 -5.7(4) . . . . ?
O1 Mn01 O2 C14 -86.3(2) . . . . ?
O1 C7 C2 C1 -3.0(4) . . . . ?
O1 C7 C2 C3 178.7(2) . . . . ?
O5 Mn01 O2 C14 -169.4(2) . . . . ?
N2 C83 C82 N1 18.5(5) . . . . ?
N2 C83 C82 C81 -159.8(4) . . . . ?
N2 C83 C84 C85 1.1(6) . . . . ?
N2 C87 C86 C85 1.1(6) . . . . ?
C28 C27 C1 C2 90.8(3) . . . . ?
C28 C27 C26 C25 0.5(5) . . . . ?
C28 C23 C24 C25 0.5(4) . . . . ?
C28 C23 C22 C20 -90.4(3) . . . . ?
C27 C28 C23 C24 -0.7(4) . . . . ?
C27 C28 C23 C22 174.9(3) . . . . ?
C27 C1 C2 C7 -89.0(3) . . . . ?
C27 C1 C2 C3 89.2(3) . . . . ?
C23 C28 C27 C1 -178.9(3) . . . . ?
C23 C28 C27 C26 0.2(4) . . . . ?
C23 C24 C25 C26 0.1(4) . . . . ?
C23 C24 C25 C68 -178.6(3) . . . . ?
C23 C22 C20 C21 89.6(3) . . . . ?
C23 C22 C20 C19 -87.6(3) . . . . ?
N1 C82 C81 C80 -1.3(6) . . . . ?
N1 C78 C79 C80 -2.4(7) . . . . ?
C24 C23 C22 C20 85.2(3) . . . . ?
C24 C25 C26 C27 -0.7(4) . . . . ?
C24 C25 C68 C70 -60.1(4) . . . . ?
C24 C25 C68 C71 59.1(4) . . . . ?
C24 C25 C68 C69 179.6(3) . . . . ?
C25 C68 C71 C76 -178.4(3) . . . . ?
C25 C68 C69 C72 -179.0(3) . . . . ?
C11 C39 C42 C47 -178.8(3) . . . . ?
C11 C39 C40 C43 179.6(3) . . . . ?
C11 C39 C41 C45 179.0(3) . . . . ?
C1 C27 C26 C25 179.6(3) . . . . ?
C1 C2 C3 C4 -178.8(3) . . . . ?
C21 C16 C15 C13 -89.5(3) . . . . ?
C21 C16 C17 C18 -1.6(5) . . . . ?
C21 C20 C19 C18 -2.4(5) . . . . ?
C16 C21 C20 C22 -175.2(3) . . . . ?
C16 C21 C20 C19 2.0(4) . . . . ?
C16 C15 C13 C14 91.7(3) . . . . ?
C16 C15 C13 C12 -87.8(3) . . . . ?
C22 C23 C24 C25 -175.1(3) . . . . ?
C22 C20 C19 C18 174.9(3) . . . . ?
C6 C5 C4 C3 1.4(4) . . . . ?
C6 C5 C4 C29 -178.2(3) . . . . ?
C6 C7 C2 C1 178.4(2) . . . . ?
C6 C7 C2 C3 0.1(4) . . . . ?
C15 C16 C17 C18 179.9(3) . . . . ?
C15 C13 C12 C11 -179.3(3) . . . . ?
C14 C13 C12 C11 1.2(4) . . . . ?
C14 C9 C10 C11 1.9(5) . . . . ?
C14 C9 C8 C6 -92.4(3) . . . . ?
C26 C27 C1 C2 -88.3(3) . . . . ?
C26 C25 C68 C70 121.2(3) . . . . ?
C26 C25 C68 C71 -119.5(3) . . . . ?
C26 C25 C68 C69 1.0(4) . . . . ?
C5 C6 C7 O1 -177.6(3) . . . . ?
C5 C6 C7 C2 1.0(4) . . . . ?
C5 C6 C8 C9 -86.2(3) . . . . ?
C5 C4 C3 C2 -0.2(4) . . . . ?
C5 C4 C29 C32 55.5(4) . . . . ?
C5 C4 C29 C30 174.6(3) . . . . ?
C5 C4 C29 C31 -63.4(4) . . . . ?
C13 C14 C9 C10 -1.7(4) . . . . ?
C13 C14 C9 C8 175.7(3) . . . . ?
C7 C6 C5 C4 -1.9(4) . . . . ?
C7 C6 C8 C9 89.3(3) . . . . ?
C7 C2 C3 C4 -0.5(4) . . . . ?
C12 C11 C10 C9 -0.5(4) . . . . ?
C12 C11 C39 C42 -116.4(3) . . . . ?
C12 C11 C39 C40 2.5(4) . . . . ?
C12 C11 C39 C41 123.5(3) . . . . ?
C20 C21 C16 C15 178.4(3) . . . . ?
C20 C21 C16 C17 -0.2(4) . . . . ?
C20 C19 C18 C49 178.4(3) . . . . ?
C20 C19 C18 C17 0.8(5) . . . . ?
C9 C14 C13 C15 -179.3(3) . . . . ?
C9 C14 C13 C12 0.2(4) . . . . ?
C19 C18 C49 C54 169.7(3) . . . . ?
C19 C18 C49 C52 50.2(4) . . . . ?
C19 C18 C49 C50 -68.8(4) . . . . ?
C19 C18 C49 C53 113.2(5) . . . . ?
C19 C18 C49 C55 -125.6(4) . . . . ?
C19 C18 C49 C51 -10.2(5) . . . . ?
C19 C18 C17 C16 1.3(5) . . . . ?
C10 C11 C12 C13 -1.0(4) . . . . ?
C10 C11 C39 C42 62.4(4) . . . . ?
C10 C11 C39 C40 -178.7(3) . . . . ?
C10 C11 C39 C41 -57.7(4) . . . . ?
C10 C9 C8 C6 84.9(3) . . . . ?
C39 C11 C12 C13 177.8(3) . . . . ?
C39 C11 C10 C9 -179.4(3) . . . . ?
C39 C42 C47 C48 -60.1(4) . . . . ?
C39 C42 C47 C46 59.3(4) . . . . ?
C39 C40 C43 C48 61.0(4) . . . . ?
C39 C40 C43 C44 -59.6(4) . . . . ?
C39 C41 C45 C46 -59.9(4) . . . . ?
C39 C41 C45 C44 59.7(4) . . . . ?
C4 C29 C32 C37 -179.3(4) . . . . ?
C4 C29 C30 C33 -179.9(4) . . . . ?
C4 C29 C31 C35 178.4(4) . . . . ?
C3 C4 C29 C32 -124.2(4) . . . . ?
C3 C4 C29 C30 -5.0(5) . . . . ?
C3 C4 C29 C31 116.9(4) . . . . ?
C70 C68 C71 C76 -57.9(4) . . . . ?
C70 C68 C69 C72 59.2(3) . . . . ?
C70 C74 C73 C72 -60.1(4) . . . . ?
C70 C74 C75 C76 60.2(4) . . . . ?
C18 C49 C54 C63 179.9(5) . . . . ?
C18 C49 C52 C60 -176.8(4) . . . . ?
C18 C49 C50 C56 178.0(4) . . . . ?
C18 C49 C53 C62 176.3(6) . . . . ?
C18 C49 C55 C66 -178.3(7) . . . . ?
C18 C49 C51 C57 -178.1(9) . . . . ?
C68 C25 C26 C27 178.0(3) . . . . ?
C68 C70 C74 C73 60.3(4) . . . . ?
C68 C70 C74 C75 -59.9(4) . . . . ?
C68 C71 C76 C77 -59.8(4) . . . . ?
C68 C71 C76 C75 59.7(4) . . . . ?
C68 C69 C72 C73 -60.6(4) . . . . ?
C68 C69 C72 C77 58.8(4) . . . . ?
C8 C6 C5 C4 173.8(3) . . . . ?
C8 C6 C7 O1 6.8(4) . . . . ?
C8 C6 C7 C2 -174.6(3) . . . . ?
C8 C9 C10 C11 -175.5(3) . . . . ?
C49 C18 C17 C16 -176.4(3) . . . . ?
C49 C53 C62 C59 60.8(11) . . . . ?
C49 C53 C62 C64 -59.4(12) . . . . ?
C71 C68 C69 C72 -57.8(3) . . . . ?
C71 C76 C77 C72 59.4(4) . . . . ?
C71 C76 C75 C74 -59.9(4) . . . . ?
C17 C16 C15 C13 89.0(3) . . . . ?
C17 C18 C49 C54 -12.8(4) . . . . ?
C17 C18 C49 C52 -132.2(3) . . . . ?
C17 C18 C49 C50 108.7(4) . . . . ?
C17 C18 C49 C53 -69.3(5) . . . . ?
C17 C18 C49 C55 51.9(5) . . . . ?
C17 C18 C49 C51 167.3(4) . . . . ?
C69 C68 C71 C76 58.8(3) . . . . ?
C69 C72 C73 C74 60.0(4) . . . . ?
C69 C72 C77 C76 -59.1(3) . . . . ?
C74 C70 C68 C25 178.1(3) . . . . ?
C74 C70 C68 C71 58.2(3) . . . . ?
C74 C70 C68 C69 -59.0(3) . . . . ?
C42 C39 C40 C43 -59.5(4) . . . . ?
C42 C39 C41 C45 58.0(4) . . . . ?
C42 C47 C48 C43 59.5(4) . . . . ?
C42 C47 C46 C45 -60.5(4) . . . . ?
C40 C39 C42 C47 59.1(4) . . . . ?
C40 C39 C41 C45 -57.8(4) . . . . ?
C40 C43 C48 C47 -60.1(4) . . . . ?
C40 C43 C44 C45 60.6(4) . . . . ?
C83 N2 C87 C86 -0.6(6) . . . . ?
C83 C82 C81 C80 176.9(4) . . . . ?
C83 C84 C85 C86 -0.5(7) . . . . ?
C41 C39 C42 C47 -57.6(4) . . . . ?
C41 C39 C40 C43 57.5(4) . . . . ?
C41 C45 C44 C43 -60.4(4) . . . . ?
C73 C74 C75 C76 -59.6(3) . . . . ?
C73 C72 C77 C76 60.2(3) . . . . ?
C77 C76 C75 C74 59.3(3) . . . . ?
C77 C72 C73 C74 -59.8(3) . . . . ?
C29 C4 C3 C2 179.4(3) . . . . ?
C29 C32 C37 C36 60.8(5) . . . . ?
C29 C32 C37 C38 -60.5(5) . . . . ?
C29 C30 C33 C34 -58.7(6) . . . . ?
C29 C30 C33 C38 61.6(6) . . . . ?
C29 C31 C35 C36 -59.1(6) . . . . ?
C29 C31 C35 C34 59.7(6) . . . . ?
C47 C46 C45 C41 60.8(4) . . . . ?
C47 C46 C45 C44 -58.3(4) . . . . ?
C75 C76 C77 C72 -60.2(3) . . . . ?
C75 C74 C73 C72 59.7(3) . . . . ?
C82 N1 C78 C79 1.8(6) . . . . ?
C82 C83 C84 C85 -179.6(4) . . . . ?
C82 C81 C80 C79 0.6(8) . . . . ?
C84 C83 C82 N1 -160.9(3) . . . . ?
C84 C83 C82 C81 20.8(6) . . . . ?
C87 N2 C83 C82 -179.9(3) . . . . ?
C87 N2 C83 C84 -0.5(5) . . . . ?
C87 C86 C85 C84 -0.5(7) . . . . ?
C78 N1 C82 C83 -178.2(3) . . . . ?
C78 N1 C82 C81 0.1(5) . . . . ?
C78 C79 C80 C81 1.1(8) . . . . ?
C48 C47 C46 C45 58.9(4) . . . . ?
C48 C43 C44 C45 -59.5(4) . . . . ?
C58 C60 C52 C49 58.5(7) . . . . ?
C58 C56 C50 C49 -60.6(8) . . . . ?
C46 C47 C48 C43 -59.8(4) . . . . ?
C46 C45 C44 C43 58.4(4) . . . . ?
C88 N3 C90 O6 -177.5(4) . . . . ?
C44 C43 C48 C47 60.4(4) . . . . ?
C32 C29 C30 C33 -59.4(5) . . . . ?
C32 C29 C31 C35 58.7(5) . . . . ?
C32 C37 C36 C35 -61.3(6) . . . . ?
C32 C37 C38 C33 61.1(6) . . . . ?
C63 C65 C56 C58 60.5(9) . . . . ?
C63 C65 C56 C50 -60.4(8) . . . . ?
C63 C61 C60 C58 -59.2(9) . . . . ?
C63 C61 C60 C52 60.7(7) . . . . ?
C30 C29 C32 C37 58.2(4) . . . . ?
C30 C29 C31 C35 -57.5(5) . . . . ?
C30 C33 C38 C37 -61.1(6) . . . . ?
C65 C63 C61 C60 59.5(8) . . . . ?
C65 C63 C54 C49 -59.7(8) . . . . ?
C65 C56 C50 C49 59.9(7) . . . . ?
C31 C29 C32 C37 -59.3(5) . . . . ?
C31 C29 C30 C33 57.5(5) . . . . ?
C31 C35 C36 C37 60.4(6) . . . . ?
C31 C35 C34 C33 -60.4(6) . . . . ?
C61 C63 C65 C56 -60.1(8) . . . . ?
C61 C63 C54 C49 60.5(8) . . . . ?
C61 C60 C52 C49 -61.5(6) . . . . ?
C35 C34 C33 C30 60.1(6) . . . . ?
C35 C34 C33 C38 -59.5(5) . . . . ?
C36 C37 C38 C33 -58.8(5) . . . . ?
C36 C35 C34 C33 58.4(5) . . . . ?
C60 C58 C56 C65 -60.5(10) . . . . ?
C60 C58 C56 C50 60.2(10) . . . . ?
C56 C58 C60 C61 59.8(10) . . . . ?
C56 C58 C60 C52 -59.6(10) . . . . ?
C89 N3 C90 O6 -0.1(7) . . . . ?
C34 C35 C36 C37 -58.7(5) . . . . ?
C34 C33 C38 C37 58.5(5) . . . . ?
C54 C49 C52 C60 60.9(5) . . . . ?
C54 C49 C50 C56 -59.0(5) . . . . ?
C54 C63 C65 C56 60.3(9) . . . . ?
C54 C63 C61 C60 -60.2(9) . . . . ?
C38 C37 C36 C35 59.5(5) . . . . ?
C91 N4 C93 O7 -0.1(8) . . . . ?
C52 C49 C54 C63 -59.9(6) . . . . ?
C52 C49 C50 C56 59.3(5) . . . . ?
C50 C49 C54 C63 59.6(6) . . . . ?
C50 C49 C52 C60 -58.9(5) . . . . ?
C92 N4 C93 O7 177.0(7) . . . . ?
C53 C49 C55 C66 -54.3(8) . . . . ?
C53 C49 C51 C57 55.5(11) . . . . ?
C53 C62 C59 C57 -61.5(14) . . . . ?
C53 C62 C64 C66 62.0(14) . . . . ?
C62 C59 C57 C67 -58.4(14) . . . . ?
C62 C59 C57 C51 61.2(15) . . . . ?
C59 C62 C64 C66 -57.4(13) . . . . ?
C59 C57 C67 C66 57.5(13) . . . . ?
C59 C57 C51 C49 -58.1(14) . . . . ?
C57 C67 C66 C64 -57.2(13) . . . . ?
C57 C67 C66 C55 61.0(13) . . . . ?
C67 C57 C51 C49 62.1(14) . . . . ?
C67 C66 C64 C62 57.5(14) . . . . ?
C67 C66 C55 C49 -62.9(11) . . . . ?
C64 C62 C59 C57 58.3(14) . . . . ?
C64 C66 C55 C49 57.7(11) . . . . ?
C55 C49 C53 C62 54.2(8) . . . . ?
C55 C49 C51 C57 -58.8(10) . . . . ?
C55 C66 C64 C62 -61.3(14) . . . . ?
C51 C49 C53 C62 -56.6(8) . . . . ?
C51 C49 C55 C66 59.5(8) . . . . ?
C51 C57 C67 C66 -61.5(15) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.079 0.370 0.538 120.3 4.3 ?
2 0.000 0.500 0.000 284.5 77.6 C3H7NO
3 0.079 0.630 0.462 120.3 4.3 ?
4 0.500 0.000 0.500 284.5 77.6 C3H7NO
5 0.421 0.130 0.038 120.3 4.3 ?
6 0.579 0.870 0.962 120.3 4.3 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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_kmv180-1
_database_code_depnum_ccdc_archive 'CCDC 2299404'
loop_
_audit_author_name
_audit_author_address
'Aida I. Samigullina'
;Zelinsky Institute of Organic Chemistry,Russian Academy of Sciences
Russia
;
_audit_update_record             
;
2023-11-15 deposited with the CCDC.	2023-11-20 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT420_kmv180-1            
;
PROBLEM: D-H Bond Without Acceptor  O6       --H6A      .     Please Check
RESPONSE: The crystal structure contains a removed volume that may contain solvate molecules with potential hydrogen bond acceptors for a given hydrogen atom.
;
_vrf_PLAT420_kmv180-1_2          
;
PROBLEM: D-H Bond Without Acceptor  O6       --H6B      .     Please Check
RESPONSE: The crystal structure contains a removed volume that may contain solvate molecules with potential hydrogen bond acceptors for a given hydrogen atom.
;
# Added during the CSD deposition process: Wednesday 15 November 2023 10:30 AM
# end Validation Reply Form

_audit_creation_date             2023-11-13
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.10.07 svn.r9718050b for OlexSys, GUI svn.r6410)
;
_shelx_SHELXL_version_number     2018/3
# end Validation Reply Form
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C140 H172 Mn4 N2 O14, C6 H14 N2 O2, H4 O2'
_chemical_formula_sum            'C146 H190 Mn4 N4 O18'
_chemical_formula_weight         2508.77
_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 0.0047 0.0021 '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 0.3687 0.8975 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0086 0.0042 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0148 0.0078 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   14.071(3)
_cell_length_b                   23.504(5)
_cell_length_c                   21.891(4)
_cell_angle_alpha                90
_cell_angle_beta                 96.28(3)
_cell_angle_gamma                90
_cell_volume                     7196(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5000
_cell_measurement_temperature    100.15
_cell_measurement_theta_max      27.823
_cell_measurement_theta_min      1.423
_shelx_estimated_absorpt_T_max   0.958
_shelx_estimated_absorpt_T_min   0.854
_exptl_absorpt_coefficient_mu    0.544
_exptl_absorpt_correction_T_max  0.656
_exptl_absorpt_correction_T_min  0.486
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'XDS (Kabsh, 2010)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            violet
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.158
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             2676
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1697
_diffrn_reflns_av_unetI/netI     0.1402
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            45690
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        27.823
_diffrn_reflns_theta_max         27.823
_diffrn_reflns_theta_min         1.423
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Rayonix SX165 CCD'
_diffrn_measurement_method       '/f scan'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.79312
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5636
_reflns_number_total             12198
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT n/a (Sheldrick, 2015)'
_refine_diff_density_max         2.117
_refine_diff_density_min         -0.597
_refine_diff_density_rms         0.096
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     694
_refine_ls_number_reflns         12198
_refine_ls_number_restraints     65
_refine_ls_R_factor_all          0.1987
_refine_ls_R_factor_gt           0.1091
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1783P)²+1.4832P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2776
_refine_ls_wR_factor_ref         0.3385
_refine_special_details          ?
_olex2_refinement_description    
;
1. Shared sites
{H31D, H31A}
{H32D, H32A}
2. Others
 Fixed Sof: C29(0.5) C31B(0.5) H31A(0.5) H31B(0.5) C30B(0.5) H30A(0.5)
 H30B(0.5) C32B(0.5) H32A(0.5) H32B(0.5) C31A(0.5) H31C(0.5) H31D(0.5)
 C32A(0.5) H32C(0.5) H32D(0.5) C30A(0.5) H30C(0.5) H30D(0.5) C59(0.5) C63B(0.5)
 H63B(0.5) C67B(0.5) H67B(0.5) C60B(0.5) H60A(0.5) H60B(0.5) C61B(0.5)
 H61A(0.5) H61B(0.5) C62B(0.5) H62A(0.5) H62B(0.5) C61A(0.5) H61C(0.5)
 H61D(0.5) C62A(0.5) H62C(0.5) H62D(0.5) C60A(0.5) H60C(0.5) H60D(0.5)
 C67A(0.5) H67A(0.5) C65B(0.5) H65B(0.5) C63A(0.5) H63A(0.5) C65A(0.5)
 H65A(0.5) C68A(0.5) H68A(0.5) H68B(0.5) C64A(0.5) H64A(0.5) H64B(0.5)
 C64B(0.5) H64C(0.5) H64D(0.5) C68B(0.5) H68C(0.5) H68D(0.5) C66B(0.5)
 H66A(0.5) H66B(0.5) C66A(0.5) H66C(0.5) H66D(0.5) C33A(0.5) H33A(0.5)
 C35A(0.5) H35A(0.5) C37B(0.5) H37B(0.5) C37A(0.5) H37A(0.5) C35B(0.5)
 H35B(0.5) C33B(0.5) H33B(0.5) C34B(0.5) H34A(0.5) H34B(0.5) C38B(0.5)
 H38A(0.5) H38B(0.5) C38A(0.5) H38C(0.5) H38D(0.5) C34A(0.5) H34C(0.5)
 H34D(0.5) C36B(0.5) H36A(0.5) H36B(0.5) C36A(0.5) H36C(0.5) H36D(0.5)
 Fixed Uiso: H5A(0.048) H3(0.049) H26(0.05) H6A(0.156) H6B(0.156) H24(0.049)
 H17(0.045) H22A(0.047) H22B(0.047) H8A(0.046) H8B(0.046) H19(0.046) H12(0.056)
 H15A(0.052) H15B(0.052) H1A(0.048) H1B(0.048) H10(0.053) H42A(0.063)
 H42B(0.063) H40A(0.07) H40B(0.07) H74A(0.093) H74B(0.093) H74C(0.093)
 H57(0.095) H73(0.085) H75A(0.097) H75B(0.097) H75C(0.097) H44A(0.105)
 H44B(0.105) H43(0.081) H45(0.096) H41A(0.083) H41B(0.083) H53(0.095)
 H47(0.078) H52A(0.095) H52B(0.095) H54A(0.095) H54B(0.095) H58A(0.095)
 H58B(0.095) H50A(0.095) H50B(0.095) H51A(0.095) H51B(0.095) H48A(0.087)
 H48B(0.087) H46A(0.101) H46B(0.101) H70(0.11) H72A(0.196) H72B(0.196)
 H72C(0.196) H55(0.095) H56A(0.095) H56B(0.095) H31A(0.063) H31B(0.063)
 H71A(0.204) H71B(0.204) H71C(0.204) H30A(0.063) H30B(0.063) H32A(0.063)
 H32B(0.063) H31C(0.063) H31D(0.063) H32C(0.063) H32D(0.063) H30C(0.063)
 H30D(0.063) H63B(0.05) H67B(0.05) H60A(0.05) H60B(0.05) H61A(0.05) H61B(0.05)
 H62A(0.05) H62B(0.05) H61C(0.05) H61D(0.05) H62C(0.05) H62D(0.05) H60C(0.05)
 H60D(0.05) H67A(0.05) H65B(0.05) H63A(0.05) H65A(0.05) H68A(0.05) H68B(0.05)
 H64A(0.05) H64B(0.05) H64C(0.05) H64D(0.05) H68C(0.05) H68D(0.05) H66A(0.05)
 H66B(0.05) H66C(0.05) H66D(0.05) H33A(0.063) H35A(0.063) H37B(0.063)
 H37A(0.063) H35B(0.063) H33B(0.063) H34A(0.063) H34B(0.063) H38A(0.063)
 H38B(0.063) H38C(0.063) H38D(0.063) H34C(0.063) H34D(0.063) H36A(0.063)
 H36B(0.063) H36C(0.063) H36D(0.063) H7A(0.136) H7B(0.136)
 Fixed X: H5A(0.713885) H3(0.466406) H26(0.271158) H6A(0.798834) H6B(0.736803)
 H24(0.112266) H17(0.43412) H22A(0.219722) H22B(0.142143) H8A(0.778396)
 H8B(0.702665) H19(0.193002) H12(0.630235) H15A(0.520083) H15B(0.534746)
 H1A(0.38895) H1B(0.408032) H10(0.791221) H42A(0.670408) H42B(0.743576)
 H40A(0.792493) H40B(0.70072) H74A(0.435558) H74B(0.492134) H74C(0.539331)
 H57(0.13313) H73(0.530403) H75A(0.300633) H75B(0.326311) H75C(0.3635)
 H44A(0.968338) H44B(0.954415) H43(0.820147) H45(1.009971) H41A(0.888161)
 H41B(0.907147) H53(0.407885) H47(0.77096) H52A(0.151974) H52B(0.237427)
 H54A(0.308942) H54B(0.372316) H58A(0.292727) H58B(0.25555) H50A(0.42527)
 H50B(0.396571) H51A(0.30051) H51B(0.191483) H48A(0.825981) H48B(0.720853)
 H46A(0.903939) H46B(0.937831) H70(0.639837) H72A(0.68121) H72B(0.77166)
 H72C(0.785096) H55(0.210615) H56A(0.094943) H56B(0.131663) H31A(0.70193)
 H31B(0.758512) H71A(0.865187) H71B(0.911009) H71C(0.859337) H30A(0.671709)
 H30B(0.56012) H32A(0.473904) H32B(0.531669) H31C(0.591044) H31D(0.700908)
 H32C(0.502387) H32D(0.47247) H30C(0.75081) H30D(0.671554) H63B(0.103094)
 H67B(0.036269) H60A(0.210996) H60B(0.147474) H61A(-0.012315) H61B(0.010773)
 H62A(0.084571) H62B(0.169959) H61C(0.129047) H61D(0.037389) H62C(0.043333)
 H62D(-0.011103) H60C(0.222317) H60D(0.191937) H67A(-0.10576) H65B(-0.122951)
 H63A(0.132963) H65A(-0.012757) H68A(-0.02057) H68B(0.044312) H64A(0.124669)
 H64B(0.028545) H64C(-0.072223) H64D(-0.022927) H68C(0.02056) H68D(0.130562)
 H66A(-0.103062) H66B(-0.089919) H66C(-0.10292) H66D(-0.118315) H33A(0.765615)
 H35A(0.681375) H37B(0.506796) H37A(0.482411) H35B(0.792233) H33B(0.65305)
 H34A(0.760138) H34B(0.795142) H38A(0.580549) H38B(0.504823) H38C(0.595936)
 H38D(0.63055) H34C(0.76079) H34D(0.796815) H36A(0.666825) H36B(0.646567)
 H36C(0.525556) H36D(0.592636) H7A(0.486023) H7B(0.493403)
 Fixed Y: H5A(0.425831) H3(0.486255) H26(0.503319) H6A(0.454132) H6B(0.423157)
 H24(0.408883) H17(0.252633) H22A(0.458502) H22B(0.414988) H8A(0.470206)
 H8B(0.498193) H19(0.319208) H12(0.266915) H15A(0.37883) H15B(0.311238)
 H1A(0.566578) H1B(0.57387) H10(0.365939) H42A(0.193767) H42B(0.198947)
 H40A(0.288922) H40B(0.248511) H74A(0.147105) H74B(0.110212) H74C(0.166791)
 H57(0.158957) H73(0.243067) H75A(0.154671) H75B(0.184926) H75C(0.121786)
 H44A(0.179318) H44B(0.24705) H43(0.202114) H45(0.217399) H41A(0.262035)
 H41B(0.2978) H53(0.111371) H47(0.113358) H52A(0.236267) H52B(0.238115)
 H54A(0.055585) H54B(0.094111) H58A(0.14677) H58B(0.088015) H50A(0.185443)
 H50B(0.21172) H51A(0.181339) H51B(0.197479) H48A(0.115236) H48B(0.142311)
 H46A(0.158702) H46B(0.124591) H70(0.630349) H72A(0.728266) H72B(0.741012)
 H72C(0.735261) H55(0.089888) H56A(0.140646) H56B(0.084053) H31A(0.482658)
 H31B(0.433437) H71A(0.607802) H71B(0.663462) H71C(0.667572) H30A(0.3486)
 H30B(0.34135) H32A(0.417289) H32B(0.472193) H31C(0.489631) H31D(0.480908)
 H32C(0.360614) H32D(0.417969) H30C(0.391874) H30D(0.345173) H63B(0.453799)
 H67B(0.308414) H60A(0.445423) H60B(0.50166) H61A(0.44561) H61B(0.501709)
 H62A(0.356583) H62B(0.35775) H61C(0.520338) H61D(0.516298) H62C(0.368506)
 H62D(0.426895) H60C(0.429456) H60D(0.37038) H67A(0.370239) H65B(0.453418)
 H63A(0.371997) H65A(0.520056) H68A(0.345858) H68B(0.326087) H64A(0.472243)
 H64B(0.443534) H64C(0.456213) H64D(0.508361) H68C(0.365567) H68D(0.358269)
 H66A(0.364035) H66B(0.357232) H66C(0.472304) H66D(0.44521) H33A(0.314447)
 H35A(0.461262) H37B(0.408018) H37A(0.343081) H35B(0.429474) H33B(0.281497)
 H34A(0.330485) H34B(0.343808) H38A(0.315314) H38B(0.321676) H38C(0.284274)
 H38D(0.293647) H34C(0.37262) H34D(0.410647) H36A(0.394901) H36B(0.458385)
 H36C(0.429566) H36D(0.381775) H7A(0.667818) H7B(0.609758)
 Fixed Z: H5A(0.818558) H3(0.868685) H26(0.836267) H6A(0.52933) H6B(0.477301)
 H24(0.707197) H17(0.582769) H22A(0.580283) H22B(0.60153) H8A(0.727196)
 H8B(0.675611) H19(0.636599) H12(0.611414) H15A(0.520583) H15B(0.522097)
 H1A(0.809349) H1B(0.739007) H10(0.732349) H42A(0.683803) H42B(0.633013)
 H40A(0.795113) H40B(0.783399) H74A(0.19713) H74B(0.250796) H74C(0.226827)
 H57(0.729096) H73(0.287754) H75A(0.266369) H75B(0.331578) H75C(0.320634)
 H44A(0.814665) H44B(0.81469) H43(0.849238) H45(0.718349) H41A(0.651223)
 H41B(0.713502) H53(0.714406) H47(0.687926) H52A(0.662741) H52B(0.717246)
 H54A(0.651525) H54B(0.611618) H58A(0.769532) H58B(0.738666) H50A(0.642816)
 H50B(0.705845) H51A(0.550653) H51B(0.557535) H48A(0.793094) H48B(0.781929)
 H46A(0.650576) H46B(0.71253) H70(0.585752) H72A(0.579222) H72B(0.542955)
 H72C(0.616236) H55(0.56437) H56A(0.621098) H56B(0.656813) H31A(0.953337)
 H31B(0.922055) H71A(0.543488) H71B(0.576974) H71C(0.508262) H30A(0.877959)
 H30B(0.884482) H32A(0.937719) H32B(0.96439) H31C(0.96793) H31D(0.957786)
 H32C(0.903065) H32D(0.935432) H30C(0.905111) H30D(0.883552) H63B(0.981449)
 H67B(0.878837) H60A(0.905585) H60B(0.893452) H61A(0.767802) H61B(0.808254)
 H62A(0.792102) H62B(0.846488) H61C(0.866096) H61D(0.815681) H62C(0.784336)
 H62D(0.766663) H60C(0.896504) H60D(0.862867) H67A(0.831556) H65B(0.840118)
 H63A(0.962082) H65A(0.918599) H68A(0.929929) H68B(0.878271) H64A(0.966829)
 H64B(0.985104) H64C(0.948851) H64D(0.916357) H68C(0.971475) H68D(0.960025)
 H66A(0.893429) H66B(0.821934) H66C(0.837194) H66D(0.902189) H33A(0.977237)
 H35A(1.063584) H37B(1.047814) H37A(1.008942) H35B(1.032237) H33B(0.959902)
 H34A(1.039692) H34B(0.973962) H38A(1.047693) H38B(0.987908) H38C(0.964243)
 H38D(1.036008) H34C(1.065544) H34D(1.01204) H36A(1.088596) H36B(1.064389)
 H36C(1.051619) H36D(1.086022) H7A(0.649962) H7B(0.656872)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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 0.46610(10) 0.48593(5) 0.62225(5) 0.0436(4) Uani 1 1 d . . . . .
Mn2 Mn 0.61461(10) 0.50651(6) 0.52166(6) 0.0509(4) Uani 1 1 d . . . . .
O1 O 0.5378(4) 0.5313(2) 0.6837(2) 0.0446(14) Uani 1 1 d . . . . .
O3 O 0.3934(4) 0.4382(2) 0.5610(2) 0.0451(14) Uani 1 1 d . . . . .
O4 O 0.3503(4) 0.5117(2) 0.6484(2) 0.0448(13) Uani 1 1 d . . . . .
O2 O 0.5837(4) 0.4518(2) 0.5984(2) 0.0451(14) Uani 1 1 d . . . . .
O5 O 0.4803(5) 0.5381(3) 0.5478(3) 0.0502(15) Uani 1 1 d D . . . .
N73 N 0.4358(5) 0.1820(3) 0.2807(3) 0.0508(18) Uani 1 1 d . . . . .
O70 O 0.7130(8) 0.5689(4) 0.5664(4) 0.104(3) Uani 1 1 d . . . . .
C5 C 0.6568(6) 0.4472(3) 0.8095(4) 0.0398(18) Uani 1 1 d . . . . .
H5A H 0.713885 0.425831 0.818558 0.048 Uiso 1 1 calc R U . . .
C6 C 0.6416(6) 0.4740(3) 0.7534(4) 0.0398(19) Uani 1 1 d . . . . .
O73 O 0.4379(7) 0.2608(3) 0.3421(4) 0.089(3) Uani 1 1 d . . . . .
C4 C 0.5916(6) 0.4497(3) 0.8543(3) 0.0374(18) Uani 1 1 d . . . . .
C3 C 0.5113(6) 0.4828(3) 0.8395(4) 0.0409(18) Uani 1 1 d . . . . .
H3 H 0.466406 0.486255 0.868685 0.049 Uiso 1 1 calc R U . . .
C2 C 0.4931(6) 0.5111(3) 0.7842(4) 0.0401(18) Uani 1 1 d . . . . .
C18 C 0.3107(6) 0.2764(3) 0.6144(3) 0.0395(18) Uani 1 1 d . . . . .
C14 C 0.6269(6) 0.4046(3) 0.6238(3) 0.0403(19) Uani 1 1 d . . . . .
C11 C 0.7207(6) 0.3070(3) 0.6778(4) 0.043(2) Uani 1 1 d . . . . .
C26 C 0.2579(6) 0.4907(3) 0.7950(4) 0.0415(18) Uani 1 1 d . . . . .
H26 H 0.271158 0.503319 0.836267 0.050 Uiso 1 1 calc R U . . .
O6 O 0.7337(6) 0.4539(4) 0.5075(4) 0.104(3) Uani 1 1 d . . . . .
H6A H 0.798834 0.454132 0.529330 0.156 Uiso 1 1 d R U . . .
H6B H 0.736803 0.423157 0.477301 0.156 Uiso 1 1 d R U . . .
C24 C 0.1635(6) 0.4343(3) 0.7188(4) 0.0409(19) Uani 1 1 d . . . . .
H24 H 0.112266 0.408883 0.707197 0.049 Uiso 1 1 calc R U . . .
C28 C 0.2983(6) 0.4903(3) 0.6920(4) 0.0430(19) Uani 1 1 d . . . . .
C17 C 0.3949(6) 0.2847(3) 0.5886(3) 0.0377(18) Uani 1 1 d . . . . .
H17 H 0.434120 0.252633 0.582769 0.045 Uiso 1 1 calc R U . . .
C13 C 0.6022(6) 0.3512(3) 0.6010(3) 0.0408(19) Uani 1 1 d . . . . .
C7 C 0.5567(6) 0.5057(3) 0.7398(4) 0.0414(19) Uani 1 1 d . . . . .
C25 C 0.1786(6) 0.4540(3) 0.7792(4) 0.0391(18) Uani 1 1 d . . . . .
C23 C 0.2245(6) 0.4520(3) 0.6744(3) 0.0373(18) Uani 1 1 d . . . . .
C22 C 0.2091(6) 0.4282(3) 0.6102(3) 0.0389(18) Uani 1 1 d . . . . .
H22A H 0.219722 0.458502 0.580283 0.047 Uiso 1 1 calc R U . . .
H22B H 0.142143 0.414988 0.601530 0.047 Uiso 1 1 calc R U . . .
C8 C 0.7122(6) 0.4676(3) 0.7067(3) 0.0384(18) Uani 1 1 d . . . . .
H8A H 0.778396 0.470206 0.727196 0.046 Uiso 1 1 calc R U . . .
H8B H 0.702665 0.498193 0.675611 0.046 Uiso 1 1 calc R U . . .
C27 C 0.3158(6) 0.5083(3) 0.7521(3) 0.0393(18) Uani 1 1 d . . . . .
C19 C 0.2521(6) 0.3240(3) 0.6199(3) 0.0385(18) Uani 1 1 d . . . . .
H19 H 0.193002 0.319208 0.636599 0.046 Uiso 1 1 calc R U . . .
C12 C 0.6481(6) 0.3034(3) 0.6275(4) 0.047(2) Uani 1 1 d . . . . .
H12 H 0.630235 0.266915 0.611414 0.056 Uiso 1 1 calc R U . . .
C15 C 0.5214(6) 0.3447(3) 0.5472(4) 0.0431(19) Uani 1 1 d . . . . .
H15A H 0.520083 0.378830 0.520583 0.052 Uiso 1 1 calc R U . . .
H15B H 0.534746 0.311238 0.522097 0.052 Uiso 1 1 calc R U . . .
C1 C 0.4006(6) 0.5456(3) 0.7717(4) 0.0397(19) Uani 1 1 d . . . . .
H1A H 0.388950 0.566578 0.809349 0.048 Uiso 1 1 calc R U . . .
H1B H 0.408032 0.573870 0.739007 0.048 Uiso 1 1 calc R U . . .
C9 C 0.6958(6) 0.4094(3) 0.6760(4) 0.044(2) Uani 1 1 d . . . . .
C16 C 0.4243(6) 0.3375(3) 0.5709(3) 0.0420(19) Uani 1 1 d . . . . .
C39 C 0.7733(6) 0.2570(3) 0.7049(4) 0.0438(19) Uani 1 1 d . . . . .
C21 C 0.3667(6) 0.3852(3) 0.5779(4) 0.043(2) Uani 1 1 d . . . . .
C20 C 0.2780(6) 0.3776(3) 0.6018(3) 0.0385(18) Uani 1 1 d . . . . .
C29 C 0.6131(9) 0.4191(5) 0.9154(7) 0.0524(11) Uani 0.5 1 d D . P . .
C49 C 0.2825(6) 0.2162(3) 0.6340(4) 0.044(2) Uani 1 1 d . . . . .
C10 C 0.7419(6) 0.3615(3) 0.6994(4) 0.044(2) Uani 1 1 d . . . . .
H10 H 0.791221 0.365939 0.732349 0.053 Uiso 1 1 calc R U . . .
C42 C 0.7386(7) 0.1990(4) 0.6778(4) 0.052(2) Uani 1 1 d . . . . .
H42A H 0.670408 0.193767 0.683803 0.063 Uiso 1 1 calc R U . . .
H42B H 0.743576 0.198947 0.633013 0.063 Uiso 1 1 calc R U . . .
C40 C 0.7682(7) 0.2530(4) 0.7755(4) 0.058(2) Uani 1 1 d . . . . .
H40A H 0.792493 0.288922 0.795113 0.070 Uiso 1 1 calc R U . . .
H40B H 0.700720 0.248511 0.783399 0.070 Uiso 1 1 calc R U . . .
C74 C 0.4792(8) 0.1488(4) 0.2352(4) 0.062(3) Uani 1 1 d . . . . .
H74A H 0.435558 0.147105 0.197130 0.093 Uiso 1 1 calc R U . . .
H74B H 0.492134 0.110212 0.250796 0.093 Uiso 1 1 calc R U . . .
H74C H 0.539331 0.166791 0.226827 0.093 Uiso 1 1 calc R U . . .
C57 C 0.1839(9) 0.1573(4) 0.7005(6) 0.0790(11) Uani 1 1 d . . . . .
H57 H 0.133130 0.158957 0.729096 0.095 Uiso 1 1 calc R U . . .
C73 C 0.4731(8) 0.2303(5) 0.3026(5) 0.070(3) Uani 1 1 d . . . . .
H73 H 0.530403 0.243067 0.287754 0.085 Uiso 1 1 calc R U . . .
C75 C 0.3496(7) 0.1590(4) 0.3015(5) 0.065(3) Uani 1 1 d . . . . .
H75A H 0.300633 0.154671 0.266369 0.097 Uiso 1 1 calc R U . . .
H75B H 0.326311 0.184926 0.331578 0.097 Uiso 1 1 calc R U . . .
H75C H 0.363500 0.121786 0.320634 0.097 Uiso 1 1 calc R U . . .
C44 C 0.9302(9) 0.2111(4) 0.7951(6) 0.088(4) Uani 1 1 d . . . . .
H44A H 0.968338 0.179318 0.814665 0.105 Uiso 1 1 calc R U . . .
H44B H 0.954415 0.247050 0.814690 0.105 Uiso 1 1 calc R U . . .
C43 C 0.8265(8) 0.2034(4) 0.8042(5) 0.068(3) Uani 1 1 d . . . . .
H43 H 0.820147 0.202114 0.849238 0.081 Uiso 1 1 calc R U . . .
C45 C 0.9413(8) 0.2129(4) 0.7253(7) 0.080(4) Uani 1 1 d . . . . .
H45 H 1.009971 0.217399 0.718349 0.096 Uiso 1 1 calc R U . . .
C41 C 0.8817(7) 0.2614(4) 0.6958(6) 0.069(3) Uani 1 1 d . . . . .
H41A H 0.888161 0.262035 0.651223 0.083 Uiso 1 1 calc R U . . .
H41B H 0.907147 0.297800 0.713502 0.083 Uiso 1 1 calc R U . . .
C53 C 0.3497(9) 0.1288(5) 0.6915(6) 0.0790(11) Uani 1 1 d . . . . .
H53 H 0.407885 0.111371 0.714406 0.095 Uiso 1 1 calc R U . . .
C47 C 0.7959(8) 0.1498(4) 0.7071(5) 0.065(3) Uani 1 1 d . . . . .
H47 H 0.770960 0.113358 0.687926 0.078 Uiso 1 1 calc R U . . .
C52 C 0.2106(9) 0.2164(4) 0.6806(6) 0.0790(11) Uani 1 1 d . . . . .
H52A H 0.151974 0.236267 0.662741 0.095 Uiso 1 1 calc R U . . .
H52B H 0.237427 0.238115 0.717246 0.095 Uiso 1 1 calc R U . . .
N70 N 0.7657(9) 0.6614(5) 0.5726(6) 0.102(4) Uani 1 1 d . . . . .
C54 C 0.3196(9) 0.0951(5) 0.6381(5) 0.0790(11) Uani 1 1 d . . . . .
H54A H 0.308942 0.055585 0.651525 0.095 Uiso 1 1 calc R U . . .
H54B H 0.372316 0.094111 0.611618 0.095 Uiso 1 1 calc R U . . .
C58 C 0.2715(9) 0.1280(5) 0.7299(6) 0.0790(11) Uani 1 1 d . . . . .
H58A H 0.292727 0.146770 0.769532 0.095 Uiso 1 1 calc R U . . .
H58B H 0.255550 0.088015 0.738666 0.095 Uiso 1 1 calc R U . . .
C50 C 0.3736(9) 0.1879(4) 0.6699(6) 0.0790(11) Uani 1 1 d . . . . .
H50A H 0.425270 0.185443 0.642816 0.095 Uiso 1 1 calc R U . . .
H50B H 0.396571 0.211720 0.705845 0.095 Uiso 1 1 calc R U . . .
C51 C 0.2507(9) 0.1811(4) 0.5792(6) 0.0790(11) Uani 1 1 d . . . . .
H51A H 0.300510 0.181339 0.550653 0.095 Uiso 1 1 calc R U . . .
H51B H 0.191483 0.197479 0.557535 0.095 Uiso 1 1 calc R U . . .
C48 C 0.7884(9) 0.1477(4) 0.7745(5) 0.072(3) Uani 1 1 d . . . . .
H48A H 0.825981 0.115236 0.793094 0.087 Uiso 1 1 calc R U . . .
H48B H 0.720853 0.142311 0.781929 0.087 Uiso 1 1 calc R U . . .
C46 C 0.8997(9) 0.1574(5) 0.6954(6) 0.084(4) Uani 1 1 d . . . . .
H46A H 0.903939 0.158702 0.650576 0.101 Uiso 1 1 calc R U . . .
H46B H 0.937831 0.124591 0.712530 0.101 Uiso 1 1 calc R U . . .
C70 C 0.7011(11) 0.6194(6) 0.5755(6) 0.092(4) Uani 1 1 d . . . . .
H70 H 0.639837 0.630349 0.585752 0.110 Uiso 1 1 calc R U . . .
C72 C 0.7497(12) 0.7212(5) 0.5782(9) 0.131(6) Uani 1 1 d . . . . .
H72A H 0.681210 0.728266 0.579222 0.196 Uiso 1 1 calc R U . . .
H72B H 0.771660 0.741012 0.542955 0.196 Uiso 1 1 calc R U . . .
H72C H 0.785096 0.735261 0.616236 0.196 Uiso 1 1 calc R U . . .
C55 C 0.2304(9) 0.1153(5) 0.6001(6) 0.0790(11) Uani 1 1 d . . . . .
H55 H 0.210615 0.089888 0.564370 0.095 Uiso 1 1 calc R U . . .
C56 C 0.1514(9) 0.1222(5) 0.6438(5) 0.0790(11) Uani 1 1 d . . . . .
H56A H 0.094943 0.140646 0.621098 0.095 Uiso 1 1 calc R U . . .
H56B H 0.131663 0.084053 0.656813 0.095 Uiso 1 1 calc R U . . .
C31B C 0.7065(12) 0.4410(7) 0.9480(7) 0.0524(11) Uani 0.5 1 d D . P A 2
H31A H 0.701930 0.482658 0.953337 0.063 Uiso 0.5 1 calc R U P A 2
H31B H 0.758512 0.433437 0.922055 0.063 Uiso 0.5 1 calc R U P A 2
C71 C 0.8582(13) 0.6490(7) 0.5483(9) 0.136(6) Uani 1 1 d . . . . .
H71A H 0.865187 0.607802 0.543488 0.204 Uiso 1 1 calc R U . . .
H71B H 0.911009 0.663462 0.576974 0.204 Uiso 1 1 calc R U . . .
H71C H 0.859337 0.667572 0.508262 0.204 Uiso 1 1 calc R U . . .
C30B C 0.6214(15) 0.3559(6) 0.9052(7) 0.0524(11) Uani 0.5 1 d D . P A 2
H30A H 0.671709 0.348600 0.877959 0.063 Uiso 0.5 1 calc R U P A 2
H30B H 0.560120 0.341350 0.884482 0.063 Uiso 0.5 1 calc R U P A 2
C32B C 0.5364(12) 0.4307(7) 0.9577(6) 0.0524(11) Uani 0.5 1 d D . P A 2
H32A H 0.473904 0.417289 0.937719 0.063 Uiso 0.5 1 calc R U P A 2
H32B H 0.531669 0.472193 0.964390 0.063 Uiso 0.5 1 calc R U P A 2
C31A C 0.6422(15) 0.4608(6) 0.9668(6) 0.0524(11) Uani 0.5 1 d D . P A 1
H31C H 0.591044 0.489631 0.967930 0.063 Uiso 0.5 1 calc R U P A 1
H31D H 0.700908 0.480908 0.957786 0.063 Uiso 0.5 1 calc R U P A 1
C32A C 0.5243(12) 0.3896(7) 0.9343(7) 0.0524(11) Uani 0.5 1 d D . P A 1
H32C H 0.502387 0.360614 0.903065 0.063 Uiso 0.5 1 calc R U P A 1
H32D H 0.472470 0.417969 0.935432 0.063 Uiso 0.5 1 calc R U P A 1
C30A C 0.6913(13) 0.3737(7) 0.9157(7) 0.0524(11) Uani 0.5 1 d D . P A 1
H30C H 0.750810 0.391874 0.905111 0.063 Uiso 0.5 1 calc R U P A 1
H30D H 0.671554 0.345173 0.883552 0.063 Uiso 0.5 1 calc R U P A 1
C59 C 0.1114(9) 0.4384(4) 0.8274(6) 0.0415(9) Uani 0.5 1 d D . P . .
C63B C 0.0788(15) 0.4390(8) 0.9398(8) 0.0415(9) Uani 0.5 1 d D . P B 2
H63B H 0.103094 0.453799 0.981449 0.050 Uiso 0.5 1 calc R U P B 2
C67B C 0.0372(13) 0.3509(7) 0.8780(7) 0.0415(9) Uani 0.5 1 d D . P B 2
H67B H 0.036269 0.308414 0.878837 0.050 Uiso 0.5 1 calc R U P B 2
C60B C 0.1454(11) 0.4596(7) 0.8932(6) 0.0415(9) Uani 0.5 1 d D . P B 2
H60A H 0.210996 0.445423 0.905585 0.050 Uiso 0.5 1 calc R U P B 2
H60B H 0.147474 0.501660 0.893452 0.050 Uiso 0.5 1 calc R U P B 2
C61B C 0.0106(9) 0.4596(6) 0.8095(7) 0.0415(9) Uani 0.5 1 d D . P B 2
H61A H -0.012315 0.445610 0.767802 0.050 Uiso 0.5 1 calc R U P B 2
H61B H 0.010773 0.501709 0.808254 0.050 Uiso 0.5 1 calc R U P B 2
C62B C 0.1051(12) 0.3726(5) 0.8333(7) 0.0415(9) Uani 0.5 1 d D . P B 2
H62A H 0.084571 0.356583 0.792102 0.050 Uiso 0.5 1 calc R U P B 2
H62B H 0.169959 0.357750 0.846488 0.050 Uiso 0.5 1 calc R U P B 2
C61A C 0.0745(11) 0.4960(6) 0.8501(7) 0.0415(9) Uani 0.5 1 d D . P B 1
H61C H 0.129047 0.520338 0.866096 0.050 Uiso 0.5 1 calc R U P B 1
H61D H 0.037389 0.516298 0.815681 0.050 Uiso 0.5 1 calc R U P B 1
C62A C 0.0226(10) 0.4050(7) 0.8011(6) 0.0415(9) Uani 0.5 1 d D . P B 1
H62C H 0.043333 0.368506 0.784336 0.050 Uiso 0.5 1 calc R U P B 1
H62D H -0.011103 0.426895 0.766663 0.050 Uiso 0.5 1 calc R U P B 1
C60A C 0.1674(10) 0.4064(6) 0.8785(6) 0.0415(9) Uani 0.5 1 d D . P B 1
H60C H 0.222317 0.429456 0.896504 0.050 Uiso 0.5 1 calc R U P B 1
H60D H 0.191937 0.370380 0.862867 0.050 Uiso 0.5 1 calc R U P B 1
C67A C -0.0483(13) 0.3924(7) 0.8487(8) 0.0415(9) Uani 0.5 1 d D . P B 1
H67A H -0.105760 0.370239 0.831556 0.050 Uiso 0.5 1 calc R U P B 1
C65B C -0.0573(13) 0.4394(7) 0.8548(7) 0.0415(9) Uani 0.5 1 d D . P B 2
H65B H -0.122951 0.453418 0.840118 0.050 Uiso 0.5 1 calc R U P B 2
C63A C 0.0985(12) 0.3941(7) 0.9274(7) 0.0415(9) Uani 0.5 1 d D . P B 1
H63A H 0.132963 0.371997 0.962082 0.050 Uiso 0.5 1 calc R U P B 1
C65A C 0.0103(12) 0.4837(7) 0.9015(7) 0.0415(9) Uani 0.5 1 d D . P B 1
H65A H -0.012757 0.520056 0.918599 0.050 Uiso 0.5 1 calc R U P B 1
C68A C 0.0180(14) 0.3598(7) 0.8978(8) 0.0415(9) Uani 0.5 1 d . . P B 1
H68A H -0.020570 0.345858 0.929929 0.050 Uiso 0.5 1 calc R U P B 1
H68B H 0.044312 0.326087 0.878271 0.050 Uiso 0.5 1 calc R U P B 1
C64A C 0.0675(16) 0.4501(8) 0.9508(9) 0.0415(9) Uani 0.5 1 d . . P B 1
H64A H 0.124669 0.472243 0.966829 0.050 Uiso 0.5 1 calc R U P B 1
H64B H 0.028545 0.443534 0.985104 0.050 Uiso 0.5 1 calc R U P B 1
C64B C -0.0266(12) 0.4664(7) 0.9192(7) 0.0415(9) Uani 0.5 1 d . . P B 2
H64C H -0.072223 0.456213 0.948851 0.050 Uiso 0.5 1 calc R U P B 2
H64D H -0.022927 0.508361 0.916357 0.050 Uiso 0.5 1 calc R U P B 2
C68B C 0.0687(13) 0.3753(7) 0.9434(8) 0.0415(9) Uani 0.5 1 d . . P B 2
H68C H 0.020560 0.365567 0.971475 0.050 Uiso 0.5 1 calc R U P B 2
H68D H 0.130562 0.358269 0.960025 0.050 Uiso 0.5 1 calc R U P B 2
C66B C -0.0618(13) 0.3742(7) 0.8612(8) 0.0415(9) Uani 0.5 1 d . . P B 2
H66A H -0.103062 0.364035 0.893429 0.050 Uiso 0.5 1 calc R U P B 2
H66B H -0.089919 0.357232 0.821934 0.050 Uiso 0.5 1 calc R U P B 2
C66A C -0.0714(14) 0.4500(7) 0.8720(8) 0.0415(9) Uani 0.5 1 d . . P B 1
H66C H -0.102920 0.472304 0.837194 0.050 Uiso 0.5 1 calc R U P B 1
H66D H -0.118315 0.445210 0.902189 0.050 Uiso 0.5 1 calc R U P B 1
C33A C 0.7127(14) 0.3427(7) 0.9785(7) 0.0524(11) Uani 0.5 1 d D . P A 1
H33A H 0.765615 0.314447 0.977237 0.063 Uiso 0.5 1 calc R U P A 1
C35A C 0.6610(13) 0.4323(7) 1.0314(7) 0.0524(11) Uani 0.5 1 d D . P A 1
H35A H 0.681375 0.461262 1.063584 0.063 Uiso 0.5 1 calc R U P A 1
C37B C 0.5585(13) 0.4004(8) 1.0210(7) 0.0524(11) Uani 0.5 1 d D . P A 2
H37B H 0.506796 0.408018 1.047814 0.063 Uiso 0.5 1 calc R U P A 2
C37A C 0.5434(15) 0.3605(8) 0.9983(7) 0.0524(11) Uani 0.5 1 d D . P A 1
H37A H 0.482411 0.343081 1.008942 0.063 Uiso 0.5 1 calc R U P A 1
C35B C 0.7317(13) 0.4131(7) 1.0111(7) 0.0524(11) Uani 0.5 1 d D . P A 2
H35B H 0.792233 0.429474 1.032237 0.063 Uiso 0.5 1 calc R U P A 2
C33B C 0.6463(14) 0.3233(7) 0.9669(7) 0.0524(11) Uani 0.5 1 d D . P A 2
H33B H 0.653050 0.281497 0.959902 0.063 Uiso 0.5 1 calc R U P A 2
C34B C 0.7428(14) 0.3500(7) 1.0000(9) 0.0524(11) Uani 0.5 1 d D . P A 2
H34A H 0.760138 0.330485 1.039692 0.063 Uiso 0.5 1 calc R U P A 2
H34B H 0.795142 0.343808 0.973962 0.063 Uiso 0.5 1 calc R U P A 2
C38B C 0.5666(16) 0.3358(8) 1.0082(8) 0.0524(11) Uani 0.5 1 d . . P A 2
H38A H 0.580549 0.315314 1.047693 0.063 Uiso 0.5 1 calc R U P A 2
H38B H 0.504823 0.321676 0.987908 0.063 Uiso 0.5 1 calc R U P A 2
C38A C 0.6185(14) 0.3129(8) 0.9957(9) 0.0524(11) Uani 0.5 1 d D . P A 1
H38C H 0.595936 0.284274 0.964243 0.063 Uiso 0.5 1 calc R U P A 1
H38D H 0.630550 0.293647 1.036008 0.063 Uiso 0.5 1 calc R U P A 1
C34A C 0.7410(13) 0.3900(7) 1.0249(7) 0.0524(11) Uani 0.5 1 d D . P A 1
H34C H 0.760790 0.372620 1.065544 0.063 Uiso 0.5 1 calc R U P A 1
H34D H 0.796815 0.410647 1.012040 0.063 Uiso 0.5 1 calc R U P A 1
C36B C 0.6512(12) 0.4183(8) 1.0512(8) 0.0524(11) Uani 0.5 1 d D . P A 2
H36A H 0.666825 0.394901 1.088596 0.063 Uiso 0.5 1 calc R U P A 2
H36B H 0.646567 0.458385 1.064389 0.063 Uiso 0.5 1 calc R U P A 2
C36A C 0.5772(14) 0.4020(8) 1.0465(8) 0.0524(11) Uani 0.5 1 d D . P A 1
H36C H 0.525556 0.429566 1.051619 0.063 Uiso 0.5 1 calc R U P A 1
H36D H 0.592636 0.381775 1.086022 0.063 Uiso 0.5 1 calc R U P A 1
O7 O 0.4833(8) 0.6362(3) 0.6291(3) 0.091(3) Uani 1 1 d G . . . .
H7A H 0.486023 0.667818 0.649962 0.136 Uiso 1 1 d G U . . .
H7B H 0.493403 0.609758 0.656872 0.136 Uiso 1 1 d G U . . .
H5 H 0.493(10) 0.5735(19) 0.556(6) 0.13(6) Uiso 1 1 d D . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn1 Mn2 3.234(2) 3_666 ?
Mn1 Mn2 3.234(2) . ?
Mn1 O1 1.915(6) . ?
Mn1 O3 1.949(6) . ?
Mn1 O4 1.885(6) . ?
Mn1 O2 1.962(6) . ?
Mn1 O5 2.067(6) . ?
Mn2 O3 2.221(5) 3_666 ?
Mn2 O2 2.197(5) . ?
Mn2 O5 2.165(6) . ?
Mn2 O5 2.180(7) 3_666 ?
Mn2 O70 2.174(9) . ?
Mn2 O6 2.133(9) . ?
O1 C7 1.367(9) . ?
O3 C21 1.363(9) . ?
O4 C28 1.361(9) . ?
O2 C14 1.354(10) . ?
O5 H5 0.86(2) . ?
N73 C74 1.451(11) . ?
N73 C73 1.320(12) . ?
N73 C75 1.446(11) . ?
O70 C70 1.219(15) . ?
C5 H5A 0.9500 . ?
C5 C6 1.375(11) . ?
C5 C4 1.416(11) . ?
C6 C7 1.412(12) . ?
C6 C8 1.509(10) . ?
O73 C73 1.265(13) . ?
C4 C3 1.382(11) . ?
C4 C29 1.518(18) . ?
C3 H3 0.9500 . ?
C3 C2 1.380(11) . ?
C2 C7 1.398(11) . ?
C2 C1 1.533(11) . ?
C18 C17 1.381(11) . ?
C18 C19 1.403(11) . ?
C18 C49 1.542(10) . ?
C14 C13 1.380(11) . ?
C14 C9 1.420(12) . ?
C11 C12 1.421(12) . ?
C11 C39 1.479(11) . ?
C11 C10 1.386(11) . ?
C26 H26 0.9500 . ?
C26 C25 1.422(11) . ?
C26 C27 1.372(11) . ?
O6 H6A 0.9860 . ?
O6 H6B 0.9832 . ?
C24 H24 0.9500 . ?
C24 C25 1.395(11) . ?
C24 C23 1.428(11) . ?
C28 C23 1.396(11) . ?
C28 C27 1.378(11) . ?
C17 H17 0.9500 . ?
C17 C16 1.377(11) . ?
C13 C12 1.393(12) . ?
C13 C15 1.551(12) . ?
C25 C59 1.535(17) . ?
C23 C22 1.507(10) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C20 1.556(11) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.531(11) . ?
C27 C1 1.505(11) . ?
C19 H19 0.9500 . ?
C19 C20 1.384(10) . ?
C12 H12 0.9500 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.523(12) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C9 C10 1.370(11) . ?
C16 C21 1.403(12) . ?
C39 C42 1.545(12) . ?
C39 C40 1.556(12) . ?
C39 C41 1.563(13) . ?
C21 C20 1.417(12) . ?
C29 C31B 1.514(14) . ?
C29 C30B 1.510(14) . ?
C29 C32B 1.522(14) . ?
C29 C31A 1.515(14) . ?
C29 C32A 1.526(14) . ?
C29 C30A 1.533(14) . ?
C49 C52 1.514(14) . ?
C49 C50 1.576(14) . ?
C49 C51 1.482(14) . ?
C10 H10 0.9500 . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 C47 1.513(12) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C40 C43 1.523(13) . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C57 H57 1.0000 . ?
C57 C52 1.515(14) . ?
C57 C58 1.495(16) . ?
C57 C56 1.519(16) . ?
C73 H73 0.9500 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C44 C43 1.505(16) . ?
C44 C45 1.554(18) . ?
C43 H43 1.0000 . ?
C43 C48 1.531(14) . ?
C45 H45 1.0000 . ?
C45 C41 1.518(15) . ?
C45 C46 1.543(15) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C53 H53 1.0000 . ?
C53 C54 1.437(16) . ?
C53 C58 1.455(15) . ?
C53 C50 1.517(14) . ?
C47 H47 1.0000 . ?
C47 C48 1.491(15) . ?
C47 C46 1.522(16) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
N70 C70 1.348(16) . ?
N70 C72 1.431(16) . ?
N70 C71 1.49(2) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C54 C55 1.505(16) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C51 C55 1.646(14) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C70 H70 0.9500 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C55 H55 1.0000 . ?
C55 C56 1.552(16) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C31B H31A 0.9900 . ?
C31B H31B 0.9900 . ?
C31B C35B 1.535(14) . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C30B H30A 0.9900 . ?
C30B H30B 0.9900 . ?
C30B C33B 1.559(14) . ?
C32B H32A 0.9900 . ?
C32B H32B 0.9900 . ?
C32B C37B 1.557(14) . ?
C31A H31C 0.9900 . ?
C31A H31D 0.9900 . ?
C31A C35A 1.561(14) . ?
C32A H32C 0.9900 . ?
C32A H32D 0.9900 . ?
C32A C37A 1.557(14) . ?
C30A H30C 0.9900 . ?
C30A H30D 0.9900 . ?
C30A C33A 1.555(14) . ?
C59 C60B 1.550(13) . ?
C59 C61B 1.513(14) . ?
C59 C62B 1.556(13) . ?
C59 C61A 1.551(13) . ?
C59 C62A 1.533(14) . ?
C59 C60A 1.498(13) . ?
C63B H63B 1.0000 . ?
C63B C60B 1.537(15) . ?
C63B C64B 1.64(3) . ?
C63B C68B 1.51(2) . ?
C67B H67B 1.0000 . ?
C67B C62B 1.529(15) . ?
C67B C68B 1.56(2) . ?
C67B C66B 1.50(3) . ?
C60B H60A 0.9900 . ?
C60B H60B 0.9900 . ?
C61B H61A 0.9900 . ?
C61B H61B 0.9900 . ?
C61B C65B 1.527(15) . ?
C62B H62A 0.9900 . ?
C62B H62B 0.9900 . ?
C61A H61C 0.9900 . ?
C61A H61D 0.9900 . ?
C61A C65A 1.546(15) . ?
C62A H62C 0.9900 . ?
C62A H62D 0.9900 . ?
C62A C67A 1.546(14) . ?
C60A H60C 0.9900 . ?
C60A H60D 0.9900 . ?
C60A C63A 1.549(15) . ?
C67A H67A 1.0000 . ?
C67A C68A 1.55(3) . ?
C67A C66A 1.49(2) . ?
C65B H65B 1.0000 . ?
C65B C64B 1.56(2) . ?
C65B C66B 1.54(2) . ?
C63A H63A 1.0000 . ?
C63A C68A 1.48(3) . ?
C63A C64A 1.49(2) . ?
C65A H65A 1.0000 . ?
C65A C64A 1.50(3) . ?
C65A C66A 1.48(2) . ?
C68A H68A 0.9900 . ?
C68A H68B 0.9900 . ?
C64A H64A 0.9900 . ?
C64A H64B 0.9900 . ?
C64B H64C 0.9900 . ?
C64B H64D 0.9900 . ?
C68B H68C 0.9900 . ?
C68B H68D 0.9900 . ?
C66B H66A 0.9900 . ?
C66B H66B 0.9900 . ?
C66A H66C 0.9900 . ?
C66A H66D 0.9900 . ?
C33A H33A 1.0000 . ?
C33A C38A 1.58(2) . ?
C33A C34A 1.530(19) . ?
C35A H35A 1.0000 . ?
C35A C34A 1.520(19) . ?
C35A C36A 1.446(18) . ?
C37B H37B 1.0000 . ?
C37B C38B 1.55(3) . ?
C37B C36B 1.458(18) . ?
C37A H37A 1.0000 . ?
C37A C38A 1.54(3) . ?
C37A C36A 1.48(3) . ?
C35B H35B 1.0000 . ?
C35B C34B 1.514(19) . ?
C35B C36B 1.513(18) . ?
C33B H33B 1.0000 . ?
C33B C34B 1.60(2) . ?
C33B C38B 1.54(3) . ?
C34B H34A 0.9900 . ?
C34B H34B 0.9900 . ?
C38B H38A 0.9900 . ?
C38B H38B 0.9900 . ?
C38A H38C 0.9900 . ?
C38A H38D 0.9900 . ?
C34A H34C 0.9900 . ?
C34A H34D 0.9900 . ?
C36B H36A 0.9900 . ?
C36B H36B 0.9900 . ?
C36A H36C 0.9900 . ?
C36A H36D 0.9900 . ?
O7 H7A 0.8694 . ?
O7 H7B 0.8704 . ?

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
Mn2 Mn1 Mn2 60.84(5) . 3_666 ?
O1 Mn1 Mn2 93.72(17) . . ?
O1 Mn1 Mn2 139.04(16) . 3_666 ?
O1 Mn1 O3 178.7(2) . . ?
O1 Mn1 O2 91.2(2) . . ?
O1 Mn1 O5 97.7(2) . . ?
O3 Mn1 Mn2 86.99(17) . . ?
O3 Mn1 Mn2 42.29(15) . 3_666 ?
O3 Mn1 O2 88.6(2) . . ?
O3 Mn1 O5 83.6(2) . . ?
O4 Mn1 Mn2 93.17(17) . 3_666 ?
O4 Mn1 Mn2 143.46(17) . . ?
O4 Mn1 O1 90.8(2) . . ?
O4 Mn1 O3 89.3(2) . . ?
O4 Mn1 O2 174.3(2) . . ?
O4 Mn1 O5 102.2(2) . . ?
O2 Mn1 Mn2 88.83(16) . 3_666 ?
O2 Mn1 Mn2 41.65(15) . . ?
O2 Mn1 O5 82.9(2) . . ?
O5 Mn1 Mn2 41.31(18) . . ?
O5 Mn1 Mn2 41.72(18) . 3_666 ?
Mn1 Mn2 Mn1 119.16(5) . 3_666 ?
O3 Mn2 Mn1 131.57(16) 3_666 . ?
O3 Mn2 Mn1 36.19(14) 3_666 3_666 ?
O2 Mn2 Mn1 134.35(16) . 3_666 ?
O2 Mn2 Mn1 36.41(15) . . ?
O2 Mn2 O3 165.7(2) . 3_666 ?
O5 Mn2 Mn1 90.63(16) 3_666 . ?
O5 Mn2 Mn1 39.11(15) 3_666 3_666 ?
O5 Mn2 Mn1 39.06(15) . . ?
O5 Mn2 Mn1 90.88(17) . 3_666 ?
O5 Mn2 O3 92.7(2) . 3_666 ?
O5 Mn2 O3 74.9(2) 3_666 3_666 ?
O5 Mn2 O2 95.4(2) 3_666 . ?
O5 Mn2 O2 75.4(2) . . ?
O5 Mn2 O5 82.2(2) . 3_666 ?
O5 Mn2 O70 100.4(3) . . ?
O70 Mn2 Mn1 122.7(2) . 3_666 ?
O70 Mn2 Mn1 102.8(3) . . ?
O70 Mn2 O3 86.9(3) . 3_666 ?
O70 Mn2 O2 102.7(3) . . ?
O70 Mn2 O5 161.8(3) . 3_666 ?
O6 Mn2 Mn1 126.1(2) . . ?
O6 Mn2 Mn1 95.0(2) . 3_666 ?
O6 Mn2 O3 101.0(2) . 3_666 ?
O6 Mn2 O2 89.8(2) . . ?
O6 Mn2 O5 92.9(3) . 3_666 ?
O6 Mn2 O5 163.8(3) . . ?
O6 Mn2 O70 89.1(4) . . ?
C7 O1 Mn1 114.9(4) . . ?
Mn1 O3 Mn2 101.5(2) . 3_666 ?
C21 O3 Mn1 118.6(5) . . ?
C21 O3 Mn2 139.8(5) . 3_666 ?
C28 O4 Mn1 130.1(5) . . ?
Mn1 O2 Mn2 101.9(2) . . ?
C14 O2 Mn1 125.4(5) . . ?
C14 O2 Mn2 132.6(5) . . ?
Mn1 O5 Mn2 99.6(3) . . ?
Mn1 O5 Mn2 99.2(2) . 3_666 ?
Mn1 O5 H5 117(10) . . ?
Mn2 O5 Mn2 97.8(2) . 3_666 ?
Mn2 O5 H5 134(10) 3_666 . ?
Mn2 O5 H5 103(10) . . ?
C73 N73 C74 122.1(9) . . ?
C73 N73 C75 121.4(8) . . ?
C75 N73 C74 116.5(8) . . ?
C70 O70 Mn2 129.7(10) . . ?
C6 C5 H5A 118.3 . . ?
C6 C5 C4 123.4(8) . . ?
C4 C5 H5A 118.3 . . ?
C5 C6 C7 118.4(7) . . ?
C5 C6 C8 120.6(8) . . ?
C7 C6 C8 120.9(7) . . ?
C5 C4 C29 120.6(8) . . ?
C3 C4 C5 115.8(7) . . ?
C3 C4 C29 123.6(8) . . ?
C4 C3 H3 118.5 . . ?
C2 C3 C4 123.1(8) . . ?
C2 C3 H3 118.5 . . ?
C3 C2 C7 119.7(8) . . ?
C3 C2 C1 118.9(7) . . ?
C7 C2 C1 121.3(7) . . ?
C17 C18 C19 117.5(7) . . ?
C17 C18 C49 120.1(7) . . ?
C19 C18 C49 122.4(7) . . ?
O2 C14 C13 120.7(7) . . ?
O2 C14 C9 120.1(7) . . ?
C13 C14 C9 119.1(7) . . ?
C12 C11 C39 123.3(7) . . ?
C10 C11 C12 115.5(8) . . ?
C10 C11 C39 121.3(7) . . ?
C25 C26 H26 119.2 . . ?
C27 C26 H26 119.2 . . ?
C27 C26 C25 121.7(8) . . ?
Mn2 O6 H6A 129.0 . . ?
Mn2 O6 H6B 128.1 . . ?
H6A O6 H6B 102.9 . . ?
C25 C24 H24 119.7 . . ?
C25 C24 C23 120.6(8) . . ?
C23 C24 H24 119.7 . . ?
O4 C28 C23 119.0(7) . . ?
O4 C28 C27 120.2(7) . . ?
C27 C28 C23 120.7(7) . . ?
C18 C17 H17 118.7 . . ?
C16 C17 C18 122.7(8) . . ?
C16 C17 H17 118.7 . . ?
C14 C13 C12 119.7(8) . . ?
C14 C13 C15 119.9(7) . . ?
C12 C13 C15 120.3(7) . . ?
O1 C7 C6 120.0(7) . . ?
O1 C7 C2 120.6(8) . . ?
C2 C7 C6 119.5(7) . . ?
C26 C25 C59 120.3(7) . . ?
C24 C25 C26 117.7(7) . . ?
C24 C25 C59 122.0(8) . . ?
C24 C23 C22 119.4(7) . . ?
C28 C23 C24 118.9(7) . . ?
C28 C23 C22 121.6(7) . . ?
C23 C22 H22A 109.3 . . ?
C23 C22 H22B 109.3 . . ?
C23 C22 C20 111.5(6) . . ?
H22A C22 H22B 108.0 . . ?
C20 C22 H22A 109.3 . . ?
C20 C22 H22B 109.3 . . ?
C6 C8 H8A 110.1 . . ?
C6 C8 H8B 110.1 . . ?
C6 C8 C9 108.0(6) . . ?
H8A C8 H8B 108.4 . . ?
C9 C8 H8A 110.1 . . ?
C9 C8 H8B 110.1 . . ?
C26 C27 C28 120.3(8) . . ?
C26 C27 C1 119.5(7) . . ?
C28 C27 C1 120.2(7) . . ?
C18 C19 H19 119.1 . . ?
C20 C19 C18 121.8(8) . . ?
C20 C19 H19 119.1 . . ?
C11 C12 H12 118.8 . . ?
C13 C12 C11 122.4(8) . . ?
C13 C12 H12 118.8 . . ?
C13 C15 H15A 109.4 . . ?
C13 C15 H15B 109.4 . . ?
H15A C15 H15B 108.0 . . ?
C16 C15 C13 111.2(6) . . ?
C16 C15 H15A 109.4 . . ?
C16 C15 H15B 109.4 . . ?
C2 C1 H1A 109.2 . . ?
C2 C1 H1B 109.2 . . ?
C27 C1 C2 111.9(6) . . ?
C27 C1 H1A 109.2 . . ?
C27 C1 H1B 109.2 . . ?
H1A C1 H1B 107.9 . . ?
C14 C9 C8 118.8(7) . . ?
C10 C9 C14 119.3(7) . . ?
C10 C9 C8 121.8(8) . . ?
C17 C16 C15 120.3(7) . . ?
C17 C16 C21 119.7(8) . . ?
C21 C16 C15 119.9(7) . . ?
C11 C39 C42 115.1(7) . . ?
C11 C39 C40 111.7(7) . . ?
C11 C39 C41 110.3(7) . . ?
C42 C39 C40 106.4(7) . . ?
C42 C39 C41 106.3(7) . . ?
C40 C39 C41 106.4(7) . . ?
O3 C21 C16 121.4(8) . . ?
O3 C21 C20 119.7(7) . . ?
C16 C21 C20 118.9(7) . . ?
C19 C20 C22 118.4(7) . . ?
C19 C20 C21 119.4(7) . . ?
C21 C20 C22 122.2(7) . . ?
C4 C29 C32B 111.4(10) . . ?
C4 C29 C32A 111.3(10) . . ?
C4 C29 C30A 114.1(10) . . ?
C31B C29 C4 109.5(10) . . ?
C31B C29 C32B 106.8(13) . . ?
C30B C29 C4 110.3(10) . . ?
C30B C29 C31B 109.0(13) . . ?
C30B C29 C32B 109.6(13) . . ?
C31A C29 C4 111.1(10) . . ?
C31A C29 C32A 104.8(13) . . ?
C31A C29 C30A 108.2(13) . . ?
C32A C29 C30A 106.9(13) . . ?
C18 C49 C50 107.8(7) . . ?
C52 C49 C18 113.3(7) . . ?
C52 C49 C50 103.4(8) . . ?
C51 C49 C18 110.5(7) . . ?
C51 C49 C52 112.4(9) . . ?
C51 C49 C50 109.0(8) . . ?
C11 C10 H10 118.1 . . ?
C9 C10 C11 123.8(8) . . ?
C9 C10 H10 118.1 . . ?
C39 C42 H42A 109.1 . . ?
C39 C42 H42B 109.1 . . ?
H42A C42 H42B 107.9 . . ?
C47 C42 C39 112.3(8) . . ?
C47 C42 H42A 109.1 . . ?
C47 C42 H42B 109.1 . . ?
C39 C40 H40A 109.2 . . ?
C39 C40 H40B 109.2 . . ?
H40A C40 H40B 107.9 . . ?
C43 C40 C39 112.0(8) . . ?
C43 C40 H40A 109.2 . . ?
C43 C40 H40B 109.2 . . ?
N73 C74 H74A 109.5 . . ?
N73 C74 H74B 109.5 . . ?
N73 C74 H74C 109.5 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C52 C57 H57 111.2 . . ?
C52 C57 C56 108.9(10) . . ?
C58 C57 H57 111.2 . . ?
C58 C57 C52 109.1(10) . . ?
C58 C57 C56 105.1(10) . . ?
C56 C57 H57 111.2 . . ?
N73 C73 H73 117.7 . . ?
O73 C73 N73 124.5(10) . . ?
O73 C73 H73 117.7 . . ?
N73 C75 H75A 109.5 . . ?
N73 C75 H75B 109.5 . . ?
N73 C75 H75C 109.5 . . ?
H75A C75 H75B 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
H44A C44 H44B 108.2 . . ?
C43 C44 H44A 109.7 . . ?
C43 C44 H44B 109.7 . . ?
C43 C44 C45 109.7(9) . . ?
C45 C44 H44A 109.7 . . ?
C45 C44 H44B 109.7 . . ?
C40 C43 H43 109.1 . . ?
C40 C43 C48 109.4(9) . . ?
C44 C43 C40 109.8(8) . . ?
C44 C43 H43 109.1 . . ?
C44 C43 C48 110.3(9) . . ?
C48 C43 H43 109.1 . . ?
C44 C45 H45 110.7 . . ?
C41 C45 C44 109.1(9) . . ?
C41 C45 H45 110.7 . . ?
C41 C45 C46 106.8(10) . . ?
C46 C45 C44 108.7(9) . . ?
C46 C45 H45 110.7 . . ?
C39 C41 H41A 108.9 . . ?
C39 C41 H41B 108.9 . . ?
C45 C41 C39 113.4(8) . . ?
C45 C41 H41A 108.9 . . ?
C45 C41 H41B 108.9 . . ?
H41A C41 H41B 107.7 . . ?
C54 C53 H53 109.5 . . ?
C54 C53 C58 106.8(11) . . ?
C54 C53 C50 107.9(10) . . ?
C58 C53 H53 109.5 . . ?
C58 C53 C50 113.5(10) . . ?
C50 C53 H53 109.5 . . ?
C42 C47 H47 109.2 . . ?
C42 C47 C46 108.3(8) . . ?
C48 C47 C42 110.7(9) . . ?
C48 C47 H47 109.2 . . ?
C48 C47 C46 110.1(10) . . ?
C46 C47 H47 109.2 . . ?
C49 C52 C57 113.3(9) . . ?
C49 C52 H52A 108.9 . . ?
C49 C52 H52B 108.9 . . ?
C57 C52 H52A 108.9 . . ?
C57 C52 H52B 108.9 . . ?
H52A C52 H52B 107.7 . . ?
C70 N70 C72 127.0(14) . . ?
C70 N70 C71 119.6(13) . . ?
C72 N70 C71 112.0(12) . . ?
C53 C54 H54A 108.4 . . ?
C53 C54 H54B 108.4 . . ?
C53 C54 C55 115.4(11) . . ?
H54A C54 H54B 107.5 . . ?
C55 C54 H54A 108.4 . . ?
C55 C54 H54B 108.4 . . ?
C57 C58 H58A 109.1 . . ?
C57 C58 H58B 109.1 . . ?
C53 C58 C57 112.7(10) . . ?
C53 C58 H58A 109.1 . . ?
C53 C58 H58B 109.1 . . ?
H58A C58 H58B 107.8 . . ?
C49 C50 H50A 109.6 . . ?
C49 C50 H50B 109.6 . . ?
C53 C50 C49 110.3(9) . . ?
C53 C50 H50A 109.6 . . ?
C53 C50 H50B 109.6 . . ?
H50A C50 H50B 108.1 . . ?
C49 C51 H51A 109.6 . . ?
C49 C51 H51B 109.6 . . ?
C49 C51 C55 110.1(9) . . ?
H51A C51 H51B 108.1 . . ?
C55 C51 H51A 109.6 . . ?
C55 C51 H51B 109.6 . . ?
C43 C48 H48A 109.8 . . ?
C43 C48 H48B 109.8 . . ?
C47 C48 C43 109.4(9) . . ?
C47 C48 H48A 109.8 . . ?
C47 C48 H48B 109.8 . . ?
H48A C48 H48B 108.2 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C47 C46 C45 110.8(9) . . ?
C47 C46 H46A 109.5 . . ?
C47 C46 H46B 109.5 . . ?
H46A C46 H46B 108.1 . . ?
O70 C70 N70 126.9(15) . . ?
O70 C70 H70 116.6 . . ?
N70 C70 H70 116.6 . . ?
N70 C72 H72A 109.5 . . ?
N70 C72 H72B 109.5 . . ?
N70 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C54 C55 C51 107.0(9) . . ?
C54 C55 H55 112.8 . . ?
C54 C55 C56 107.6(10) . . ?
C51 C55 H55 112.8 . . ?
C56 C55 C51 103.3(9) . . ?
C56 C55 H55 112.8 . . ?
C57 C56 C55 112.9(10) . . ?
C57 C56 H56A 109.0 . . ?
C57 C56 H56B 109.0 . . ?
C55 C56 H56A 109.0 . . ?
C55 C56 H56B 109.0 . . ?
H56A C56 H56B 107.8 . . ?
C29 C31B H31A 109.1 . . ?
C29 C31B H31B 109.1 . . ?
C29 C31B C35B 112.6(13) . . ?
H31A C31B H31B 107.8 . . ?
C35B C31B H31A 109.1 . . ?
C35B C31B H31B 109.1 . . ?
N70 C71 H71A 109.5 . . ?
N70 C71 H71B 109.5 . . ?
N70 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C29 C30B H30A 109.3 . . ?
C29 C30B H30B 109.3 . . ?
C29 C30B C33B 111.7(13) . . ?
H30A C30B H30B 107.9 . . ?
C33B C30B H30A 109.3 . . ?
C33B C30B H30B 109.3 . . ?
C29 C32B H32A 109.2 . . ?
C29 C32B H32B 109.2 . . ?
C29 C32B C37B 112.0(14) . . ?
H32A C32B H32B 107.9 . . ?
C37B C32B H32A 109.2 . . ?
C37B C32B H32B 109.2 . . ?
C29 C31A H31C 108.9 . . ?
C29 C31A H31D 108.9 . . ?
C29 C31A C35A 113.6(13) . . ?
H31C C31A H31D 107.7 . . ?
C35A C31A H31C 108.9 . . ?
C35A C31A H31D 108.9 . . ?
C29 C32A H32C 109.2 . . ?
C29 C32A H32D 109.2 . . ?
C29 C32A C37A 112.2(14) . . ?
H32C C32A H32D 107.9 . . ?
C37A C32A H32C 109.2 . . ?
C37A C32A H32D 109.2 . . ?
C29 C30A H30C 108.8 . . ?
C29 C30A H30D 108.8 . . ?
C29 C30A C33A 113.6(13) . . ?
H30C C30A H30D 107.7 . . ?
C33A C30A H30C 108.8 . . ?
C33A C30A H30D 108.8 . . ?
C25 C59 C60B 114.3(9) . . ?
C25 C59 C62B 109.8(9) . . ?
C25 C59 C61A 105.4(9) . . ?
C60B C59 C62B 104.8(11) . . ?
C61B C59 C25 112.0(10) . . ?
C61B C59 C60B 108.7(11) . . ?
C61B C59 C62B 106.8(11) . . ?
C62A C59 C25 113.8(9) . . ?
C62A C59 C61A 106.2(11) . . ?
C60A C59 C25 108.6(10) . . ?
C60A C59 C61A 111.5(11) . . ?
C60A C59 C62A 111.3(12) . . ?
C60B C63B H63B 108.8 . . ?
C60B C63B C64B 107.1(15) . . ?
C64B C63B H63B 108.8 . . ?
C68B C63B H63B 108.8 . . ?
C68B C63B C60B 114.5(13) . . ?
C68B C63B C64B 108.6(15) . . ?
C62B C67B H67B 110.7 . . ?
C62B C67B C68B 109.3(14) . . ?
C68B C67B H67B 110.7 . . ?
C66B C67B H67B 110.7 . . ?
C66B C67B C62B 110.5(14) . . ?
C66B C67B C68B 104.7(13) . . ?
C59 C60B H60A 109.3 . . ?
C59 C60B H60B 109.3 . . ?
C63B C60B C59 111.6(13) . . ?
C63B C60B H60A 109.3 . . ?
C63B C60B H60B 109.3 . . ?
H60A C60B H60B 108.0 . . ?
C59 C61B H61A 109.3 . . ?
C59 C61B H61B 109.3 . . ?
C59 C61B C65B 111.4(13) . . ?
H61A C61B H61B 108.0 . . ?
C65B C61B H61A 109.3 . . ?
C65B C61B H61B 109.3 . . ?
C59 C62B H62A 108.4 . . ?
C59 C62B H62B 108.4 . . ?
C67B C62B C59 115.4(12) . . ?
C67B C62B H62A 108.4 . . ?
C67B C62B H62B 108.4 . . ?
H62A C62B H62B 107.5 . . ?
C59 C61A H61C 110.0 . . ?
C59 C61A H61D 110.0 . . ?
H61C C61A H61D 108.4 . . ?
C65A C61A C59 108.3(11) . . ?
C65A C61A H61C 110.0 . . ?
C65A C61A H61D 110.0 . . ?
C59 C62A H62C 108.8 . . ?
C59 C62A H62D 108.8 . . ?
C59 C62A C67A 113.9(12) . . ?
H62C C62A H62D 107.7 . . ?
C67A C62A H62C 108.8 . . ?
C67A C62A H62D 108.8 . . ?
C59 C60A H60C 110.3 . . ?
C59 C60A H60D 110.3 . . ?
C59 C60A C63A 107.1(12) . . ?
H60C C60A H60D 108.6 . . ?
C63A C60A H60C 110.3 . . ?
C63A C60A H60D 110.3 . . ?
C62A C67A H67A 113.7 . . ?
C68A C67A C62A 100.3(14) . . ?
C68A C67A H67A 113.7 . . ?
C66A C67A C62A 103.7(13) . . ?
C66A C67A H67A 113.7 . . ?
C66A C67A C68A 110.4(15) . . ?
C61B C65B H65B 108.1 . . ?
C61B C65B C64B 109.2(14) . . ?
C61B C65B C66B 113.8(13) . . ?
C64B C65B H65B 108.1 . . ?
C66B C65B H65B 108.1 . . ?
C66B C65B C64B 109.4(14) . . ?
C60A C63A H63A 109.5 . . ?
C68A C63A C60A 107.8(13) . . ?
C68A C63A H63A 109.5 . . ?
C68A C63A C64A 113.1(16) . . ?
C64A C63A C60A 107.4(14) . . ?
C64A C63A H63A 109.5 . . ?
C61A C65A H65A 110.6 . . ?
C64A C65A C61A 108.2(14) . . ?
C64A C65A H65A 110.6 . . ?
C66A C65A C61A 105.6(13) . . ?
C66A C65A H65A 110.6 . . ?
C66A C65A C64A 111.1(15) . . ?
C67A C68A H68A 108.7 . . ?
C67A C68A H68B 108.7 . . ?
C63A C68A C67A 114.1(14) . . ?
C63A C68A H68A 108.7 . . ?
C63A C68A H68B 108.7 . . ?
H68A C68A H68B 107.6 . . ?
C63A C64A C65A 111.9(15) . . ?
C63A C64A H64A 109.2 . . ?
C63A C64A H64B 109.2 . . ?
C65A C64A H64A 109.2 . . ?
C65A C64A H64B 109.2 . . ?
H64A C64A H64B 107.9 . . ?
C63B C64B H64C 111.0 . . ?
C63B C64B H64D 111.0 . . ?
C65B C64B C63B 104.0(13) . . ?
C65B C64B H64C 111.0 . . ?
C65B C64B H64D 111.0 . . ?
H64C C64B H64D 109.0 . . ?
C63B C68B C67B 109.6(15) . . ?
C63B C68B H68C 109.7 . . ?
C63B C68B H68D 109.7 . . ?
C67B C68B H68C 109.7 . . ?
C67B C68B H68D 109.7 . . ?
H68C C68B H68D 108.2 . . ?
C67B C66B C65B 109.7(15) . . ?
C67B C66B H66A 109.7 . . ?
C67B C66B H66B 109.7 . . ?
C65B C66B H66A 109.7 . . ?
C65B C66B H66B 109.7 . . ?
H66A C66B H66B 108.2 . . ?
C67A C66A H66C 108.2 . . ?
C67A C66A H66D 108.2 . . ?
C65A C66A C67A 116.5(16) . . ?
C65A C66A H66C 108.2 . . ?
C65A C66A H66D 108.2 . . ?
H66C C66A H66D 107.3 . . ?
C30A C33A H33A 111.1 . . ?
C30A C33A C38A 109.4(15) . . ?
C38A C33A H33A 111.1 . . ?
C34A C33A C30A 104.9(14) . . ?
C34A C33A H33A 111.1 . . ?
C34A C33A C38A 109.1(14) . . ?
C31A C35A H35A 110.6 . . ?
C34A C35A C31A 104.5(14) . . ?
C34A C35A H35A 110.6 . . ?
C36A C35A C31A 111.0(15) . . ?
C36A C35A H35A 110.6 . . ?
C36A C35A C34A 109.3(15) . . ?
C32B C37B H37B 110.7 . . ?
C38B C37B C32B 107.4(15) . . ?
C38B C37B H37B 110.7 . . ?
C36B C37B C32B 110.7(15) . . ?
C36B C37B H37B 110.7 . . ?
C36B C37B C38B 106.5(16) . . ?
C32A C37A H37A 108.8 . . ?
C38A C37A C32A 109.7(15) . . ?
C38A C37A H37A 108.8 . . ?
C36A C37A C32A 111.3(16) . . ?
C36A C37A H37A 108.8 . . ?
C36A C37A C38A 109.6(16) . . ?
C31B C35B H35B 110.7 . . ?
C34B C35B C31B 106.9(14) . . ?
C34B C35B H35B 110.7 . . ?
C36B C35B C31B 112.0(15) . . ?
C36B C35B H35B 110.7 . . ?
C36B C35B C34B 105.6(15) . . ?
C30B C33B H33B 111.4 . . ?
C30B C33B C34B 107.4(14) . . ?
C34B C33B H33B 111.4 . . ?
C38B C33B C30B 107.7(15) . . ?
C38B C33B H33B 111.4 . . ?
C38B C33B C34B 107.2(15) . . ?
C35B C34B C33B 111.2(15) . . ?
C35B C34B H34A 109.4 . . ?
C35B C34B H34B 109.4 . . ?
C33B C34B H34A 109.4 . . ?
C33B C34B H34B 109.4 . . ?
H34A C34B H34B 108.0 . . ?
C37B C38B H38A 109.3 . . ?
C37B C38B H38B 109.3 . . ?
C33B C38B C37B 111.4(15) . . ?
C33B C38B H38A 109.3 . . ?
C33B C38B H38B 109.3 . . ?
H38A C38B H38B 108.0 . . ?
C33A C38A H38C 110.4 . . ?
C33A C38A H38D 110.4 . . ?
C37A C38A C33A 106.5(14) . . ?
C37A C38A H38C 110.4 . . ?
C37A C38A H38D 110.4 . . ?
H38C C38A H38D 108.6 . . ?
C33A C34A H34C 108.9 . . ?
C33A C34A H34D 108.9 . . ?
C35A C34A C33A 113.3(16) . . ?
C35A C34A H34C 108.9 . . ?
C35A C34A H34D 108.9 . . ?
H34C C34A H34D 107.7 . . ?
C37B C36B C35B 113.8(16) . . ?
C37B C36B H36A 108.8 . . ?
C37B C36B H36B 108.8 . . ?
C35B C36B H36A 108.8 . . ?
C35B C36B H36B 108.8 . . ?
H36A C36B H36B 107.7 . . ?
C35A C36A C37A 111.7(16) . . ?
C35A C36A H36C 109.3 . . ?
C35A C36A H36D 109.3 . . ?
C37A C36A H36C 109.3 . . ?
C37A C36A H36D 109.3 . . ?
H36C C36A H36D 107.9 . . ?
H7A O7 H7B 104.5 . . ?

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 C7 C6 90.9(7) . . . . ?
Mn1 O1 C7 C2 -89.7(7) . . . . ?
Mn1 O3 C21 C16 -91.5(8) . . . . ?
Mn1 O3 C21 C20 89.9(8) . . . . ?
Mn1 O4 C28 C23 -93.3(9) . . . . ?
Mn1 O4 C28 C27 89.6(9) . . . . ?
Mn1 O2 C14 C13 88.8(8) . . . . ?
Mn1 O2 C14 C9 -88.7(8) . . . . ?
Mn2 Mn1 O4 C28 173.6(5) . . . . ?
Mn2 Mn1 O4 C28 131.8(6) 3_666 . . . ?
Mn2 O3 C21 C16 85.8(10) 3_666 . . . ?
Mn2 O3 C21 C20 -92.9(9) 3_666 . . . ?
Mn2 O2 C14 C13 -87.6(9) . . . . ?
Mn2 O2 C14 C9 95.0(8) . . . . ?
Mn2 O70 C70 N70 -142.6(12) . . . . ?
O1 Mn1 O4 C28 -89.0(7) . . . . ?
O3 Mn1 O4 C28 89.7(7) . . . . ?
O3 C21 C20 C22 -0.4(11) . . . . ?
O3 C21 C20 C19 -178.7(7) . . . . ?
O4 C28 C23 C24 -173.4(7) . . . . ?
O4 C28 C23 C22 7.9(11) . . . . ?
O4 C28 C27 C26 174.1(7) . . . . ?
O4 C28 C27 C1 -8.1(11) . . . . ?
O2 C14 C13 C12 179.5(7) . . . . ?
O2 C14 C13 C15 -2.3(11) . . . . ?
O2 C14 C9 C8 6.4(11) . . . . ?
O2 C14 C9 C10 -177.1(7) . . . . ?
O5 Mn1 O4 C28 173.0(7) . . . . ?
C5 C6 C7 O1 -177.8(7) . . . . ?
C5 C6 C7 C2 2.9(11) . . . . ?
C5 C6 C8 C9 77.8(9) . . . . ?
C5 C4 C3 C2 1.3(11) . . . . ?
C5 C4 C29 C31B 58.6(13) . . . . ?
C5 C4 C29 C30B -61.4(14) . . . . ?
C5 C4 C29 C32B 176.5(10) . . . . ?
C5 C4 C29 C31A 105.7(12) . . . . ?
C5 C4 C29 C32A -138.0(11) . . . . ?
C5 C4 C29 C30A -16.9(14) . . . . ?
C6 C5 C4 C3 -2.0(11) . . . . ?
C6 C5 C4 C29 -179.8(8) . . . . ?
C6 C8 C9 C14 87.4(8) . . . . ?
C6 C8 C9 C10 -89.0(9) . . . . ?
C4 C5 C6 C7 -0.1(12) . . . . ?
C4 C5 C6 C8 -177.5(7) . . . . ?
C4 C3 C2 C7 1.4(12) . . . . ?
C4 C3 C2 C1 178.6(7) . . . . ?
C4 C29 C31B C35B 178.4(12) . . . . ?
C4 C29 C30B C33B 178.4(13) . . . . ?
C4 C29 C32B C37B -179.0(12) . . . . ?
C4 C29 C31A C35A 177.5(13) . . . . ?
C4 C29 C32A C37A -177.2(13) . . . . ?
C4 C29 C30A C33A -180.0(12) . . . . ?
C3 C4 C29 C31B -119.0(12) . . . . ?
C3 C4 C29 C30B 120.9(12) . . . . ?
C3 C4 C29 C32B -1.1(14) . . . . ?
C3 C4 C29 C31A -71.9(14) . . . . ?
C3 C4 C29 C32A 44.4(13) . . . . ?
C3 C4 C29 C30A 165.5(11) . . . . ?
C3 C2 C7 O1 177.1(7) . . . . ?
C3 C2 C7 C6 -3.6(11) . . . . ?
C3 C2 C1 C27 -79.6(9) . . . . ?
C18 C17 C16 C15 175.3(7) . . . . ?
C18 C17 C16 C21 -1.3(12) . . . . ?
C18 C19 C20 C22 -179.4(7) . . . . ?
C18 C19 C20 C21 -1.1(12) . . . . ?
C18 C49 C52 C57 -179.2(9) . . . . ?
C18 C49 C50 C53 178.9(8) . . . . ?
C18 C49 C51 C55 174.7(8) . . . . ?
C14 C13 C12 C11 -0.1(12) . . . . ?
C14 C13 C15 C16 -89.9(9) . . . . ?
C14 C9 C10 C11 -4.8(12) . . . . ?
C11 C39 C42 C47 179.5(8) . . . . ?
C11 C39 C40 C43 -177.0(8) . . . . ?
C11 C39 C41 C45 177.1(9) . . . . ?
C26 C25 C59 C60B -7.2(13) . . . . ?
C26 C25 C59 C61B 116.9(10) . . . . ?
C26 C25 C59 C62B -124.6(10) . . . . ?
C26 C25 C59 C61A 56.6(12) . . . . ?
C26 C25 C59 C62A 172.5(9) . . . . ?
C26 C25 C59 C60A -63.0(11) . . . . ?
C26 C27 C1 C2 96.4(9) . . . . ?
C24 C25 C59 C60B 174.4(9) . . . . ?
C24 C25 C59 C61B -61.5(12) . . . . ?
C24 C25 C59 C62B 56.9(12) . . . . ?
C24 C25 C59 C61A -121.9(10) . . . . ?
C24 C25 C59 C62A -5.9(13) . . . . ?
C24 C25 C59 C60A 118.6(10) . . . . ?
C24 C23 C22 C20 -97.5(8) . . . . ?
C28 C23 C22 C20 81.2(9) . . . . ?
C28 C27 C1 C2 -81.4(9) . . . . ?
C17 C18 C19 C20 -1.6(12) . . . . ?
C17 C18 C49 C52 159.3(9) . . . . ?
C17 C18 C49 C50 45.6(10) . . . . ?
C17 C18 C49 C51 -73.5(11) . . . . ?
C17 C16 C21 O3 179.9(7) . . . . ?
C17 C16 C21 C20 -1.4(12) . . . . ?
C13 C14 C9 C8 -171.1(7) . . . . ?
C13 C14 C9 C10 5.4(11) . . . . ?
C13 C15 C16 C17 -83.6(9) . . . . ?
C13 C15 C16 C21 93.0(9) . . . . ?
C7 C6 C8 C9 -99.6(8) . . . . ?
C7 C2 C1 C27 97.5(8) . . . . ?
C25 C26 C27 C28 -0.3(12) . . . . ?
C25 C26 C27 C1 -178.1(7) . . . . ?
C25 C24 C23 C28 -1.3(11) . . . . ?
C25 C24 C23 C22 177.5(7) . . . . ?
C25 C59 C60B C63B -176.0(11) . . . . ?
C25 C59 C61B C65B 175.1(11) . . . . ?
C25 C59 C62B C67B -177.7(12) . . . . ?
C25 C59 C61A C65A -176.9(11) . . . . ?
C25 C59 C62A C67A -176.5(11) . . . . ?
C25 C59 C60A C63A 177.3(10) . . . . ?
C23 C24 C25 C26 -1.8(11) . . . . ?
C23 C24 C25 C59 176.7(7) . . . . ?
C23 C28 C27 C26 -2.9(12) . . . . ?
C23 C28 C27 C1 174.8(7) . . . . ?
C23 C22 C20 C19 83.9(9) . . . . ?
C23 C22 C20 C21 -94.4(9) . . . . ?
C8 C6 C7 O1 -0.3(11) . . . . ?
C8 C6 C7 C2 -179.7(7) . . . . ?
C8 C9 C10 C11 171.6(7) . . . . ?
C27 C26 C25 C24 2.7(12) . . . . ?
C27 C26 C25 C59 -175.8(8) . . . . ?
C27 C28 C23 C24 3.7(11) . . . . ?
C27 C28 C23 C22 -175.0(7) . . . . ?
C19 C18 C17 C16 2.8(12) . . . . ?
C19 C18 C49 C52 -22.8(12) . . . . ?
C19 C18 C49 C50 -136.5(8) . . . . ?
C19 C18 C49 C51 104.5(10) . . . . ?
C12 C11 C39 C42 -4.4(12) . . . . ?
C12 C11 C39 C40 -125.9(9) . . . . ?
C12 C11 C39 C41 115.9(9) . . . . ?
C12 C11 C10 C9 1.6(12) . . . . ?
C12 C13 C15 C16 88.3(9) . . . . ?
C15 C13 C12 C11 -178.4(7) . . . . ?
C15 C16 C21 O3 3.2(12) . . . . ?
C15 C16 C21 C20 -178.1(7) . . . . ?
C1 C2 C7 O1 0.0(11) . . . . ?
C1 C2 C7 C6 179.3(7) . . . . ?
C9 C14 C13 C12 -3.0(11) . . . . ?
C9 C14 C13 C15 175.2(7) . . . . ?
C16 C21 C20 C22 -179.1(7) . . . . ?
C16 C21 C20 C19 2.6(12) . . . . ?
C39 C11 C12 C13 -177.3(8) . . . . ?
C39 C11 C10 C9 179.8(8) . . . . ?
C39 C42 C47 C48 60.0(11) . . . . ?
C39 C42 C47 C46 -60.8(11) . . . . ?
C39 C40 C43 C44 61.5(11) . . . . ?
C39 C40 C43 C48 -59.6(11) . . . . ?
C29 C4 C3 C2 179.0(8) . . . . ?
C29 C31B C35B C34B 61.6(19) . . . . ?
C29 C31B C35B C36B -54(2) . . . . ?
C29 C30B C33B C34B -56(2) . . . . ?
C29 C30B C33B C38B 59(2) . . . . ?
C29 C32B C37B C38B -58.1(19) . . . . ?
C29 C32B C37B C36B 58(2) . . . . ?
C29 C31A C35A C34A 59.5(19) . . . . ?
C29 C31A C35A C36A -58(2) . . . . ?
C29 C32A C37A C38A -63.2(19) . . . . ?
C29 C32A C37A C36A 58(2) . . . . ?
C29 C30A C33A C38A 59.1(19) . . . . ?
C29 C30A C33A C34A -57.8(19) . . . . ?
C49 C18 C17 C16 -179.2(7) . . . . ?
C49 C18 C19 C20 -179.5(7) . . . . ?
C49 C51 C55 C54 -53.8(12) . . . . ?
C49 C51 C55 C56 59.6(12) . . . . ?
C10 C11 C12 C13 0.9(12) . . . . ?
C10 C11 C39 C42 177.5(8) . . . . ?
C10 C11 C39 C40 56.0(11) . . . . ?
C10 C11 C39 C41 -62.1(10) . . . . ?
C42 C39 C40 C43 56.6(10) . . . . ?
C42 C39 C41 C45 -57.4(11) . . . . ?
C42 C47 C48 C43 -59.7(12) . . . . ?
C42 C47 C46 C45 62.0(12) . . . . ?
C40 C39 C42 C47 -56.1(10) . . . . ?
C40 C39 C41 C45 55.8(11) . . . . ?
C40 C43 C48 C47 59.6(12) . . . . ?
C74 N73 C73 O73 179.7(10) . . . . ?
C75 N73 C73 O73 -1.0(16) . . . . ?
C44 C43 C48 C47 -61.3(12) . . . . ?
C44 C45 C41 C39 -57.8(12) . . . . ?
C44 C45 C46 C47 56.8(12) . . . . ?
C43 C44 C45 C41 58.8(11) . . . . ?
C43 C44 C45 C46 -57.3(11) . . . . ?
C45 C44 C43 C40 -60.8(11) . . . . ?
C45 C44 C43 C48 59.8(11) . . . . ?
C41 C39 C42 C47 57.0(10) . . . . ?
C41 C39 C40 C43 -56.5(10) . . . . ?
C41 C45 C46 C47 -60.7(13) . . . . ?
C53 C54 C55 C51 57.7(13) . . . . ?
C53 C54 C55 C56 -52.8(12) . . . . ?
C52 C49 C50 C53 58.7(11) . . . . ?
C52 C49 C51 C55 -57.7(12) . . . . ?
C52 C57 C58 C53 -52.5(14) . . . . ?
C52 C57 C56 C55 60.8(13) . . . . ?
C54 C53 C58 C57 -65.8(12) . . . . ?
C54 C53 C50 C49 61.1(13) . . . . ?
C54 C55 C56 C57 50.8(12) . . . . ?
C58 C57 C52 C49 60.9(13) . . . . ?
C58 C57 C56 C55 -56.0(11) . . . . ?
C58 C53 C54 C55 59.6(12) . . . . ?
C58 C53 C50 C49 -57.0(14) . . . . ?
C50 C49 C52 C57 -62.8(12) . . . . ?
C50 C49 C51 C55 56.4(11) . . . . ?
C50 C53 C54 C55 -62.7(13) . . . . ?
C50 C53 C58 C57 53.0(15) . . . . ?
C51 C49 C52 C57 54.7(13) . . . . ?
C51 C49 C50 C53 -61.1(11) . . . . ?
C51 C55 C56 C57 -62.2(12) . . . . ?
C48 C47 C46 C45 -59.2(12) . . . . ?
C46 C45 C41 C39 59.5(13) . . . . ?
C46 C47 C48 C43 60.0(11) . . . . ?
C72 N70 C70 O70 174.3(15) . . . . ?
C56 C57 C52 C49 -53.4(14) . . . . ?
C56 C57 C58 C53 64.2(12) . . . . ?
C31B C29 C30B C33B 58.1(19) . . . . ?
C31B C29 C32B C37B -59.5(17) . . . . ?
C31B C35B C34B C33B -59.9(18) . . . . ?
C31B C35B C36B C37B 50(2) . . . . ?
C71 N70 C70 O70 9(2) . . . . ?
C30B C29 C31B C35B -60.7(18) . . . . ?
C30B C29 C32B C37B 58.5(18) . . . . ?
C30B C33B C34B C35B 58.3(19) . . . . ?
C30B C33B C38B C37B -59.4(19) . . . . ?
C32B C29 C31B C35B 57.6(18) . . . . ?
C32B C29 C30B C33B -58.5(19) . . . . ?
C32B C37B C38B C33B 59.1(19) . . . . ?
C32B C37B C36B C35B -51(2) . . . . ?
C31A C29 C32A C37A -57.0(18) . . . . ?
C31A C29 C30A C33A 55.9(18) . . . . ?
C31A C35A C34A C33A -63.7(17) . . . . ?
C31A C35A C36A C37A 55(2) . . . . ?
C32A C29 C31A C35A 57.2(18) . . . . ?
C32A C29 C30A C33A -56.5(18) . . . . ?
C32A C37A C38A C33A 60.9(18) . . . . ?
C32A C37A C36A C35A -55(2) . . . . ?
C30A C29 C31A C35A -56.6(18) . . . . ?
C30A C29 C32A C37A 57.6(18) . . . . ?
C30A C33A C38A C37A -58.8(18) . . . . ?
C30A C33A C34A C35A 63.2(18) . . . . ?
C59 C61B C65B C64B 64.5(17) . . . . ?
C59 C61B C65B C66B -58.0(19) . . . . ?
C59 C61A C65A C64A 56.3(16) . . . . ?
C59 C61A C65A C66A -62.7(16) . . . . ?
C59 C62A C67A C68A -57.5(16) . . . . ?
C59 C62A C67A C66A 56.6(18) . . . . ?
C59 C60A C63A C68A 59.9(16) . . . . ?
C59 C60A C63A C64A -62.3(17) . . . . ?
C60B C59 C61B C65B -57.8(15) . . . . ?
C60B C59 C62B C67B 59.1(16) . . . . ?
C60B C63B C64B C65B 63.5(15) . . . . ?
C60B C63B C68B C67B -54(2) . . . . ?
C61B C59 C60B C63B 58.1(16) . . . . ?
C61B C59 C62B C67B -56.1(17) . . . . ?
C61B C65B C64B C63B -64.7(17) . . . . ?
C61B C65B C66B C67B 55(2) . . . . ?
C62B C59 C60B C63B -55.7(16) . . . . ?
C62B C59 C61B C65B 54.8(15) . . . . ?
C62B C67B C68B C63B 52.2(19) . . . . ?
C62B C67B C66B C65B -52.1(18) . . . . ?
C61A C59 C62A C67A -61.0(16) . . . . ?
C61A C59 C60A C63A 61.6(15) . . . . ?
C61A C65A C64A C63A -61.8(19) . . . . ?
C61A C65A C66A C67A 64.8(19) . . . . ?
C62A C59 C61A C65A 62.0(15) . . . . ?
C62A C59 C60A C63A -56.7(15) . . . . ?
C62A C67A C68A C63A 63.5(16) . . . . ?
C62A C67A C66A C65A -59.5(19) . . . . ?
C60A C59 C61A C65A -59.3(16) . . . . ?
C60A C59 C62A C67A 60.4(16) . . . . ?
C60A C63A C68A C67A -68.2(17) . . . . ?
C60A C63A C64A C65A 65(2) . . . . ?
C68A C67A C66A C65A 47(2) . . . . ?
C68A C63A C64A C65A -54(2) . . . . ?
C64A C63A C68A C67A 50(2) . . . . ?
C64A C65A C66A C67A -52(2) . . . . ?
C64B C63B C60B C59 -62.0(16) . . . . ?
C64B C63B C68B C67B 65.3(16) . . . . ?
C64B C65B C66B C67B -67.4(17) . . . . ?
C68B C63B C60B C59 58(2) . . . . ?
C68B C63B C64B C65B -60.7(16) . . . . ?
C68B C67B C62B C59 -58.6(18) . . . . ?
C68B C67B C66B C65B 65.5(17) . . . . ?
C66B C67B C62B C59 56.1(18) . . . . ?
C66B C67B C68B C63B -66.1(17) . . . . ?
C66B C65B C64B C63B 60.4(17) . . . . ?
C66A C67A C68A C63A -45.4(19) . . . . ?
C66A C65A C64A C63A 54(2) . . . . ?
C34B C35B C36B C37B -65.8(19) . . . . ?
C34B C33B C38B C37B 55.8(19) . . . . ?
C38B C37B C36B C35B 64.9(18) . . . . ?
C38B C33B C34B C35B -57.2(18) . . . . ?
C38A C33A C34A C35A -53.9(18) . . . . ?
C38A C37A C36A C35A 66(2) . . . . ?
C34A C33A C38A C37A 55.4(18) . . . . ?
C34A C35A C36A C37A -60(2) . . . . ?
C36B C37B C38B C33B -59.5(19) . . . . ?
C36B C35B C34B C33B 59.4(18) . . . . ?
C36A C35A C34A C33A 55.1(19) . . . . ?
C36A C37A C38A C33A -61.5(18) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.000 602.5 132.3 ?
2 0.000 0.500 0.500 602.5 132.3 ?
3 0.334 0.119 0.470 21.1 0.0 ?
4 0.334 0.381 0.970 21.1 0.0 ?
5 0.666 0.619 0.030 21.1 0.0 ?
6 0.666 0.881 0.530 21.1 0.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
# start Validation Reply Form
_vrf_PLAT420_kmv180              
;
PROBLEM: D-H Bond Without Acceptor  O6       --H6A      .     Please Check 
RESPONSE: Crystal structure of the compound contains sqeezed solvent 
molecules which could be a potential hydrogen bond acceptors for a given 
hydrogen atom. 
;
####################################################################### 
# 
# 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_azv181fin
_database_code_depnum_ccdc_archive 'CCDC 2299405'
loop_
_audit_author_name
_audit_author_address
'Aida I. Samigullina'
;Zelinsky Institute of Organic Chemistry,Russian Academy of Sciences
Russia
;
_audit_update_record             
;
2023-11-15 deposited with the CCDC.	2023-11-20 downloaded from the CCDC.
;
_audit_creation_date             2023-11-13
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.10.07 svn.r9718050b for OlexSys, GUI svn.r6410)
;
_shelx_SHELXL_version_number     2018/3
# end Validation Reply Form
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '1(C160 H168 Mn4 N4 O10)'
_chemical_formula_sum            'C160 H168 Mn4 N4 O10'
_chemical_formula_weight         2526.73
_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 0.0047 0.0021 '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 0.3687 0.8967 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0086 0.0042 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0148 0.0078 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   13.162(3)
_cell_length_b                   27.089(5)
_cell_length_c                   23.389(5)
_cell_angle_alpha                90
_cell_angle_beta                 96.43(3)
_cell_angle_gamma                90
_cell_volume                     8287(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5000
_cell_measurement_temperature    100.15
_cell_measurement_theta_max      30.972
_cell_measurement_theta_min      2.072
_shelx_estimated_absorpt_T_max   0.986
_shelx_estimated_absorpt_T_min   0.946
_exptl_absorpt_coefficient_mu    0.467
_exptl_absorpt_correction_T_max  0.866
_exptl_absorpt_correction_T_min  0.687
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'XDS (Kabsh, 2010)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            violet
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.013
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             2672
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0731
_diffrn_reflns_av_unetI/netI     0.0734
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            55344
_diffrn_reflns_point_group_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        28.400
_diffrn_reflns_theta_max         30.972
_diffrn_reflns_theta_min         2.072
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'Rayonix SX165 CCD'
_diffrn_measurement_method       '/f scan'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.7927
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8843
_reflns_number_total             18416
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       'XDS (Kabsh, 2010)'
_computing_data_reduction        'XDS (Kabsh, 2010)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         2.071
_refine_diff_density_min         -0.671
_refine_diff_density_rms         0.095
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.284
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     416
_refine_ls_number_reflns         18416
_refine_ls_number_restraints     524
_refine_ls_R_factor_all          0.1960
_refine_ls_R_factor_gt           0.1336
_refine_ls_restrained_S_all      1.290
_refine_ls_shift/su_max          1.744
_refine_ls_shift/su_mean         0.065
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3694
_refine_ls_wR_factor_ref         0.4144
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 O5B-H5B
 0.9 with sigma of 0.02
 O5A-H5A
 0.9 with sigma of 0.02
 O2B-C14B \\sim O2A-C14A \\sim O1B-C7B \\sim O1A-C7A \\sim O4B-C28B \\sim
O4A-C28A \\sim O3A-C21A ~
 O3B-C21B
 with sigma of 0.02
 Mn1B-O2B \\sim Mn1A-O2A
 with sigma of 0.02
 Mn1B-O1B \\sim Mn1A-O1A
 with sigma of 0.02
 Mn1B-O3B \\sim Mn1A-O3A
 with sigma of 0.02
 Mn1B-O4B \\sim Mn1A-O4A
 with sigma of 0.02
 Mn1B-O5B \\sim Mn1A-O5A
 with sigma of 0.02
 O5B-Mn2B \\sim O5A-Mn2A
 with sigma of 0.02
 O2B-Mn2B \\sim O2A-Mn2A
 with sigma of 0.02
 C12B-C13B \\sim C12A-C13A
 with sigma of 0.02
 C13B-C14B \\sim C13A-C14A
 with sigma of 0.02
 C13B-C15B \\sim C13A-C15A
 with sigma of 0.02
 C17B-C18B \\sim C17A-C18A
 with sigma of 0.02
 C18B-C19B \\sim C18A-C19A
 with sigma of 0.02
 C19B-C20B \\sim C19A-C20A
 with sigma of 0.02
 C20B-C21B \\sim C20A-C21A
 with sigma of 0.02
 C20A-C22A \\sim C20B-C22B
 with sigma of 0.02
 C22B-C23B \\sim C22A-C23A
 with sigma of 0.02
 C23B-C24B \\sim C23A-C24A
 with sigma of 0.02
 C24A-C25A \\sim C24B-C25B
 with sigma of 0.02
 C25B-C26B \\sim C25A-C26A
 with sigma of 0.02
 C26B-C27B \\sim C26A-C27A
 with sigma of 0.02
 C27B-C28B \\sim C27A-C28A
 with sigma of 0.02
 C28A-C23A \\sim C28B-C23B
 with sigma of 0.02
 C27B-C1B \\sim C27A-C1A
 with sigma of 0.02
 C1B-C2B \\sim C1A-C2A
 with sigma of 0.02
 C2B-C3B \\sim C2A-C3A
 with sigma of 0.02
 C5B-C6B \\sim C5A-C6A
 with sigma of 0.02
 C6B-C7B \\sim C6A-C7A
 with sigma of 0.02
 C7A-C2A \\sim C7B-C2B
 with sigma of 0.02
 C10A-C11A \\sim C10B-C11B
 with sigma of 0.02
 C11B-C12B \\sim C11A-C12A
 with sigma of 0.02
 C6B-C8B \\sim C6A-C8A
 with sigma of 0.02
 C3B-C4B \\sim C3A-C4A
 with sigma of 0.02
 C4B-C5B \\sim C4A-C5A
 with sigma of 0.02
 C4B-C31B \\sim C4A-C31A
 with sigma of 0.02
 C31B-C32B \\sim C31A-C34A
 with sigma of 0.02
 C31B-C33B \\sim C31A-C32A
 with sigma of 0.02
 C31B-C34B \\sim C31A-C33A
 with sigma of 0.02
 C32B-C35B \\sim C34A-C37A \\sim C34B-C39B \\sim C33A-C39A \\sim C32A-C35A
\\sim C33B-C37B
 with sigma of 0.02
 C40B-C35B \\sim C37A-C38A
 with sigma of 0.02
 C37A-C36A \\sim C35B-C36B
 with sigma of 0.02
 C36A-C35A \\sim C36B-C37B
 with sigma of 0.02
 C37B-C38B \\sim C35A-C40A
 with sigma of 0.02
 C38B-C39B \\sim C40A-C39A
 with sigma of 0.02
 C11B-C41B \\sim C11A-C41A
 with sigma of 0.02
 C41B-C42B \\sim C41A-C42A
 with sigma of 0.02
 C41B-C43B \\sim C41A-C43A
 with sigma of 0.02
 C41B-C44B \\sim C41A-C44A
 with sigma of 0.02
 C47B-C48B \\sim C47A-C48A
 with sigma of 0.02
 C48B-C49B \\sim C48A-C49A
 with sigma of 0.02
 C49B-C50B \\sim C49A-C50A
 with sigma of 0.02
 C42B-C45B \\sim C42A-C45A \\sim C44A-C49A \\sim C44B-C49B \\sim C43A-C47A
\\sim C43B-C47B
 with sigma of 0.02
 C46B-C47B \\sim C46A-C47A
 with sigma of 0.02
 C45B-C46B \\sim C45A-C46A
 with sigma of 0.02
 C15B-C16B \\sim C15A-C16A
 with sigma of 0.02
 C16B-C17B \\sim C16A-C17A
 with sigma of 0.02
 C21A-C16A \\sim C21B-C16B
 with sigma of 0.02
 C9A-C10A \\sim C9B-C10B
 with sigma of 0.02
 C8B-C9B \\sim C8A-C9A
 with sigma of 0.02
2. Uiso/Uaniso restraints and constraints
Uanis(C51A) \\sim Ueq, Uanis(C52A) \\sim Ueq, Uanis(C56A) \\sim Ueq,
Uanis(C55A) \\sim Ueq, Uanis(C60A) \\sim Ueq, Uanis(C59A) \\sim Ueq,
Uanis(C58A) \\sim Ueq, Uanis(C53A) \\sim Ueq, Uanis(C54A) \\sim Ueq,
Uanis(C57A) \\sim Ueq, Uanis(C51B) \\sim Ueq, Uanis(C54B) \\sim Ueq,
Uanis(C53B) \\sim Ueq, Uanis(C60B) \\sim Ueq, Uanis(C56B) \\sim Ueq,
Uanis(C55B) \\sim Ueq, Uanis(C57B) \\sim Ueq, Uanis(C58B) \\sim Ueq,
Uanis(C52B) \\sim Ueq, Uanis(C59B) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C73B) \\sim Ueq, Uanis(C74B) \\sim Ueq, Uanis(C75B) \\sim Ueq,
Uanis(C76B) \\sim Ueq, Uanis(C72B) \\sim Ueq, Uanis(C83B) \\sim Ueq,
Uanis(C77B) \\sim Ueq, Uanis(C81B) \\sim Ueq, Uanis(C82B) \\sim Ueq,
Uanis(C80B) \\sim Ueq, Uanis(N72B) \\sim Ueq, Uanis(C73A) \\sim Ueq,
Uanis(C74A) \\sim Ueq, Uanis(C75A) \\sim Ueq, Uanis(C76A) \\sim Ueq,
Uanis(C72A) \\sim Ueq, Uanis(C83A) \\sim Ueq, Uanis(C78A) \\sim Ueq,
Uanis(C82A) \\sim Ueq, Uanis(N71A) \\sim Ueq, Uanis(C78B) \\sim Ueq,
Uanis(C79B) \\sim Ueq, Uanis(N73B) \\sim Ueq, Uanis(C77A) \\sim Ueq,
Uanis(C79A) \\sim Ueq, Uanis(C80A) \\sim Ueq, Uanis(C81A) \\sim Ueq,
Uanis(N72A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C73A) \\sim Ueq, Uanis(C74A) \\sim Ueq, Uanis(C75A) \\sim Ueq,
Uanis(C76A) \\sim Ueq, Uanis(C72A) \\sim Ueq, Uanis(C83A) \\sim Ueq,
Uanis(C77A) \\sim Ueq, Uanis(C78A) \\sim Ueq, Uanis(C82A) \\sim Ueq,
Uanis(C79A) \\sim Ueq, Uanis(N71A) \\sim Ueq, Uanis(C73B) \\sim Ueq,
Uanis(C74B) \\sim Ueq, Uanis(C75B) \\sim Ueq, Uanis(C76B) \\sim Ueq,
Uanis(C72B) \\sim Ueq, Uanis(C83B) \\sim Ueq, Uanis(C81B) \\sim Ueq,
Uanis(C82B) \\sim Ueq, Uanis(N72B) \\sim Ueq, Uanis(C80A) \\sim Ueq,
Uanis(C81A) \\sim Ueq, Uanis(N72A) \\sim Ueq, Uanis(C77B) \\sim Ueq,
Uanis(C80B) \\sim Ueq, Uanis(C78B) \\sim Ueq, Uanis(C79B) \\sim Ueq,
Uanis(N73B) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C69A) \\sim Ueq, Uanis(C68A) \\sim Ueq, Uanis(C67A) \\sim Ueq,
Uanis(C63A) \\sim Ueq, Uanis(C61A) \\sim Ueq, Uanis(C62A) \\sim Ueq,
Uanis(C65A) \\sim Ueq, Uanis(C70A) \\sim Ueq, Uanis(C66A) \\sim Ueq,
Uanis(C62B) \\sim Ueq, Uanis(C61B) \\sim Ueq, Uanis(C63B) \\sim Ueq,
Uanis(C67B) \\sim Ueq, Uanis(C66B) \\sim Ueq, Uanis(C68B) \\sim Ueq,
Uanis(C65B) \\sim Ueq, Uanis(C70B) \\sim Ueq, Uanis(C69B) \\sim Ueq,
Uanis(C64B) \\sim Ueq, Uanis(C64A) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(O4B) = Uanis(O4A) = Uanis(O3B) = Uanis(O3A) = Uanis(O5B) = Uanis(O5A) =
Uanis(O2B) = Uanis(O2A) = Uanis(O1A) = Uanis(O1B)
Uanis(Mn1B) = Uanis(Mn1A) = Uanis(Mn2B) = Uanis(Mn2A)
Uanis(C32A) = Uanis(C35A) = Uanis(C31A) = Uanis(C33A) = Uanis(C34A) =
Uanis(C40A) = Uanis(C36A) = Uanis(C39A) = Uanis(C38A) = Uanis(C37A) =
Uanis(C36B) = Uanis(C35B) = Uanis(C32B) = Uanis(C40B) = Uanis(C37B) =
Uanis(C38B) = Uanis(C39B) = Uanis(C33B) = Uanis(C31B) = Uanis(C34B)
Uanis(C43A) = Uanis(C47A) = Uanis(C45A) = Uanis(C41A) = Uanis(C44A) =
Uanis(C46A) = Uanis(C42A) = Uanis(C49A) = Uanis(C48A) = Uanis(C50A) =
Uanis(C42B) = Uanis(C43B) = Uanis(C41B) = Uanis(C46B) = Uanis(C47B) =
Uanis(C48B) = Uanis(C49B) = Uanis(C50B) = Uanis(C44B) = Uanis(C45B)
Uanis(C51A) = Uanis(C52A) = Uanis(C56A) = Uanis(C55A) = Uanis(C60A) =
Uanis(C59A) = Uanis(C58A) = Uanis(C53A) = Uanis(C54A) = Uanis(C57A) =
Uanis(C51B) = Uanis(C54B) = Uanis(C53B) = Uanis(C60B) = Uanis(C56B) =
Uanis(C55B) = Uanis(C57B) = Uanis(C58B) = Uanis(C52B) = Uanis(C59B)
Uanis(C26A) = Uanis(C24A) = Uanis(C25A) = Uanis(C26B) = Uanis(C25B) =
Uanis(C24B) = Uanis(C28A) = Uanis(C27A) = Uanis(C23A) = Uanis(C1B) =
Uanis(C27B) = Uanis(C23B) = Uanis(C28B) = Uanis(C5A) = Uanis(C3A) = Uanis(C6A)
= Uanis(C2A) = Uanis(C4A) = Uanis(C1A) = Uanis(C6B) = Uanis(C5B) = Uanis(C4B) =
Uanis(C3B) = Uanis(C2B) = Uanis(C7A) = Uanis(C7B) = Uanis(C8A) = Uanis(C8B) =
Uanis(C10A) = Uanis(C12A) = Uanis(C11A) = Uanis(C12B) = Uanis(C10B) =
Uanis(C11B) = Uanis(C9A) = Uanis(C9B) = Uanis(C16A) = Uanis(C21A) = Uanis(C14A)
= Uanis(C13A) = Uanis(C15A) = Uanis(C16B) = Uanis(C21B) = Uanis(C15B) =
Uanis(C13B) = Uanis(C14B) = Uanis(C17B) = Uanis(C17A) = Uanis(C20A) =
Uanis(C19A) = Uanis(C18A) = Uanis(C20B) = Uanis(C19B) = Uanis(C18B) =
Uanis(C22A) = Uanis(C22B)
Uanis(C73B) = Uanis(C74B) = Uanis(C75B) = Uanis(C76B) = Uanis(C72B) =
Uanis(C83B) = Uanis(C77B) = Uanis(C81B) = Uanis(C82B) = Uanis(C80B) =
Uanis(C78B) = Uanis(C79B) = Uanis(N72B) = Uanis(N73B) = Uanis(C73A) =
Uanis(C74A) = Uanis(C75A) = Uanis(C76A) = Uanis(C72A) = Uanis(C83A) =
Uanis(C77A) = Uanis(C78A) = Uanis(C82A) = Uanis(C79A) = Uanis(C80A) =
Uanis(N71A) = Uanis(N72A) = Uanis(C81A)
Uanis(C73A) = Uanis(C74A) = Uanis(C75A) = Uanis(C76A) = Uanis(C72A) =
Uanis(C83A) = Uanis(C77A) = Uanis(C78A) = Uanis(C82A) = Uanis(C79A) =
Uanis(C80A) = Uanis(C81A) = Uanis(N71A) = Uanis(N72A) = Uanis(C73B) =
Uanis(C74B) = Uanis(C75B) = Uanis(C76B) = Uanis(C72B) = Uanis(C83B) =
Uanis(C77B) = Uanis(C81B) = Uanis(C82B) = Uanis(C80B) = Uanis(C78B) =
Uanis(N72B) = Uanis(N73B) = Uanis(C79B)
Uanis(C69A) = Uanis(C68A) = Uanis(C67A) = Uanis(C63A) = Uanis(C61A) =
Uanis(C62A) = Uanis(C65A) = Uanis(C70A) = Uanis(C64A) = Uanis(C66A) =
Uanis(C62B) = Uanis(C61B) = Uanis(C63B) = Uanis(C67B) = Uanis(C66B) =
Uanis(C68B) = Uanis(C65B) = Uanis(C70B) = Uanis(C69B) = Uanis(C64B)
3. Others
 Sof(O2B)=Sof(Mn1B)=Sof(O3B)=Sof(O4B)=Sof(O1B)=Sof(Mn2B)=Sof(O5B)=Sof(C6B)=
 Sof(C5B)=Sof(H5BA)=Sof(C4B)=Sof(C3B)=Sof(H3B)=Sof(C2B)=Sof(C7B)=Sof(C8B)=
 Sof(H8BA)=Sof(H8BB)=Sof(C1B)=Sof(H1BA)=Sof(H1BB)=Sof(C27B)=Sof(C26B)=Sof(H26B)=
 Sof(C25B)=Sof(C24B)=Sof(H24B)=Sof(C23B)=Sof(C28B)=Sof(C22B)=Sof(H22C)=
 Sof(H22D)=Sof(C20B)=Sof(C19B)=Sof(H19B)=Sof(C18B)=Sof(C17B)=Sof(H17B)=
 Sof(C16B)=Sof(C21B)=Sof(C15B)=Sof(H15C)=Sof(H15D)=Sof(C13B)=Sof(C12B)=
 Sof(H12B)=Sof(C14B)=Sof(C9B)=Sof(C10B)=Sof(H10B)=Sof(C11B)=Sof(C42B)=Sof(H42C)=
 Sof(H42D)=Sof(C43B)=Sof(H43C)=Sof(H43D)=Sof(C41B)=Sof(C46B)=Sof(H46C)=
 Sof(H46D)=Sof(C47B)=Sof(H47B)=Sof(C48B)=Sof(H48B)=Sof(C49B)=Sof(H49B)=
 Sof(C50B)=Sof(H50C)=Sof(H50D)=Sof(C44B)=Sof(H44C)=Sof(H44D)=Sof(C45B)=
 Sof(H45B)=Sof(C36B)=Sof(H36C)=Sof(H36D)=Sof(C35B)=Sof(H35B)=Sof(C32B)=
 Sof(H32C)=Sof(H32D)=Sof(C40B)=Sof(H40C)=Sof(H40D)=Sof(C37B)=Sof(H37B)=
 Sof(C38B)=Sof(H38C)=Sof(H38D)=Sof(C39B)=Sof(H39B)=Sof(C33B)=Sof(H33C)=
 Sof(H33D)=Sof(C31B)=Sof(C34B)=Sof(H34C)=Sof(H34D)=Sof(C62B)=Sof(H62C)=
 Sof(H62D)=Sof(C61B)=Sof(C63B)=Sof(H63C)=Sof(H63D)=Sof(C67B)=Sof(H67B)=
 Sof(C66B)=Sof(H66C)=Sof(H66D)=Sof(C68B)=Sof(H68C)=Sof(H68D)=Sof(C65B)=
 Sof(H65B)=Sof(C70B)=Sof(H70C)=Sof(H70D)=Sof(C69B)=Sof(H69B)=Sof(C64B)=
 Sof(H64C)=Sof(H64D)=Sof(C51B)=Sof(C54B)=Sof(H54C)=Sof(H54D)=Sof(C53B)=
 Sof(H53C)=Sof(H53D)=Sof(C60B)=Sof(H60B)=Sof(C56B)=Sof(H56B)=Sof(H56C)=
 Sof(C55B)=Sof(H55C)=Sof(C57B)=Sof(H57C)=Sof(H57D)=Sof(C58B)=Sof(H58B)=
 Sof(C52B)=Sof(H52C)=Sof(H52D)=Sof(C59B)=Sof(H59C)=Sof(H59D)=Sof(C73A)=
 Sof(H73A)=Sof(C74A)=Sof(H74A)=Sof(C75A)=Sof(C76A)=Sof(C72A)=Sof(H72A)=
 Sof(C83A)=Sof(H83A)=Sof(C77A)=Sof(C78A)=Sof(C82A)=Sof(H82A)=Sof(C79A)=
 Sof(H79A)=Sof(C80A)=Sof(H80A)=Sof(C81A)=Sof(H81A)=Sof(N71A)=Sof(N72A)=Sof(H5B)=
 1-FVAR(1)
 Sof(Mn2A)=Sof(Mn1A)=Sof(O3A)=Sof(O1A)=Sof(O2A)=Sof(O5A)=Sof(O4A)=Sof(C16A)=
 Sof(C21A)=Sof(C8A)=Sof(H8AA)=Sof(H8AB)=Sof(C9A)=Sof(C14A)=Sof(C7A)=Sof(C20A)=
 Sof(C13A)=Sof(C19A)=Sof(H19A)=Sof(C5A)=Sof(H5AA)=Sof(C17A)=Sof(H17A)=Sof(C28A)=
 Sof(C3A)=Sof(H3A)=Sof(C15A)=Sof(H15A)=Sof(H15B)=Sof(C6A)=Sof(C22A)=Sof(H22A)=
 Sof(H22B)=Sof(C2A)=Sof(C27A)=Sof(C4A)=Sof(C1A)=Sof(H1AA)=Sof(H1AB)=Sof(C32A)=
 Sof(H32A)=Sof(H32B)=Sof(C10A)=Sof(H10A)=Sof(C26A)=Sof(H26A)=Sof(C18A)=
 Sof(C23A)=Sof(C12A)=Sof(H12A)=Sof(C24A)=Sof(H24A)=Sof(C35A)=Sof(H35A)=
 Sof(C31A)=Sof(C33A)=Sof(H33A)=Sof(H33B)=Sof(C34A)=Sof(H34A)=Sof(H34B)=
 Sof(C40A)=Sof(H40A)=Sof(H40B)=Sof(C11A)=Sof(C43A)=Sof(H43A)=Sof(H43B)=
 Sof(C25A)=Sof(C36A)=Sof(H36A)=Sof(H36B)=Sof(C47A)=Sof(H47A)=Sof(C45A)=
 Sof(H45A)=Sof(C41A)=Sof(C39A)=Sof(H39A)=Sof(C38A)=Sof(H38A)=Sof(H38B)=
 Sof(C37A)=Sof(H37A)=Sof(C44A)=Sof(H44A)=Sof(H44B)=Sof(C46A)=Sof(H46A)=
 Sof(H46B)=Sof(C42A)=Sof(H42A)=Sof(H42B)=Sof(C49A)=Sof(H49A)=Sof(C48A)=
 Sof(H48A)=Sof(C50A)=Sof(H50A)=Sof(H50B)=Sof(C69A)=Sof(H69A)=Sof(C68A)=
 Sof(H68A)=Sof(H68B)=Sof(C67A)=Sof(H67A)=Sof(C63A)=Sof(H63A)=Sof(H63B)=
 Sof(C61A)=Sof(C62A)=Sof(H62A)=Sof(H62B)=Sof(C65A)=Sof(H65A)=Sof(C70A)=
 Sof(H70A)=Sof(H70B)=Sof(C64A)=Sof(H64A)=Sof(H64B)=Sof(C66A)=Sof(H66A)=
 Sof(H66B)=Sof(C51A)=Sof(C52A)=Sof(H52A)=Sof(H52B)=Sof(C56A)=Sof(H56A)=
 Sof(C55A)=Sof(H55A)=Sof(H55B)=Sof(C60A)=Sof(H60A)=Sof(C59A)=Sof(H59A)=
 Sof(H59B)=Sof(C58A)=Sof(H58A)=Sof(C53A)=Sof(H53A)=Sof(H53B)=Sof(C54A)=
 Sof(H54A)=Sof(H54B)=Sof(C57A)=Sof(H57A)=Sof(H57B)=Sof(C73B)=Sof(H73B)=
 Sof(C74B)=Sof(H74B)=Sof(C75B)=Sof(C76B)=Sof(C72B)=Sof(H72B)=Sof(C83B)=
 Sof(H83B)=Sof(C77B)=Sof(C81B)=Sof(C82B)=Sof(H82B)=Sof(C80B)=Sof(H80B)=
 Sof(C78B)=Sof(H78B)=Sof(C79B)=Sof(H79B)=Sof(N72B)=Sof(N73B)=Sof(H5A)=FVAR(1)
4.a Free rotating group:
 C69A(C68A,C67A,C63A,C61A,C62A,C65A,C70A,C64A,C66A), C62B(C61B,C63B,C67B,C66B,
 C68B,C65B,C70B,C69B,C64B), C51A(C52A,C56A,C55A,C60A,C59A,C58A,C53A,C54A,C57A),
 C51B(C54B,C53B,C60B,C56B,C55B,C57B,C58B,C52B,C59B), C73B(C74B,C75B,C76B,C72B,
 C83B,C77B,C81B,C82B,C80B,C78B,C79B,N72B,N73B), C73A(C74A,C75A,C76A,C72A,C83A,
 C77A,C78A,C82A,C79A,C80A,C81A,N71A,N72A,H5A,H5B)
4.b Ternary CH refined with riding coordinates:
 C35A(H35A), C47A(H47A), C45A(H45A), C39A(H39A), C37A(H37A), C49A(H49A),
 C47B(H47B), C49B(H49B), C45B(H45B), C35B(H35B), C37B(H37B), C39B(H39B),
 C69A(H69A), C67A(H67A), C65A(H65A), C67B(H67B), C65B(H65B), C69B(H69B),
 C56A(H56A), C60A(H60A), C58A(H58A), C60B(H60B), C55B(H55C), C58B(H58B)
4.c Secondary CH2 refined with riding coordinates:
 C8A(H8AA,H8AB), C15A(H15A,H15B), C22A(H22A,H22B), C1A(H1AA,H1AB), C32A(H32A,
 H32B), C33A(H33A,H33B), C34A(H34A,H34B), C40A(H40A,H40B), C43A(H43A,H43B),
 C36A(H36A,H36B), C38A(H38A,H38B), C44A(H44A,H44B), C46A(H46A,H46B), C42A(H42A,
 H42B), C50A(H50A,H50B), C8B(H8BA,H8BB), C1B(H1BA,H1BB), C22B(H22C,H22D),
 C15B(H15C,H15D), C42B(H42C,H42D), C43B(H43C,H43D), C46B(H46C,H46D), C50B(H50C,
 H50D), C44B(H44C,H44D), C36B(H36C,H36D), C32B(H32C,H32D), C40B(H40C,H40D),
 C38B(H38C,H38D), C33B(H33C,H33D), C34B(H34C,H34D), C68A(H68A,H68B), C63A(H63A,
 H63B), C62A(H62A,H62B), C70A(H70A,H70B), C64A(H64A,H64B), C66A(H66A,H66B),
 C62B(H62C,H62D), C63B(H63C,H63D), C66B(H66C,H66D), C68B(H68C,H68D), C70B(H70C,
 H70D), C64B(H64C,H64D), C52A(H52A,H52B), C55A(H55A,H55B), C59A(H59A,H59B),
 C53A(H53A,H53B), C54A(H54A,H54B), C57A(H57A,H57B), C54B(H54C,H54D), C53B(H53C,
 H53D), C56B(H56B,H56C), C57B(H57C,H57D), C52B(H52C,H52D), C59B(H59C,H59D)
4.d Aromatic/amide H refined with riding coordinates:
 C19A(H19A), C5A(H5AA), C17A(H17A), C3A(H3A), C10A(H10A), C26A(H26A),
 C12A(H12A), C24A(H24A), C48A(H48A), C5B(H5BA), C3B(H3B), C26B(H26B),
 C24B(H24B), C19B(H19B), C17B(H17B), C12B(H12B), C10B(H10B), C48B(H48B),
 C73B(H73B), C74B(H74B), C72B(H72B), C83B(H83B), C82B(H82B), C80B(H80B),
 C78B(H78B), C79B(H79B), C73A(H73A), C74A(H74A), C72A(H72A), C83A(H83A),
 C82A(H82A), C79A(H79A), C80A(H80A), C81A(H81A)
;
_atom_sites_solution_hydrogens   mixed
_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
Mn2A Mn 0.5291(2) 0.45841(14) 0.5458(3) 0.0651(3) Uani 0.567(3) 1 d D . P A 1
Mn1A Mn 0.4043(8) 0.42626(16) 0.43106(16) 0.0651(3) Uani 0.567(3) 1 d D . P A 1
O3A O 0.4762(12) 0.4778(4) 0.3919(5) 0.0640(6) Uani 0.567(3) 1 d D . P A 1
O1A O 0.3359(11) 0.3730(4) 0.4625(4) 0.0640(6) Uani 0.567(3) 1 d D . P A 1
O2A O 0.5354(14) 0.4087(8) 0.4722(8) 0.0640(6) Uani 0.567(3) 1 d D . P A 1
O5A O 0.3939(7) 0.4814(3) 0.4931(4) 0.0640(6) Uani 0.567(3) 1 d D . P A 1
O4A O 0.2781(9) 0.4452(4) 0.3882(3) 0.0640(6) Uani 0.567(3) 1 d D . P A 1
C16A C 0.6296(9) 0.4603(5) 0.3468(5) 0.0641(5) Uani 0.567(3) 1 d D . P A 1
C21A C 0.5278(9) 0.4769(7) 0.3443(5) 0.0641(5) Uani 0.567(3) 1 d D . P A 1
C8A C 0.497(3) 0.3075(14) 0.4973(13) 0.0641(5) Uani 0.567(3) 1 d D . P A 1
H8AA H 0.477169 0.333477 0.523538 0.077 Uiso 0.567(3) 1 calc R U P A 1
H8AB H 0.521677 0.278682 0.521078 0.077 Uiso 0.567(3) 1 calc R U P A 1
C9A C 0.582(2) 0.3261(11) 0.4668(17) 0.0641(5) Uani 0.567(3) 1 d D . P A 1
C14A C 0.5953(17) 0.3743(6) 0.4515(12) 0.0641(5) Uani 0.567(3) 1 d D . P A 1
C7A C 0.333(2) 0.3283(6) 0.4365(11) 0.0641(5) Uani 0.567(3) 1 d D . P A 1
C20A C 0.4561(9) 0.4913(6) 0.2962(5) 0.0641(5) Uani 0.567(3) 1 d D . P A 1
C13A C 0.6722(11) 0.3906(4) 0.4214(6) 0.0641(5) Uani 0.567(3) 1 d D . P A 1
C19A C 0.4959(8) 0.4907(4) 0.2438(5) 0.0641(5) Uani 0.567(3) 1 d D . P A 1
H19A H 0.453514 0.500787 0.210324 0.077 Uiso 0.567(3) 1 calc R U P A 1
C5A C 0.3951(13) 0.2445(6) 0.4377(6) 0.0641(5) Uani 0.567(3) 1 d D . P A 1
H5AA H 0.443761 0.221043 0.453713 0.077 Uiso 0.567(3) 1 calc R U P A 1
C17A C 0.6521(9) 0.4580(4) 0.2887(4) 0.0641(5) Uani 0.567(3) 1 d D . P A 1
H17A H 0.714255 0.441905 0.282968 0.077 Uiso 0.567(3) 1 calc R U P A 1
C28A C 0.2540(11) 0.4282(4) 0.3337(4) 0.0641(5) Uani 0.567(3) 1 d D . P A 1
C3A C 0.2490(12) 0.2637(4) 0.3738(6) 0.0641(5) Uani 0.567(3) 1 d D . P A 1
H3A H 0.195802 0.254589 0.344855 0.077 Uiso 0.567(3) 1 calc R U P A 1
C15A C 0.6888(13) 0.4442(5) 0.4037(6) 0.0641(5) Uani 0.567(3) 1 d D . P A 1
H15A H 0.669502 0.466116 0.434502 0.077 Uiso 0.567(3) 1 calc R U P A 1
H15B H 0.762688 0.449052 0.400986 0.077 Uiso 0.567(3) 1 calc R U P A 1
C6A C 0.4053(16) 0.2925(6) 0.4576(7) 0.0641(5) Uani 0.567(3) 1 d D . P A 1
C22A C 0.3437(9) 0.5034(5) 0.2967(7) 0.0641(5) Uani 0.567(3) 1 d D . P A 1
H22A H 0.322499 0.527512 0.265839 0.077 Uiso 0.567(3) 1 calc R U P A 1
H22B H 0.333151 0.518825 0.333993 0.077 Uiso 0.567(3) 1 calc R U P A 1
C2A C 0.2553(16) 0.3131(5) 0.3931(7) 0.0641(5) Uani 0.567(3) 1 d D . P A 1
C27A C 0.2004(10) 0.3827(4) 0.3222(4) 0.0641(5) Uani 0.567(3) 1 d D . P A 1
C4A C 0.3191(12) 0.2280(5) 0.3961(6) 0.0641(5) Uani 0.567(3) 1 d D . P A 1
C1A C 0.1746(11) 0.3516(4) 0.3720(5) 0.0641(5) Uani 0.567(3) 1 d D . P A 1
H1AA H 0.109113 0.334419 0.360520 0.077 Uiso 0.567(3) 1 calc R U P A 1
H1AB H 0.164015 0.373782 0.404494 0.077 Uiso 0.567(3) 1 calc R U P A 1
C32A C 0.232(3) 0.1684(7) 0.3230(17) 0.0886(11) Uani 0.567(3) 1 d D . P A 1
H32A H 0.250183 0.189719 0.291438 0.106 Uiso 0.567(3) 1 calc R U P A 1
H32B H 0.163987 0.178902 0.333135 0.106 Uiso 0.567(3) 1 calc R U P A 1
C10A C 0.6578(8) 0.2928(4) 0.4541(5) 0.0641(5) Uani 0.567(3) 1 d D . P A 1
H10A H 0.654355 0.260035 0.468159 0.077 Uiso 0.567(3) 1 calc R U P A 1
C26A C 0.1732(9) 0.3689(4) 0.2660(4) 0.0641(5) Uani 0.567(3) 1 d D . P A 1
H26A H 0.136752 0.338853 0.258651 0.077 Uiso 0.567(3) 1 calc R U P A 1
C18A C 0.5952(8) 0.4761(4) 0.2385(5) 0.0641(5) Uani 0.567(3) 1 d D . P A 1
C23A C 0.2770(10) 0.4568(4) 0.2878(5) 0.0641(5) Uani 0.567(3) 1 d D . P A 1
C12A C 0.7449(9) 0.3547(3) 0.4062(5) 0.0641(5) Uani 0.567(3) 1 d D . P A 1
H12A H 0.799070 0.364537 0.385095 0.077 Uiso 0.567(3) 1 calc R U P A 1
C24A C 0.2504(9) 0.4408(4) 0.2317(5) 0.0641(5) Uani 0.567(3) 1 d D . P A 1
H24A H 0.269451 0.460322 0.200888 0.077 Uiso 0.567(3) 1 calc R U P A 1
C35A C 0.2267(14) 0.1146(6) 0.3033(9) 0.0886(11) Uani 0.567(3) 1 d D . P A 1
H35A H 0.177987 0.110359 0.267608 0.106 Uiso 0.567(3) 1 calc R U P A 1
C31A C 0.3112(16) 0.1739(6) 0.3752(11) 0.0886(11) Uani 0.567(3) 1 d D . P A 1
C33A C 0.2770(13) 0.1458(5) 0.4261(10) 0.0886(11) Uani 0.567(3) 1 d D . P A 1
H33A H 0.210978 0.159162 0.435659 0.106 Uiso 0.567(3) 1 calc R U P A 1
H33B H 0.328161 0.149974 0.460153 0.106 Uiso 0.567(3) 1 calc R U P A 1
C34A C 0.4168(14) 0.1527(4) 0.3648(7) 0.0886(11) Uani 0.567(3) 1 d D . P A 1
H34A H 0.442591 0.170103 0.332082 0.106 Uiso 0.567(3) 1 calc R U P A 1
H34B H 0.466191 0.157923 0.399370 0.106 Uiso 0.567(3) 1 calc R U P A 1
C40A C 0.1911(12) 0.0856(5) 0.3544(6) 0.0886(11) Uani 0.567(3) 1 d D . P A 1
H40A H 0.184252 0.050292 0.343692 0.106 Uiso 0.567(3) 1 calc R U P A 1
H40B H 0.122677 0.097677 0.361554 0.106 Uiso 0.567(3) 1 calc R U P A 1
C11A C 0.7359(8) 0.3043(3) 0.4229(5) 0.0641(5) Uani 0.567(3) 1 d D . P A 1
C43A C 0.7649(12) 0.2190(5) 0.3844(11) 0.0906(10) Uani 0.567(3) 1 d D . P A 1
H43A H 0.726475 0.226879 0.346622 0.109 Uiso 0.567(3) 1 calc R U P A 1
H43B H 0.715537 0.206708 0.409959 0.109 Uiso 0.567(3) 1 calc R U P A 1
C25A C 0.1970(9) 0.3972(3) 0.2190(5) 0.0641(5) Uani 0.567(3) 1 d D . P A 1
C36A C 0.3314(11) 0.0890(4) 0.2974(6) 0.0886(11) Uani 0.567(3) 1 d D . P A 1
H36A H 0.320669 0.053103 0.291780 0.106 Uiso 0.567(3) 1 calc R U P A 1
H36B H 0.360469 0.102261 0.263329 0.106 Uiso 0.567(3) 1 calc R U P A 1
C47A C 0.8424(11) 0.1788(5) 0.3764(7) 0.0906(10) Uani 0.567(3) 1 d D . P A 1
H47A H 0.805522 0.148703 0.360262 0.109 Uiso 0.567(3) 1 calc R U P A 1
C45A C 0.9669(11) 0.2464(5) 0.3585(7) 0.0906(10) Uani 0.567(3) 1 d D . P A 1
H45A H 1.015029 0.259404 0.331956 0.109 Uiso 0.567(3) 1 calc R U P A 1
C41A C 0.8144(11) 0.2653(4) 0.4097(7) 0.0906(10) Uani 0.567(3) 1 d D . P A 1
C39A C 0.2649(11) 0.0901(4) 0.4112(7) 0.0886(11) Uani 0.567(3) 1 d D . P A 1
H39A H 0.238388 0.071303 0.443242 0.106 Uiso 0.567(3) 1 calc R U P A 1
C38A C 0.3671(13) 0.0715(5) 0.3996(7) 0.0886(11) Uani 0.567(3) 1 d D . P A 1
H38A H 0.415838 0.075244 0.434746 0.106 Uiso 0.567(3) 1 calc R U P A 1
H38B H 0.361824 0.035862 0.390230 0.106 Uiso 0.567(3) 1 calc R U P A 1
C37A C 0.4069(12) 0.0980(4) 0.3517(6) 0.0886(11) Uani 0.567(3) 1 d D . P A 1
H37A H 0.475453 0.084348 0.345504 0.106 Uiso 0.567(3) 1 calc R U P A 1
C44A C 0.8754(11) 0.2502(5) 0.4655(6) 0.0906(10) Uani 0.567(3) 1 d D . P A 1
H44A H 0.828357 0.236635 0.491803 0.109 Uiso 0.567(3) 1 calc R U P A 1
H44B H 0.909053 0.279677 0.484091 0.109 Uiso 0.567(3) 1 calc R U P A 1
C46A C 0.9115(11) 0.1990(5) 0.3314(7) 0.0906(10) Uani 0.567(3) 1 d D . P A 1
H46A H 0.869404 0.207471 0.295019 0.109 Uiso 0.567(3) 1 calc R U P A 1
H46B H 0.962470 0.173842 0.323200 0.109 Uiso 0.567(3) 1 calc R U P A 1
C42A C 0.8880(10) 0.2849(5) 0.3673(7) 0.0906(10) Uani 0.567(3) 1 d D . P A 1
H42A H 0.848628 0.293063 0.329918 0.109 Uiso 0.567(3) 1 calc R U P A 1
H42B H 0.922199 0.315304 0.382985 0.109 Uiso 0.567(3) 1 calc R U P A 1
C49A C 0.9561(10) 0.2117(4) 0.4563(7) 0.0906(10) Uani 0.567(3) 1 d D . P A 1
H49A H 0.996987 0.203166 0.493606 0.109 Uiso 0.567(3) 1 calc R U P A 1
C48A C 0.8998(11) 0.1664(5) 0.4303(6) 0.0906(10) Uani 0.567(3) 1 d D . P A 1
H48A H 0.902383 0.134588 0.447419 0.109 Uiso 0.567(3) 1 calc R U P A 1
C50A C 1.0254(12) 0.2303(5) 0.4132(6) 0.0906(10) Uani 0.567(3) 1 d D . P A 1
H50A H 1.066389 0.258380 0.430241 0.109 Uiso 0.567(3) 1 calc R U P A 1
H50B H 1.073277 0.203673 0.405094 0.109 Uiso 0.567(3) 1 calc R U P A 1
O2B O 0.5273(18) 0.4100(11) 0.4708(10) 0.0640(6) Uani 0.433(3) 1 d D . P A 2
Mn1B Mn 0.4002(10) 0.4289(2) 0.4244(2) 0.0651(3) Uani 0.433(3) 1 d D . P A 2
O3B O 0.4786(16) 0.4824(6) 0.3972(6) 0.0640(6) Uani 0.433(3) 1 d D . P A 2
O4B O 0.2818(12) 0.4462(6) 0.3760(4) 0.0640(6) Uani 0.433(3) 1 d D . P A 2
O1B O 0.3335(14) 0.3732(5) 0.4514(5) 0.0640(6) Uani 0.433(3) 1 d D . P A 2
Mn2B Mn 0.5510(3) 0.46112(18) 0.5445(3) 0.0651(3) Uani 0.433(3) 1 d D . P A 2
O5B O 0.4014(9) 0.4745(4) 0.4991(5) 0.0640(6) Uani 0.433(3) 1 d D . P A 2
C6B C 0.413(2) 0.2927(7) 0.4531(10) 0.0641(5) Uani 0.433(3) 1 d D . P A 2
C5B C 0.4074(17) 0.2456(8) 0.4298(8) 0.0641(5) Uani 0.433(3) 1 d D . P A 2
H5BA H 0.458338 0.222175 0.443133 0.077 Uiso 0.433(3) 1 calc R U P A 2
C4B C 0.3307(16) 0.2316(7) 0.3877(8) 0.0641(5) Uani 0.433(3) 1 d D . P A 2
C3B C 0.2624(16) 0.2679(6) 0.3645(8) 0.0641(5) Uani 0.433(3) 1 d D . P A 2
H3B H 0.215514 0.259250 0.332131 0.077 Uiso 0.433(3) 1 calc R U P A 2
C2B C 0.259(2) 0.3158(6) 0.3858(9) 0.0641(5) Uani 0.433(3) 1 d D . P A 2
C7B C 0.337(3) 0.3264(8) 0.4315(14) 0.0641(5) Uani 0.433(3) 1 d D . P A 2
C8B C 0.499(3) 0.3096(18) 0.4967(16) 0.0641(5) Uani 0.433(3) 1 d D . P A 2
H8BA H 0.476814 0.338154 0.518700 0.077 Uiso 0.433(3) 1 calc R U P A 2
H8BB H 0.519884 0.282614 0.523986 0.077 Uiso 0.433(3) 1 calc R U P A 2
C1B C 0.1847(15) 0.3537(6) 0.3567(6) 0.0641(5) Uani 0.433(3) 1 d D . P A 2
H1BA H 0.121836 0.336270 0.340497 0.077 Uiso 0.433(3) 1 calc R U P A 2
H1BB H 0.165264 0.376838 0.386388 0.077 Uiso 0.433(3) 1 calc R U P A 2
C27B C 0.2243(13) 0.3830(5) 0.3098(5) 0.0641(5) Uani 0.433(3) 1 d D . P A 2
C26B C 0.2082(12) 0.3672(5) 0.2527(5) 0.0641(5) Uani 0.433(3) 1 d D . P A 2
H26B H 0.174360 0.336618 0.244634 0.077 Uiso 0.433(3) 1 calc R U P A 2
C25B C 0.2396(12) 0.3943(4) 0.2067(6) 0.0641(5) Uani 0.433(3) 1 d D . P A 2
C24B C 0.2855(11) 0.4399(5) 0.2208(6) 0.0641(5) Uani 0.433(3) 1 d D . P A 2
H24B H 0.305435 0.460004 0.190682 0.077 Uiso 0.433(3) 1 calc R U P A 2
C23B C 0.3031(12) 0.4567(5) 0.2768(6) 0.0641(5) Uani 0.433(3) 1 d D . P A 2
C28B C 0.2736(15) 0.4298(5) 0.3219(5) 0.0641(5) Uani 0.433(3) 1 d D . P A 2
C22B C 0.3653(11) 0.5040(6) 0.2890(9) 0.0641(5) Uani 0.433(3) 1 d D . P A 2
H22C H 0.345296 0.528814 0.258731 0.077 Uiso 0.433(3) 1 calc R U P A 2
H22D H 0.351840 0.518043 0.326535 0.077 Uiso 0.433(3) 1 calc R U P A 2
C20B C 0.4763(12) 0.4919(8) 0.2901(7) 0.0641(5) Uani 0.433(3) 1 d D . P A 2
C19B C 0.5296(10) 0.4929(6) 0.2437(7) 0.0641(5) Uani 0.433(3) 1 d D . P A 2
H19B H 0.496304 0.505084 0.208401 0.077 Uiso 0.433(3) 1 calc R U P A 2
C18B C 0.6293(11) 0.4772(5) 0.2451(6) 0.0641(5) Uani 0.433(3) 1 d D . P A 2
C17B C 0.6789(11) 0.4610(5) 0.2986(6) 0.0641(5) Uani 0.433(3) 1 d D . P A 2
H17B H 0.749016 0.452123 0.305239 0.077 Uiso 0.433(3) 1 calc R U P A 2
C16B C 0.6097(11) 0.4599(7) 0.3411(6) 0.0641(5) Uani 0.433(3) 1 d D . P A 2
C21B C 0.5107(12) 0.4772(9) 0.3456(6) 0.0641(5) Uani 0.433(3) 1 d D . P A 2
C15B C 0.6760(17) 0.4420(6) 0.3949(8) 0.0641(5) Uani 0.433(3) 1 d D . P A 2
H15C H 0.661898 0.463483 0.427362 0.077 Uiso 0.433(3) 1 calc R U P A 2
H15D H 0.748473 0.447148 0.388798 0.077 Uiso 0.433(3) 1 calc R U P A 2
C13B C 0.6642(14) 0.3881(6) 0.4137(7) 0.0641(5) Uani 0.433(3) 1 d D . P A 2
C12B C 0.7276(12) 0.3530(4) 0.3889(6) 0.0641(5) Uani 0.433(3) 1 d D . P A 2
H12B H 0.777403 0.363300 0.364974 0.077 Uiso 0.433(3) 1 calc R U P A 2
C14B C 0.593(2) 0.3776(7) 0.4507(15) 0.0641(5) Uani 0.433(3) 1 d D . P A 2
C9B C 0.585(3) 0.3239(14) 0.464(2) 0.0641(5) Uani 0.433(3) 1 d D . P A 2
C10B C 0.6429(11) 0.2894(5) 0.4363(6) 0.0641(5) Uani 0.433(3) 1 d D . P A 2
H10B H 0.631793 0.255220 0.442560 0.077 Uiso 0.433(3) 1 calc R U P A 2
C11B C 0.7136(11) 0.3025(4) 0.4012(6) 0.0641(5) Uani 0.433(3) 1 d D . P A 2
C42B C 0.7767(14) 0.2723(6) 0.3092(7) 0.0906(10) Uani 0.433(3) 1 d D . P A 2
H42C H 0.705240 0.267057 0.292104 0.109 Uiso 0.433(3) 1 calc R U P A 2
H42D H 0.795938 0.306622 0.300880 0.109 Uiso 0.433(3) 1 calc R U P A 2
C43B C 0.7411(16) 0.2144(6) 0.3797(13) 0.0906(10) Uani 0.433(3) 1 d D . P A 2
H43C H 0.671028 0.213429 0.359289 0.109 Uiso 0.433(3) 1 calc R U P A 2
H43D H 0.736489 0.206451 0.420623 0.109 Uiso 0.433(3) 1 calc R U P A 2
C41B C 0.7829(14) 0.2651(6) 0.3757(8) 0.0906(10) Uani 0.433(3) 1 d D . P A 2
C46B C 0.7980(15) 0.1849(6) 0.2886(8) 0.0906(10) Uani 0.433(3) 1 d D . P A 2
H46C H 0.725634 0.184559 0.271684 0.109 Uiso 0.433(3) 1 calc R U P A 2
H46D H 0.835634 0.159193 0.269380 0.109 Uiso 0.433(3) 1 calc R U P A 2
C47B C 0.8061(15) 0.1753(7) 0.3541(8) 0.0906(10) Uani 0.433(3) 1 d D . P A 2
H47B H 0.777437 0.141965 0.361056 0.109 Uiso 0.433(3) 1 calc R U P A 2
C48B C 0.9122(13) 0.1776(6) 0.3810(9) 0.0906(10) Uani 0.433(3) 1 d D . P A 2
H48B H 0.947250 0.150668 0.400390 0.109 Uiso 0.433(3) 1 calc R U P A 2
C49B C 0.9602(15) 0.2290(6) 0.3739(8) 0.0906(10) Uani 0.433(3) 1 d D . P A 2
H49B H 1.032476 0.230414 0.392298 0.109 Uiso 0.433(3) 1 calc R U P A 2
C50B C 0.9530(15) 0.2385(7) 0.3101(8) 0.0906(10) Uani 0.433(3) 1 d D . P A 2
H50C H 0.982456 0.271383 0.303582 0.109 Uiso 0.433(3) 1 calc R U P A 2
H50D H 0.994536 0.213568 0.292269 0.109 Uiso 0.433(3) 1 calc R U P A 2
C44B C 0.8930(12) 0.2664(6) 0.4002(9) 0.0906(10) Uani 0.433(3) 1 d D . P A 2
H44C H 0.897182 0.260287 0.442183 0.109 Uiso 0.433(3) 1 calc R U P A 2
H44D H 0.920393 0.299841 0.394655 0.109 Uiso 0.433(3) 1 calc R U P A 2
C45B C 0.8466(13) 0.2368(5) 0.2813(9) 0.0906(10) Uani 0.433(3) 1 d D . P A 2
H45B H 0.845852 0.244730 0.239499 0.109 Uiso 0.433(3) 1 calc R U P A 2
C36B C 0.3226(14) 0.1009(6) 0.2810(8) 0.0886(11) Uani 0.433(3) 1 d D . P A 2
H36C H 0.323975 0.067061 0.265039 0.106 Uiso 0.433(3) 1 calc R U P A 2
H36D H 0.325021 0.124775 0.249208 0.106 Uiso 0.433(3) 1 calc R U P A 2
C35B C 0.4150(15) 0.1088(5) 0.3274(8) 0.0886(11) Uani 0.433(3) 1 d D . P A 2
H35B H 0.479903 0.100991 0.310813 0.106 Uiso 0.433(3) 1 calc R U P A 2
C32B C 0.4168(18) 0.1628(5) 0.3476(9) 0.0886(11) Uani 0.433(3) 1 d D . P A 2
H32C H 0.424506 0.184763 0.314536 0.106 Uiso 0.433(3) 1 calc R U P A 2
H32D H 0.476205 0.168031 0.376802 0.106 Uiso 0.433(3) 1 calc R U P A 2
C40B C 0.4050(16) 0.0763(6) 0.3774(8) 0.0886(11) Uani 0.433(3) 1 d D . P A 2
H40C H 0.465458 0.080741 0.406109 0.106 Uiso 0.433(3) 1 calc R U P A 2
H40D H 0.403681 0.041460 0.364547 0.106 Uiso 0.433(3) 1 calc R U P A 2
C37B C 0.2234(19) 0.1087(7) 0.3108(11) 0.0886(11) Uani 0.433(3) 1 d D . P A 2
H37B H 0.162559 0.104023 0.281659 0.106 Uiso 0.433(3) 1 calc R U P A 2
C38B C 0.2079(16) 0.0782(6) 0.3655(9) 0.0886(11) Uani 0.433(3) 1 d D . P A 2
H38C H 0.147545 0.090076 0.383212 0.106 Uiso 0.433(3) 1 calc R U P A 2
H38D H 0.198943 0.042728 0.356183 0.106 Uiso 0.433(3) 1 calc R U P A 2
C39B C 0.3077(16) 0.0872(6) 0.4059(9) 0.0886(11) Uani 0.433(3) 1 d D . P A 2
H39B H 0.307183 0.066019 0.440883 0.106 Uiso 0.433(3) 1 calc R U P A 2
C33B C 0.238(4) 0.1639(9) 0.323(2) 0.0886(11) Uani 0.433(3) 1 d D . P A 2
H33C H 0.258377 0.180167 0.288265 0.106 Uiso 0.433(3) 1 calc R U P A 2
H33D H 0.171423 0.178114 0.330687 0.106 Uiso 0.433(3) 1 calc R U P A 2
C31B C 0.317(2) 0.1760(8) 0.3737(14) 0.0886(11) Uani 0.433(3) 1 d D . P A 2
C34B C 0.3042(17) 0.1419(6) 0.4238(12) 0.0886(11) Uani 0.433(3) 1 d D . P A 2
H34C H 0.237996 0.148836 0.438468 0.106 Uiso 0.433(3) 1 calc R U P A 2
H34D H 0.359345 0.148384 0.455234 0.106 Uiso 0.433(3) 1 calc R U P A 2
C69A C 0.0393(6) 0.4054(3) 0.0687(3) 0.1101(13) Uani 0.567(3) 1 d G U P A 1
H69A H -0.022511 0.425682 0.055880 0.132 Uiso 0.567(3) 1 calc R U P A 1
C68A C 0.1249(7) 0.4173(3) 0.0312(3) 0.1101(13) Uani 0.567(3) 1 d G U P A 1
H68A H 0.142271 0.452816 0.034590 0.132 Uiso 0.567(3) 1 calc R U P A 1
H68B H 0.101174 0.410141 -0.009598 0.132 Uiso 0.567(3) 1 calc R U P A 1
C67A C 0.2202(6) 0.3861(3) 0.0508(3) 0.1101(13) Uani 0.567(3) 1 d G U P A 1
H67A H 0.275679 0.393918 0.026306 0.132 Uiso 0.567(3) 1 calc R U P A 1
C63A C 0.2569(5) 0.3978(3) 0.1141(4) 0.1101(13) Uani 0.567(3) 1 d G U P A 1
H63A H 0.318568 0.378043 0.126925 0.132 Uiso 0.567(3) 1 calc R U P A 1
H63B H 0.275250 0.433184 0.118117 0.132 Uiso 0.567(3) 1 calc R U P A 1
C61A C 0.1716(7) 0.3857(3) 0.1519(2) 0.1101(13) Uani 0.567(3) 1 d G U P A 1
C62A C 0.1443(8) 0.3306(3) 0.1459(3) 0.1101(13) Uani 0.567(3) 1 d G U P A 1
H62A H 0.089789 0.322525 0.170377 0.132 Uiso 0.567(3) 1 calc R U P A 1
H62B H 0.205029 0.310271 0.158946 0.132 Uiso 0.567(3) 1 calc R U P A 1
C65A C 0.1072(7) 0.3187(2) 0.0826(3) 0.1101(13) Uani 0.567(3) 1 d G U P A 1
H65A H 0.089571 0.282898 0.078723 0.132 Uiso 0.567(3) 1 calc R U P A 1
C70A C 0.0122(6) 0.3500(3) 0.0629(4) 0.1101(13) Uani 0.567(3) 1 d G U P A 1
H70A H -0.043196 0.342071 0.086764 0.132 Uiso 0.567(3) 1 calc R U P A 1
H70B H -0.012357 0.342223 0.022332 0.132 Uiso 0.567(3) 1 calc R U P A 1
C64A C 0.0765(7) 0.4170(3) 0.1320(3) 0.1101(13) Uani 0.567(3) 1 d G U P A 1
H64A H 0.021451 0.409581 0.156326 0.132 Uiso 0.567(3) 1 calc R U P A 1
H64B H 0.093444 0.452498 0.136156 0.132 Uiso 0.567(3) 1 calc R U P A 1
C66A C 0.1927(7) 0.3310(3) 0.0450(3) 0.1101(13) Uani 0.567(3) 1 d G U P A 1
H66A H 0.253809 0.310681 0.057294 0.132 Uiso 0.567(3) 1 calc R U P A 1
H66B H 0.169518 0.323092 0.004300 0.132 Uiso 0.567(3) 1 calc R U P A 1
C62B C 0.1903(10) 0.3200(4) 0.1426(4) 0.1101(13) Uani 0.433(3) 1 d G U P A 2
H62C H 0.123430 0.318725 0.158178 0.132 Uiso 0.433(3) 1 calc R U P A 2
H62D H 0.238065 0.297682 0.165956 0.132 Uiso 0.433(3) 1 calc R U P A 2
C61B C 0.2321(9) 0.3731(4) 0.1464(3) 0.1101(13) Uani 0.433(3) 1 d G U P A 2
C63B C 0.3366(7) 0.3746(4) 0.1227(4) 0.1101(13) Uani 0.433(3) 1 d G U P A 2
H63C H 0.385332 0.352697 0.145895 0.132 Uiso 0.433(3) 1 calc R U P A 2
H63D H 0.364141 0.408622 0.125412 0.132 Uiso 0.433(3) 1 calc R U P A 2
C67B C 0.3245(7) 0.3576(4) 0.0595(4) 0.1101(13) Uani 0.433(3) 1 d G U P A 2
H67B H 0.392402 0.358567 0.044147 0.132 Uiso 0.433(3) 1 calc R U P A 2
C66B C 0.2824(9) 0.3045(3) 0.0558(5) 0.1101(13) Uani 0.433(3) 1 d G U P A 2
H66C H 0.274937 0.293213 0.015331 0.132 Uiso 0.433(3) 1 calc R U P A 2
H66D H 0.330705 0.282079 0.078541 0.132 Uiso 0.433(3) 1 calc R U P A 2
C68B C 0.2491(9) 0.3921(4) 0.0237(4) 0.1101(13) Uani 0.433(3) 1 d G U P A 2
H68C H 0.276042 0.426254 0.025591 0.132 Uiso 0.433(3) 1 calc R U P A 2
H68D H 0.241449 0.381486 -0.017088 0.132 Uiso 0.433(3) 1 calc R U P A 2
C65B C 0.1778(9) 0.3029(3) 0.0794(5) 0.1101(13) Uani 0.433(3) 1 d G U P A 2
H65B H 0.150657 0.268366 0.076950 0.132 Uiso 0.433(3) 1 calc R U P A 2
C70B C 0.1029(7) 0.3374(4) 0.0436(5) 0.1101(13) Uani 0.433(3) 1 d G U P A 2
H70C H 0.035341 0.336319 0.058327 0.132 Uiso 0.433(3) 1 calc R U P A 2
H70D H 0.094149 0.326408 0.002960 0.132 Uiso 0.433(3) 1 calc R U P A 2
C69B C 0.1446(8) 0.3906(4) 0.0472(4) 0.1101(13) Uani 0.433(3) 1 d G U P A 2
H69B H 0.095793 0.413033 0.023880 0.132 Uiso 0.433(3) 1 calc R U P A 2
C64B C 0.1571(9) 0.4076(4) 0.1104(5) 0.1101(13) Uani 0.433(3) 1 d G U P A 2
H64C H 0.089881 0.407079 0.125647 0.132 Uiso 0.433(3) 1 calc R U P A 2
H64D H 0.183343 0.441901 0.112961 0.132 Uiso 0.433(3) 1 calc R U P A 2
C51A C 0.6542(8) 0.4776(4) 0.1814(4) 0.1269(15) Uani 0.567(3) 1 d G U P A 1
C52A C 0.6727(9) 0.5315(3) 0.1641(5) 0.1269(15) Uani 0.567(3) 1 d G U P A 1
H52A H 0.607545 0.550044 0.161335 0.152 Uiso 0.567(3) 1 calc R U P A 1
H52B H 0.721394 0.547382 0.193805 0.152 Uiso 0.567(3) 1 calc R U P A 1
C56A C 0.7162(8) 0.5326(3) 0.1058(5) 0.1269(15) Uani 0.567(3) 1 d G U P A 1
H56A H 0.728153 0.567616 0.094637 0.152 Uiso 0.567(3) 1 calc R U P A 1
C55A C 0.8178(7) 0.5040(4) 0.1105(5) 0.1269(15) Uani 0.567(3) 1 d G U P A 1
H55A H 0.867824 0.519680 0.139697 0.152 Uiso 0.567(3) 1 calc R U P A 1
H55B H 0.846338 0.504787 0.073065 0.152 Uiso 0.567(3) 1 calc R U P A 1
C60A C 0.7996(7) 0.4501(4) 0.1277(5) 0.1269(15) Uani 0.567(3) 1 d G U P A 1
H60A H 0.865669 0.431558 0.130823 0.152 Uiso 0.567(3) 1 calc R U P A 1
C59A C 0.7227(9) 0.4258(3) 0.0816(5) 0.1269(15) Uani 0.567(3) 1 d G U P A 1
H59A H 0.750697 0.426081 0.044063 0.152 Uiso 0.567(3) 1 calc R U P A 1
H59B H 0.711077 0.391098 0.092267 0.152 Uiso 0.567(3) 1 calc R U P A 1
C58A C 0.6209(8) 0.4544(4) 0.0767(4) 0.1269(15) Uani 0.567(3) 1 d G U P A 1
H58A H 0.571050 0.438572 0.046807 0.152 Uiso 0.567(3) 1 calc R U P A 1
C53A C 0.5777(7) 0.4534(4) 0.1352(5) 0.1269(15) Uani 0.567(3) 1 d G U P A 1
H53A H 0.511833 0.471352 0.132251 0.152 Uiso 0.567(3) 1 calc R U P A 1
H53B H 0.565010 0.418791 0.146192 0.152 Uiso 0.567(3) 1 calc R U P A 1
C54A C 0.7559(9) 0.4491(4) 0.1860(4) 0.1269(15) Uani 0.567(3) 1 d G U P A 1
H54A H 0.744621 0.414567 0.197450 0.152 Uiso 0.567(3) 1 calc R U P A 1
H54B H 0.805290 0.464455 0.215869 0.152 Uiso 0.567(3) 1 calc R U P A 1
C57A C 0.6395(8) 0.5082(4) 0.0597(4) 0.1269(15) Uani 0.567(3) 1 d G U P A 1
H57A H 0.574122 0.526588 0.056121 0.152 Uiso 0.567(3) 1 calc R U P A 1
H57B H 0.666875 0.509040 0.021975 0.152 Uiso 0.567(3) 1 calc R U P A 1
C51B C 0.6613(11) 0.4784(6) 0.1850(5) 0.1269(15) Uani 0.433(3) 1 d G U P A 2
C54B C 0.7842(11) 0.4717(6) 0.1905(5) 0.1269(15) Uani 0.433(3) 1 d G U P A 2
H54C H 0.816576 0.496217 0.218143 0.152 Uiso 0.433(3) 1 calc R U P A 2
H54D H 0.802218 0.438361 0.205885 0.152 Uiso 0.433(3) 1 calc R U P A 2
C53B C 0.6330(11) 0.5288(5) 0.1573(7) 0.1269(15) Uani 0.433(3) 1 d G U P A 2
H53C H 0.660569 0.555650 0.183238 0.152 Uiso 0.433(3) 1 calc R U P A 2
H53D H 0.557700 0.532284 0.151042 0.152 Uiso 0.433(3) 1 calc R U P A 2
C60B C 0.6775(11) 0.5329(4) 0.0993(6) 0.1269(15) Uani 0.433(3) 1 d G U P A 2
H60B H 0.659016 0.565689 0.081359 0.152 Uiso 0.433(3) 1 calc R U P A 2
C56B C 0.7947(10) 0.5279(5) 0.1094(7) 0.1269(15) Uani 0.433(3) 1 d G U P A 2
H56B H 0.823768 0.530765 0.072340 0.152 Uiso 0.433(3) 1 calc R U P A 2
H56C H 0.823522 0.554766 0.135012 0.152 Uiso 0.433(3) 1 calc R U P A 2
C55B C 0.8234(8) 0.4776(5) 0.1371(6) 0.1269(15) Uani 0.433(3) 1 d G U P A 2
H55C H 0.899550 0.474469 0.143069 0.152 Uiso 0.433(3) 1 calc R U P A 2
C57B C 0.7792(11) 0.4361(5) 0.0968(6) 0.1269(15) Uani 0.433(3) 1 d G U P A 2
H57C H 0.797963 0.403543 0.114239 0.152 Uiso 0.433(3) 1 calc R U P A 2
H57D H 0.808248 0.438260 0.059630 0.152 Uiso 0.433(3) 1 calc R U P A 2
C58B C 0.6620(11) 0.4408(4) 0.0866(6) 0.1269(15) Uani 0.433(3) 1 d G U P A 2
H58B H 0.633423 0.413868 0.060415 0.152 Uiso 0.433(3) 1 calc R U P A 2
C52B C 0.6175(11) 0.4369(5) 0.1445(7) 0.1269(15) Uani 0.433(3) 1 d G U P A 2
H52C H 0.635060 0.404394 0.162328 0.152 Uiso 0.433(3) 1 calc R U P A 2
H52D H 0.542055 0.439624 0.138210 0.152 Uiso 0.433(3) 1 calc R U P A 2
C59B C 0.6336(11) 0.4913(6) 0.0591(5) 0.1269(15) Uani 0.433(3) 1 d G U P A 2
H59C H 0.558307 0.494457 0.052092 0.152 Uiso 0.433(3) 1 calc R U P A 2
H59D H 0.661558 0.493912 0.021605 0.152 Uiso 0.433(3) 1 calc R U P A 2
C73B C 0.8240(4) 0.3748(3) 0.6004(3) 0.1016(10) Uani 0.567(3) 1 d G U P A 1
H73B H 0.893250 0.376236 0.592616 0.122 Uiso 0.567(3) 1 calc R U P A 1
C74B C 0.7903(4) 0.3375(3) 0.6334(3) 0.1016(10) Uani 0.567(3) 1 d G U P A 1
H74B H 0.836305 0.312641 0.648998 0.122 Uiso 0.567(3) 1 calc R U P A 1
C75B C 0.6867(4) 0.3365(2) 0.6440(3) 0.1016(10) Uani 0.567(3) 1 d G U P A 1
C76B C 0.6214(4) 0.37473(17) 0.6196(2) 0.1016(10) Uani 0.567(3) 1 d G U P A 1
C72B C 0.7529(5) 0.4109(3) 0.5783(3) 0.1016(10) Uani 0.567(3) 1 d G U P A 1
H72B H 0.776653 0.436544 0.555483 0.122 Uiso 0.567(3) 1 calc R U P A 1
C83B C 0.6470(5) 0.2985(2) 0.6781(3) 0.1016(10) Uani 0.567(3) 1 d G U P A 1
H83B H 0.691170 0.273144 0.694145 0.122 Uiso 0.567(3) 1 calc R U P A 1
C77B C 0.5143(4) 0.37455(17) 0.62981(19) 0.1016(10) Uani 0.567(3) 1 d G U P A 1
C81B C 0.4783(4) 0.3362(2) 0.6640(2) 0.1016(10) Uani 0.567(3) 1 d G U P A 1
C82B C 0.5469(5) 0.2984(2) 0.6876(3) 0.1016(10) Uani 0.567(3) 1 d G U P A 1
H82B H 0.522142 0.272885 0.710302 0.122 Uiso 0.567(3) 1 calc R U P A 1
C80B C 0.3740(4) 0.3368(3) 0.6733(3) 0.1016(10) Uani 0.567(3) 1 d G U P A 1
H80B H 0.347097 0.311899 0.695837 0.122 Uiso 0.567(3) 1 calc R U P A 1
C78B C 0.3118(4) 0.3741(3) 0.6493(3) 0.1016(10) Uani 0.567(3) 1 d G U P A 1
H78B H 0.241442 0.375286 0.654877 0.122 Uiso 0.567(3) 1 calc R U P A 1
C79B C 0.3553(4) 0.4103(3) 0.6162(3) 0.1016(10) Uani 0.567(3) 1 d G U P A 1
H79B H 0.312083 0.435932 0.599825 0.122 Uiso 0.567(3) 1 calc R U P A 1
N72B N 0.6556(4) 0.4113(2) 0.5872(3) 0.1016(10) Uani 0.567(3) 1 d G U P A 1
N73B N 0.4523(4) 0.4110(2) 0.6065(3) 0.1016(10) Uani 0.567(3) 1 d G U P A 1
C73A C 0.8855(5) 0.4127(4) 0.5553(4) 0.1016(10) Uani 0.433(3) 1 d G U P A 2
H73A H 0.945837 0.422789 0.539722 0.122 Uiso 0.433(3) 1 calc R U P A 2
C74A C 0.8842(5) 0.3705(3) 0.5880(4) 0.1016(10) Uani 0.433(3) 1 d G U P A 2
H74A H 0.943981 0.350817 0.595460 0.122 Uiso 0.433(3) 1 calc R U P A 2
C75A C 0.7930(5) 0.3566(3) 0.6104(3) 0.1016(10) Uani 0.433(3) 1 d G U P A 2
C76A C 0.7057(5) 0.3875(2) 0.5979(3) 0.1016(10) Uani 0.433(3) 1 d G U P A 2
C72A C 0.7948(6) 0.4406(3) 0.5455(4) 0.1016(10) Uani 0.433(3) 1 d G U P A 2
H72A H 0.796060 0.469642 0.522833 0.122 Uiso 0.433(3) 1 calc R U P A 2
C83A C 0.7868(6) 0.3131(3) 0.6448(4) 0.1016(10) Uani 0.433(3) 1 d G U P A 2
H83A H 0.845462 0.292769 0.652967 0.122 Uiso 0.433(3) 1 calc R U P A 2
C77A C 0.6108(5) 0.3741(2) 0.6205(2) 0.1016(10) Uani 0.433(3) 1 d G U P A 2
C78A C 0.6082(6) 0.3306(2) 0.6544(3) 0.1016(10) Uani 0.433(3) 1 d G U P A 2
C82A C 0.6981(7) 0.3005(3) 0.6660(4) 0.1016(10) Uani 0.433(3) 1 d G U P A 2
H82A H 0.695572 0.271535 0.688632 0.122 Uiso 0.433(3) 1 calc R U P A 2
C79A C 0.5152(6) 0.3184(3) 0.6758(4) 0.1016(10) Uani 0.433(3) 1 d G U P A 2
H79A H 0.510358 0.289582 0.698565 0.122 Uiso 0.433(3) 1 calc R U P A 2
C80A C 0.4314(6) 0.3486(4) 0.6633(4) 0.1016(10) Uani 0.433(3) 1 d G U P A 2
H80A H 0.368037 0.341220 0.677212 0.122 Uiso 0.433(3) 1 calc R U P A 2
C81A C 0.4423(5) 0.3909(3) 0.6293(4) 0.1016(10) Uani 0.433(3) 1 d G U P A 2
H81A H 0.384361 0.411575 0.620755 0.122 Uiso 0.433(3) 1 calc R U P A 2
N71A N 0.7080(5) 0.4289(2) 0.5656(3) 0.1016(10) Uani 0.433(3) 1 d G U P A 2
N72A N 0.5279(5) 0.4035(3) 0.6085(3) 0.1016(10) Uani 0.433(3) 1 d G U P A 2
H5A H 0.346091 0.467283 0.515030 0.122 Uiso 0.567(3) 1 d DG U P A 1
H5B H 0.349797 0.480773 0.523910 0.122 Uiso 0.433(3) 1 d DG U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn2A Mn2A 3.145(12) 3_666 ?
Mn2A Mn1A 3.111(9) . ?
Mn2A O3A 2.266(11) 3_666 ?
Mn2A O2A 2.196(9) . ?
Mn2A O5A 2.141(7) . ?
Mn2A O5A 2.173(11) 3_666 ?
Mn2A N72B 2.230(8) . ?
Mn2A N73B 2.238(8) . ?
Mn1A O3A 1.969(9) . ?
Mn1A O1A 1.892(9) . ?
Mn1A O2A 1.938(9) . ?
Mn1A O5A 2.098(8) . ?
Mn1A O4A 1.912(8) . ?
O3A C21A 1.368(11) . ?
O1A C7A 1.355(10) . ?
O2A C14A 1.344(11) . ?
O5A H5A 0.9369 . ?
O4A C28A 1.360(10) . ?
C16A C21A 1.409(12) . ?
C16A C17A 1.423(13) . ?
C16A C15A 1.528(11) . ?
C21A C20A 1.439(11) . ?
C8A H8AA 0.9900 . ?
C8A H8AB 0.9900 . ?
C8A C9A 1.483(13) . ?
C8A C6A 1.497(12) . ?
C9A C14A 1.37(4) . ?
C9A C10A 1.398(14) . ?
C14A C13A 1.368(13) . ?
C7A C6A 1.407(11) . ?
C7A C2A 1.419(11) . ?
C20A C19A 1.384(13) . ?
C20A C22A 1.517(13) . ?
C13A C15A 1.532(11) . ?
C13A C12A 1.436(13) . ?
C19A H19A 0.9500 . ?
C19A C18A 1.385(14) . ?
C5A H5AA 0.9500 . ?
C5A C6A 1.381(11) . ?
C5A C4A 1.389(11) . ?
C17A H17A 0.9500 . ?
C17A C18A 1.408(12) . ?
C28A C27A 1.429(11) . ?
C28A C23A 1.385(13) . ?
C3A H3A 0.9500 . ?
C3A C2A 1.411(11) . ?
C3A C4A 1.398(11) . ?
C15A H15A 0.9900 . ?
C15A H15B 0.9900 . ?
C22A H22A 0.9900 . ?
C22A H22B 0.9900 . ?
C22A C23A 1.538(11) . ?
C2A C1A 1.532(12) . ?
C27A C1A 1.508(13) . ?
C27A C26A 1.375(12) . ?
C4A C31A 1.543(12) . ?
C1A H1AA 0.9900 . ?
C1A H1AB 0.9900 . ?
C32A H32A 0.9900 . ?
C32A H32B 0.9900 . ?
C32A C35A 1.527(12) . ?
C32A C31A 1.523(13) . ?
C10A H10A 0.9500 . ?
C10A C11A 1.361(13) . ?
C26A H26A 0.9500 . ?
C26A C25A 1.403(13) . ?
C18A C51A 1.619(15) . ?
C23A C24A 1.389(12) . ?
C12A H12A 0.9500 . ?
C12A C11A 1.428(11) . ?
C24A H24A 0.9500 . ?
C24A C25A 1.390(11) . ?
C35A H35A 1.0000 . ?
C35A C40A 1.547(15) . ?
C35A C36A 1.562(15) . ?
C31A C33A 1.524(15) . ?
C31A C34A 1.547(16) . ?
C33A H33A 0.9900 . ?
C33A H33B 0.9900 . ?
C33A C39A 1.552(11) . ?
C34A H34A 0.9900 . ?
C34A H34B 0.9900 . ?
C34A C37A 1.517(11) . ?
C40A H40A 0.9900 . ?
C40A H40B 0.9900 . ?
C40A C39A 1.560(15) . ?
C11A C41A 1.535(14) . ?
C43A H43A 0.9900 . ?
C43A H43B 0.9900 . ?
C43A C47A 1.519(13) . ?
C43A C41A 1.503(16) . ?
C25A C61A 1.598(12) . ?
C36A H36A 0.9900 . ?
C36A H36B 0.9900 . ?
C36A C37A 1.541(14) . ?
C47A H47A 1.0000 . ?
C47A C46A 1.564(18) . ?
C47A C48A 1.436(19) . ?
C45A H45A 1.0000 . ?
C45A C46A 1.573(17) . ?
C45A C42A 1.501(13) . ?
C45A C50A 1.48(2) . ?
C41A C44A 1.51(2) . ?
C41A C42A 1.555(19) . ?
C39A H39A 1.0000 . ?
C39A C38A 1.49(2) . ?
C38A H38A 0.9900 . ?
C38A H38B 0.9900 . ?
C38A C37A 1.476(19) . ?
C37A H37A 1.0000 . ?
C44A H44A 0.9900 . ?
C44A H44B 0.9900 . ?
C44A C49A 1.521(13) . ?
C46A H46A 0.9900 . ?
C46A H46B 0.9900 . ?
C42A H42A 0.9900 . ?
C42A H42B 0.9900 . ?
C49A H49A 1.0000 . ?
C49A C48A 1.523(17) . ?
C49A C50A 1.519(18) . ?
C48A H48A 0.9500 . ?
C50A H50A 0.9900 . ?
C50A H50B 0.9900 . ?
O2B Mn1B 1.957(11) . ?
O2B Mn2B 2.208(11) . ?
O2B C14B 1.355(12) . ?
Mn1B O3B 1.927(11) . ?
Mn1B O4B 1.881(10) . ?
Mn1B O1B 1.891(11) . ?
Mn1B Mn2B 3.116(8) 3_666 ?
Mn1B O5B 2.139(10) . ?
O3B Mn2B 2.115(15) 3_666 ?
O3B C21B 1.330(12) . ?
O4B C28B 1.333(12) . ?
O1B C7B 1.352(12) . ?
Mn2B Mn2B 3.155(16) 3_666 ?
Mn2B O5B 2.149(14) 3_666 ?
Mn2B O5B 2.161(10) . ?
Mn2B N71A 2.246(9) . ?
Mn2B N72A 2.206(10) . ?
O5B H5B 0.9565 . ?
C6B C5B 1.387(13) . ?
C6B C7B 1.407(14) . ?
C6B C8B 1.508(14) . ?
C5B H5BA 0.9500 . ?
C5B C4B 1.383(13) . ?
C4B C3B 1.400(13) . ?
C4B C31B 1.546(14) . ?
C3B H3B 0.9500 . ?
C3B C2B 1.395(13) . ?
C2B C7B 1.424(13) . ?
C2B C1B 1.521(13) . ?
C8B H8BA 0.9900 . ?
C8B H8BB 0.9900 . ?
C8B C9B 1.491(15) . ?
C1B H1BA 0.9900 . ?
C1B H1BB 0.9900 . ?
C1B C27B 1.497(15) . ?
C27B C26B 1.394(14) . ?
C27B C28B 1.438(13) . ?
C26B H26B 0.9500 . ?
C26B C25B 1.402(16) . ?
C25B C24B 1.396(13) . ?
C25B C61B 1.516(15) . ?
C24B H24B 0.9500 . ?
C24B C23B 1.384(14) . ?
C23B C28B 1.372(14) . ?
C23B C22B 1.531(13) . ?
C22B H22C 0.9900 . ?
C22B H22D 0.9900 . ?
C22B C20B 1.494(15) . ?
C20B C19B 1.355(15) . ?
C20B C21B 1.386(14) . ?
C19B H19B 0.9500 . ?
C19B C18B 1.377(15) . ?
C18B C17B 1.414(14) . ?
C18B C51B 1.513(18) . ?
C17B H17B 0.9500 . ?
C17B C16B 1.421(15) . ?
C16B C21B 1.400(15) . ?
C16B C15B 1.529(13) . ?
C15B H15C 0.9900 . ?
C15B H15D 0.9900 . ?
C15B C13B 1.536(13) . ?
C13B C12B 1.430(15) . ?
C13B C14B 1.371(15) . ?
C12B H12B 0.9500 . ?
C12B C11B 1.414(13) . ?
C14B C9B 1.49(5) . ?
C9B C10B 1.407(16) . ?
C10B H10B 0.9500 . ?
C10B C11B 1.357(15) . ?
C11B C41B 1.528(16) . ?
C42B H42C 0.9900 . ?
C42B H42D 0.9900 . ?
C42B C41B 1.56(2) . ?
C42B C45B 1.528(15) . ?
C43B H43C 0.9900 . ?
C43B H43D 0.9900 . ?
C43B C41B 1.487(18) . ?
C43B C47B 1.524(14) . ?
C41B C44B 1.50(2) . ?
C46B H46C 0.9900 . ?
C46B H46D 0.9900 . ?
C46B C47B 1.546(19) . ?
C46B C45B 1.562(19) . ?
C47B H47B 1.0000 . ?
C47B C48B 1.47(2) . ?
C48B H48B 0.9500 . ?
C48B C49B 1.545(19) . ?
C49B H49B 1.0000 . ?
C49B C50B 1.51(2) . ?
C49B C44B 1.519(14) . ?
C50B H50C 0.9900 . ?
C50B H50D 0.9900 . ?
C50B C45B 1.49(3) . ?
C44B H44C 0.9900 . ?
C44B H44D 0.9900 . ?
C45B H45B 1.0000 . ?
C36B H36C 0.9900 . ?
C36B H36D 0.9900 . ?
C36B C35B 1.552(16) . ?
C36B C37B 1.561(17) . ?
C35B H35B 1.0000 . ?
C35B C32B 1.535(13) . ?
C35B C40B 1.48(2) . ?
C32B H32C 0.9900 . ?
C32B H32D 0.9900 . ?
C32B C31B 1.551(17) . ?
C40B H40C 0.9900 . ?
C40B H40D 0.9900 . ?
C40B C39B 1.54(3) . ?
C37B H37B 1.0000 . ?
C37B C38B 1.554(17) . ?
C37B C33B 1.532(13) . ?
C38B H38C 0.9900 . ?
C38B H38D 0.9900 . ?
C38B C39B 1.549(17) . ?
C39B H39B 1.0000 . ?
C39B C34B 1.541(13) . ?
C33B H33C 0.9900 . ?
C33B H33D 0.9900 . ?
C33B C31B 1.521(15) . ?
C31B C34B 1.517(17) . ?
C34B H34C 0.9900 . ?
C34B H34D 0.9900 . ?
C69A H69A 1.0000 . ?
C69A C68A 1.5373 . ?
C69A C70A 1.5446 . ?
C69A C64A 1.5387 . ?
C68A H68A 0.9900 . ?
C68A H68B 0.9900 . ?
C68A C67A 1.5396 . ?
C67A H67A 1.0000 . ?
C67A C63A 1.5398 . ?
C67A C66A 1.5384 . ?
C63A H63A 0.9900 . ?
C63A H63B 0.9900 . ?
C63A C61A 1.5395 . ?
C61A C62A 1.5402 . ?
C61A C64A 1.5402 . ?
C62A H62A 0.9900 . ?
C62A H62B 0.9900 . ?
C62A C65A 1.5404 . ?
C65A H65A 1.0000 . ?
C65A C70A 1.5374 . ?
C65A C66A 1.5390 . ?
C70A H70A 0.9900 . ?
C70A H70B 0.9900 . ?
C64A H64A 0.9900 . ?
C64A H64B 0.9900 . ?
C66A H66A 0.9900 . ?
C66A H66B 0.9900 . ?
C62B H62C 0.9900 . ?
C62B H62D 0.9900 . ?
C62B C61B 1.5397 . ?
C62B C65B 1.5417 . ?
C61B C63B 1.5390 . ?
C61B C64B 1.5410 . ?
C63B H63C 0.9900 . ?
C63B H63D 0.9900 . ?
C63B C67B 1.5405 . ?
C67B H67B 1.0000 . ?
C67B C66B 1.5402 . ?
C67B C68B 1.5402 . ?
C66B H66C 0.9900 . ?
C66B H66D 0.9900 . ?
C66B C65B 1.5387 . ?
C68B H68C 0.9900 . ?
C68B H68D 0.9900 . ?
C68B C69B 1.5388 . ?
C65B H65B 1.0000 . ?
C65B C70B 1.5380 . ?
C70B H70C 0.9900 . ?
C70B H70D 0.9900 . ?
C70B C69B 1.5405 . ?
C69B H69B 1.0000 . ?
C69B C64B 1.5396 . ?
C64B H64C 0.9900 . ?
C64B H64D 0.9900 . ?
C51A C52A 1.5404 . ?
C51A C53A 1.5390 . ?
C51A C54A 1.5383 . ?
C52A H52A 0.9900 . ?
C52A H52B 0.9900 . ?
C52A C56A 1.5380 . ?
C56A H56A 1.0000 . ?
C56A C55A 1.5400 . ?
C56A C57A 1.5411 . ?
C55A H55A 0.9900 . ?
C55A H55B 0.9900 . ?
C55A C60A 1.5403 . ?
C60A H60A 1.0000 . ?
C60A C59A 1.5399 . ?
C60A C54A 1.5386 . ?
C59A H59A 0.9900 . ?
C59A H59B 0.9900 . ?
C59A C58A 1.5398 . ?
C58A H58A 1.0000 . ?
C58A C53A 1.5392 . ?
C58A C57A 1.5380 . ?
C53A H53A 0.9900 . ?
C53A H53B 0.9900 . ?
C54A H54A 0.9900 . ?
C54A H54B 0.9900 . ?
C57A H57A 0.9900 . ?
C57A H57B 0.9900 . ?
C51B C54B 1.6188 . ?
C51B C53B 1.5387 . ?
C51B C52B 1.5405 . ?
C54B H54C 0.9900 . ?
C54B H54D 0.9900 . ?
C54B C55B 1.4115 . ?
C53B H53C 0.9900 . ?
C53B H53D 0.9900 . ?
C53B C60B 1.5391 . ?
C60B H60B 1.0000 . ?
C60B C56B 1.5397 . ?
C60B C59B 1.5402 . ?
C56B H56B 0.9900 . ?
C56B H56C 0.9900 . ?
C56B C55B 1.5389 . ?
C55B H55C 1.0000 . ?
C55B C57B 1.5394 . ?
C57B H57C 0.9900 . ?
C57B H57D 0.9900 . ?
C57B C58B 1.5398 . ?
C58B H58B 1.0000 . ?
C58B C52B 1.5384 . ?
C58B C59B 1.5393 . ?
C52B H52C 0.9900 . ?
C52B H52D 0.9900 . ?
C59B H59C 0.9900 . ?
C59B H59D 0.9900 . ?
C73B H73B 0.9500 . ?
C73B C74B 1.3760 . ?
C73B C72B 1.4095 . ?
C74B H74B 0.9500 . ?
C74B C75B 1.4140 . ?
C75B C76B 1.4241 . ?
C75B C83B 1.4341 . ?
C76B C77B 1.4559 . ?
C76B N72B 1.3548 . ?
C72B H72B 0.9500 . ?
C72B N72B 1.3213 . ?
C83B H83B 0.9500 . ?
C83B C82B 1.3607 . ?
C77B C81B 1.4248 . ?
C77B N73B 1.3555 . ?
C81B C82B 1.4351 . ?
C81B C80B 1.4133 . ?
C82B H82B 0.9500 . ?
C80B H80B 0.9500 . ?
C80B C78B 1.3782 . ?
C78B H78B 0.9500 . ?
C78B C79B 1.4111 . ?
C79B H79B 0.9500 . ?
C79B N73B 1.3218 . ?
C73A H73A 0.9500 . ?
C73A C74A 1.3791 . ?
C73A C72A 1.4090 . ?
C74A H74A 0.9500 . ?
C74A C75A 1.4130 . ?
C75A C76A 1.4240 . ?
C75A C83A 1.4351 . ?
C76A C77A 1.4564 . ?
C76A N71A 1.3544 . ?
C72A H72A 0.9500 . ?
C72A N71A 1.3218 . ?
C83A H83A 0.9500 . ?
C83A C82A 1.3616 . ?
C77A C78A 1.4235 . ?
C77A N72A 1.3547 . ?
C78A C82A 1.4365 . ?
C78A C79A 1.4128 . ?
C82A H82A 0.9500 . ?
C79A H79A 0.9500 . ?
C79A C80A 1.3787 . ?
C80A H80A 0.9500 . ?
C80A C81A 1.4101 . ?
C81A H81A 0.9500 . ?
C81A N72A 1.3213 . ?

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
Mn1A Mn2A Mn2A 63.09(14) . 3_666 ?
O3A Mn2A Mn2A 82.5(4) 3_666 3_666 ?
O3A Mn2A Mn1A 135.8(6) 3_666 . ?
O2A Mn2A Mn2A 86.1(7) . 3_666 ?
O2A Mn2A Mn1A 38.2(3) . . ?
O2A Mn2A O3A 168.1(9) . 3_666 ?
O2A Mn2A N72B 84.1(4) . . ?
O2A Mn2A N73B 101.8(9) . . ?
O5A Mn2A Mn2A 43.6(3) . 3_666 ?
O5A Mn2A Mn2A 42.8(3) 3_666 3_666 ?
O5A Mn2A Mn1A 94.3(3) 3_666 . ?
O5A Mn2A Mn1A 42.2(3) . . ?
O5A Mn2A O3A 93.7(6) . 3_666 ?
O5A Mn2A O3A 75.3(4) 3_666 3_666 ?
O5A Mn2A O2A 80.1(4) . . ?
O5A Mn2A O2A 94.1(9) 3_666 . ?
O5A Mn2A O5A 86.4(5) . 3_666 ?
O5A Mn2A N72B 161.4(3) . . ?
O5A Mn2A N72B 104.5(3) 3_666 . ?
O5A Mn2A N73B 97.3(3) . . ?
O5A Mn2A N73B 164.1(3) 3_666 . ?
N72B Mn2A Mn2A 144.9(3) . 3_666 ?
N72B Mn2A Mn1A 120.7(2) . . ?
N72B Mn2A O3A 103.5(5) . 3_666 ?
N72B Mn2A N73B 76.4(2) . . ?
N73B Mn2A Mn2A 138.7(2) . 3_666 ?
N73B Mn2A Mn1A 98.9(3) . . ?
N73B Mn2A O3A 89.0(4) . 3_666 ?
O3A Mn1A Mn2A 88.2(4) . . ?
O3A Mn1A O5A 83.6(5) . . ?
O1A Mn1A Mn2A 96.1(3) . . ?
O1A Mn1A O3A 174.6(5) . . ?
O1A Mn1A O2A 93.2(10) . . ?
O1A Mn1A O5A 101.7(5) . . ?
O1A Mn1A O4A 89.2(6) . . ?
O2A Mn1A Mn2A 44.4(3) . . ?
O2A Mn1A O3A 87.5(12) . . ?
O2A Mn1A O5A 87.4(5) . . ?
O5A Mn1A Mn2A 43.3(2) . . ?
O4A Mn1A Mn2A 136.2(4) . . ?
O4A Mn1A O3A 90.0(7) . . ?
O4A Mn1A O2A 177.4(11) . . ?
O4A Mn1A O5A 93.0(5) . . ?
Mn1A O3A Mn2A 101.0(5) . 3_666 ?
C21A O3A Mn2A 126.2(10) . 3_666 ?
C21A O3A Mn1A 132.5(11) . . ?
C7A O1A Mn1A 119.9(17) . . ?
Mn1A O2A Mn2A 97.4(5) . . ?
C14A O2A Mn2A 141.5(14) . . ?
C14A O2A Mn1A 121.1(14) . . ?
Mn2A O5A Mn2A 93.6(5) . 3_666 ?
Mn2A O5A H5A 155.4 3_666 . ?
Mn2A O5A H5A 97.6 . . ?
Mn1A O5A Mn2A 94.4(4) . . ?
Mn1A O5A Mn2A 100.1(4) . 3_666 ?
Mn1A O5A H5A 100.8 . . ?
C28A O4A Mn1A 119.9(9) . . ?
C21A C16A C17A 105.8(10) . . ?
C21A C16A C15A 121.1(12) . . ?
C17A C16A C15A 132.7(12) . . ?
O3A C21A C16A 121.9(13) . . ?
O3A C21A C20A 106.9(11) . . ?
C16A C21A C20A 131.0(11) . . ?
H8AA C8A H8AB 107.9 . . ?
C9A C8A H8AA 108.0 . . ?
C9A C8A H8AB 108.5 . . ?
C9A C8A C6A 113(2) . . ?
C6A C8A H8AA 109.1 . . ?
C6A C8A H8AB 109.8 . . ?
C14A C9A C8A 125(2) . . ?
C14A C9A C10A 117(2) . . ?
C10A C9A C8A 118(3) . . ?
O2A C14A C9A 118(2) . . ?
O2A C14A C13A 117.3(19) . . ?
C9A C14A C13A 124.2(15) . . ?
O1A C7A C6A 118.5(13) . . ?
O1A C7A C2A 124.1(14) . . ?
C6A C7A C2A 117.1(13) . . ?
C21A C20A C22A 127.4(12) . . ?
C19A C20A C21A 114.1(11) . . ?
C19A C20A C22A 118.4(11) . . ?
C14A C13A C15A 125.5(14) . . ?
C14A C13A C12A 117.5(12) . . ?
C12A C13A C15A 117.0(13) . . ?
C20A C19A H19A 118.7 . . ?
C20A C19A C18A 122.5(10) . . ?
C18A C19A H19A 118.7 . . ?
C6A C5A H5AA 117.7 . . ?
C6A C5A C4A 125.1(16) . . ?
C4A C5A H5AA 117.1 . . ?
C16A C17A H17A 115.4 . . ?
C18A C17A C16A 129.3(11) . . ?
C18A C17A H17A 115.4 . . ?
O4A C28A C27A 121.8(10) . . ?
O4A C28A C23A 119.2(10) . . ?
C23A C28A C27A 118.9(9) . . ?
C2A C3A H3A 119.1 . . ?
C4A C3A H3A 119.4 . . ?
C4A C3A C2A 121.6(13) . . ?
C16A C15A C13A 115.6(10) . . ?
C16A C15A H15A 108.4 . . ?
C16A C15A H15B 108.4 . . ?
C13A C15A H15A 108.4 . . ?
C13A C15A H15B 108.4 . . ?
H15A C15A H15B 107.4 . . ?
C7A C6A C8A 120(2) . . ?
C5A C6A C8A 120(2) . . ?
C5A C6A C7A 119.6(16) . . ?
C20A C22A H22A 109.4 . . ?
C20A C22A H22B 109.4 . . ?
C20A C22A C23A 111.3(11) . . ?
H22A C22A H22B 108.0 . . ?
C23A C22A H22A 109.4 . . ?
C23A C22A H22B 109.4 . . ?
C7A C2A C1A 116.8(12) . . ?
C3A C2A C7A 121.1(12) . . ?
C3A C2A C1A 121.9(12) . . ?
C28A C27A C1A 119.0(9) . . ?
C26A C27A C28A 119.0(10) . . ?
C26A C27A C1A 122.0(9) . . ?
C5A C4A C3A 115.5(14) . . ?
C5A C4A C31A 123.1(15) . . ?
C3A C4A C31A 121.4(14) . . ?
C2A C1A H1AA 108.3 . . ?
C2A C1A H1AB 108.6 . . ?
C27A C1A C2A 115.0(12) . . ?
C27A C1A H1AA 108.6 . . ?
C27A C1A H1AB 108.6 . . ?
H1AA C1A H1AB 107.5 . . ?
H32A C32A H32B 108.2 . . ?
C35A C32A H32A 109.7 . . ?
C35A C32A H32B 109.7 . . ?
C31A C32A H32A 109.7 . . ?
C31A C32A H32B 109.7 . . ?
C31A C32A C35A 109.9(17) . . ?
C9A C10A H10A 118.0 . . ?
C11A C10A C9A 124.2(18) . . ?
C11A C10A H10A 117.8 . . ?
C27A C26A H26A 118.6 . . ?
C27A C26A C25A 122.8(9) . . ?
C25A C26A H26A 118.6 . . ?
C19A C18A C17A 116.3(11) . . ?
C19A C18A C51A 127.7(9) . . ?
C17A C18A C51A 116.0(10) . . ?
C28A C23A C22A 121.7(10) . . ?
C28A C23A C24A 120.2(9) . . ?
C24A C23A C22A 117.7(10) . . ?
C13A C12A H12A 119.9 . . ?
C11A C12A C13A 120.1(12) . . ?
C11A C12A H12A 120.0 . . ?
C23A C24A H24A 118.8 . . ?
C25A C24A C23A 122.4(11) . . ?
C25A C24A H24A 118.8 . . ?
C32A C35A H35A 111.4 . . ?
C32A C35A C40A 105(2) . . ?
C32A C35A C36A 116.1(19) . . ?
C40A C35A H35A 111.4 . . ?
C40A C35A C36A 100.8(13) . . ?
C36A C35A H35A 111.4 . . ?
C4A C31A C34A 111.8(14) . . ?
C32A C31A C4A 111.3(15) . . ?
C32A C31A C33A 110(2) . . ?
C32A C31A C34A 113(2) . . ?
C33A C31A C4A 104.1(14) . . ?
C33A C31A C34A 106.7(16) . . ?
C31A C33A H33A 109.6 . . ?
C31A C33A H33B 109.7 . . ?
C31A C33A C39A 110.0(15) . . ?
H33A C33A H33B 108.2 . . ?
C39A C33A H33A 109.6 . . ?
C39A C33A H33B 109.6 . . ?
C31A C34A H34A 109.7 . . ?
C31A C34A H34B 109.8 . . ?
H34A C34A H34B 108.2 . . ?
C37A C34A C31A 109.7(13) . . ?
C37A C34A H34A 109.7 . . ?
C37A C34A H34B 109.7 . . ?
C35A C40A H40A 108.8 . . ?
C35A C40A H40B 108.8 . . ?
C35A C40A C39A 113.9(15) . . ?
H40A C40A H40B 107.7 . . ?
C39A C40A H40A 108.8 . . ?
C39A C40A H40B 108.8 . . ?
C10A C11A C12A 117.1(10) . . ?
C10A C11A C41A 121.1(10) . . ?
C12A C11A C41A 121.7(11) . . ?
H43A C43A H43B 107.9 . . ?
C47A C43A H43A 109.2 . . ?
C47A C43A H43B 109.1 . . ?
C41A C43A H43A 109.2 . . ?
C41A C43A H43B 109.1 . . ?
C41A C43A C47A 112.3(13) . . ?
C26A C25A C61A 128.5(8) . . ?
C24A C25A C26A 116.7(10) . . ?
C24A C25A C61A 114.8(9) . . ?
C35A C36A H36A 109.5 . . ?
C35A C36A H36B 109.5 . . ?
H36A C36A H36B 108.1 . . ?
C37A C36A C35A 110.6(14) . . ?
C37A C36A H36A 109.5 . . ?
C37A C36A H36B 109.5 . . ?
C43A C47A H47A 109.1 . . ?
C43A C47A C46A 106.3(13) . . ?
C46A C47A H47A 109.1 . . ?
C48A C47A C43A 110.7(14) . . ?
C48A C47A H47A 109.1 . . ?
C48A C47A C46A 112.5(13) . . ?
C46A C45A H45A 109.6 . . ?
C42A C45A H45A 109.6 . . ?
C42A C45A C46A 109.0(12) . . ?
C50A C45A H45A 109.6 . . ?
C50A C45A C46A 106.3(12) . . ?
C50A C45A C42A 112.7(13) . . ?
C11A C41A C42A 112.0(10) . . ?
C43A C41A C11A 112.5(11) . . ?
C43A C41A C44A 106.2(13) . . ?
C43A C41A C42A 107.9(14) . . ?
C44A C41A C11A 108.4(12) . . ?
C44A C41A C42A 109.6(12) . . ?
C33A C39A C40A 107.8(11) . . ?
C33A C39A H39A 111.3 . . ?
C40A C39A H39A 111.2 . . ?
C38A C39A C33A 107.3(12) . . ?
C38A C39A C40A 107.9(13) . . ?
C38A C39A H39A 111.2 . . ?
C39A C38A H38A 109.2 . . ?
C39A C38A H38B 109.2 . . ?
H38A C38A H38B 107.9 . . ?
C37A C38A C39A 112.3(13) . . ?
C37A C38A H38A 109.2 . . ?
C37A C38A H38B 109.1 . . ?
C34A C37A C36A 110.7(11) . . ?
C34A C37A H37A 109.4 . . ?
C36A C37A H37A 109.4 . . ?
C38A C37A C34A 110.6(12) . . ?
C38A C37A C36A 107.3(11) . . ?
C38A C37A H37A 109.4 . . ?
C41A C44A H44A 109.2 . . ?
C41A C44A H44B 109.2 . . ?
C41A C44A C49A 112.0(12) . . ?
H44A C44A H44B 107.9 . . ?
C49A C44A H44A 109.2 . . ?
C49A C44A H44B 109.2 . . ?
C47A C46A C45A 107.1(12) . . ?
C47A C46A H46A 110.3 . . ?
C47A C46A H46B 110.3 . . ?
C45A C46A H46A 110.3 . . ?
C45A C46A H46B 110.3 . . ?
H46A C46A H46B 108.6 . . ?
C45A C42A C41A 109.8(12) . . ?
C45A C42A H42A 109.7 . . ?
C45A C42A H42B 109.7 . . ?
C41A C42A H42A 109.7 . . ?
C41A C42A H42B 109.7 . . ?
H42A C42A H42B 108.2 . . ?
C44A C49A H49A 110.6 . . ?
C44A C49A C48A 107.0(11) . . ?
C48A C49A H49A 110.6 . . ?
C50A C49A C44A 110.4(11) . . ?
C50A C49A H49A 110.6 . . ?
C50A C49A C48A 107.7(12) . . ?
C47A C48A C49A 110.3(12) . . ?
C47A C48A H48A 124.8 . . ?
C49A C48A H48A 124.8 . . ?
C45A C50A C49A 112.2(13) . . ?
C45A C50A H50A 109.2 . . ?
C45A C50A H50B 109.2 . . ?
C49A C50A H50A 109.2 . . ?
C49A C50A H50B 109.2 . . ?
H50A C50A H50B 107.9 . . ?
Mn1B O2B Mn2B 107.8(7) . . ?
C14B O2B Mn1B 121.2(19) . . ?
C14B O2B Mn2B 129.6(18) . . ?
O2B Mn1B O5B 76.8(6) . . ?
O3B Mn1B O2B 85.6(15) . . ?
O3B Mn1B O5B 83.1(6) . . ?
O4B Mn1B O2B 176.7(10) . . ?
O4B Mn1B O3B 93.0(9) . . ?
O4B Mn1B O1B 90.9(7) . . ?
O4B Mn1B O5B 106.1(6) . . ?
O1B Mn1B O2B 90.3(13) . . ?
O1B Mn1B O3B 175.1(10) . . ?
O1B Mn1B O5B 98.6(7) . . ?
C21B O3B Mn1B 117.2(13) . . ?
C28B O4B Mn1B 117.5(12) . . ?
C7B O1B Mn1B 127(2) . . ?
O2B Mn2B N71A 88.5(5) . . ?
O3B Mn2B O2B 159.7(9) 3_666 . ?
O3B Mn2B O5B 88.4(7) 3_666 . ?
O3B Mn2B O5B 78.6(5) 3_666 3_666 ?
O3B Mn2B N71A 111.8(7) 3_666 . ?
O3B Mn2B N72A 91.5(6) 3_666 . ?
O5B Mn2B O2B 99.3(12) 3_666 . ?
O5B Mn2B O2B 71.3(5) . . ?
O5B Mn2B O5B 85.9(7) 3_666 . ?
O5B Mn2B N71A 96.3(4) 3_666 . ?
O5B Mn2B N71A 159.8(5) . . ?
O5B Mn2B N72A 105.4(4) . . ?
O5B Mn2B N72A 164.9(5) 3_666 . ?
N72A Mn2B O2B 93.9(11) . . ?
N72A Mn2B N71A 76.7(3) . . ?
Mn1B O5B Mn2B 103.1(6) . . ?
Mn1B O5B H5B 131.1 . . ?
Mn2B O5B Mn2B 94.1(7) 3_666 . ?
Mn2B O5B H5B 114.1 3_666 . ?
Mn2B O5B H5B 113.6 . . ?
C5B C6B C7B 117(2) . . ?
C5B C6B C8B 123(3) . . ?
C7B C6B C8B 120(3) . . ?
C6B C5B H5BA 118.5 . . ?
C4B C5B C6B 122(2) . . ?
C4B C5B H5BA 119.3 . . ?
C5B C4B C3B 118.0(18) . . ?
C5B C4B C31B 118.5(19) . . ?
C3B C4B C31B 123.1(17) . . ?
C4B C3B H3B 117.7 . . ?
C2B C3B C4B 124.2(17) . . ?
C2B C3B H3B 118.1 . . ?
C3B C2B C7B 113.9(15) . . ?
C3B C2B C1B 120.9(15) . . ?
C7B C2B C1B 124.8(16) . . ?
O1B C7B C6B 122.1(17) . . ?
O1B C7B C2B 113.7(17) . . ?
C6B C7B C2B 124.2(16) . . ?
C6B C8B H8BA 110.1 . . ?
C6B C8B H8BB 109.1 . . ?
H8BA C8B H8BB 108.3 . . ?
C9B C8B C6B 107(3) . . ?
C9B C8B H8BA 111.3 . . ?
C9B C8B H8BB 111.0 . . ?
C2B C1B H1BA 108.7 . . ?
C2B C1B H1BB 108.4 . . ?
H1BA C1B H1BB 107.5 . . ?
C27B C1B C2B 115.3(16) . . ?
C27B C1B H1BA 108.4 . . ?
C27B C1B H1BB 108.4 . . ?
C26B C27B C1B 120.7(12) . . ?
C26B C27B C28B 118.5(12) . . ?
C28B C27B C1B 120.6(12) . . ?
C27B C26B H26B 118.4 . . ?
C27B C26B C25B 123.1(12) . . ?
C25B C26B H26B 118.4 . . ?
C26B C25B C61B 121.4(10) . . ?
C24B C25B C26B 116.1(13) . . ?
C24B C25B C61B 122.3(12) . . ?
C25B C24B H24B 118.8 . . ?
C23B C24B C25B 122.4(14) . . ?
C23B C24B H24B 118.8 . . ?
C24B C23B C22B 118.8(13) . . ?
C28B C23B C24B 121.5(12) . . ?
C28B C23B C22B 119.5(13) . . ?
O4B C28B C27B 117.9(13) . . ?
O4B C28B C23B 123.6(13) . . ?
C23B C28B C27B 118.4(11) . . ?
C23B C22B H22C 110.0 . . ?
C23B C22B H22D 110.0 . . ?
H22C C22B H22D 108.3 . . ?
C20B C22B C23B 108.7(14) . . ?
C20B C22B H22C 109.9 . . ?
C20B C22B H22D 109.9 . . ?
C19B C20B C22B 125.1(14) . . ?
C19B C20B C21B 127.6(15) . . ?
C21B C20B C22B 107.2(15) . . ?
C20B C19B H19B 118.2 . . ?
C20B C19B C18B 123.6(14) . . ?
C18B C19B H19B 118.2 . . ?
C19B C18B C17B 117.5(14) . . ?
C19B C18B C51B 109.6(12) . . ?
C17B C18B C51B 132.8(14) . . ?
C18B C17B H17B 124.5 . . ?
C18B C17B C16B 110.9(13) . . ?
C16B C17B H17B 124.5 . . ?
C17B C16B C15B 103.4(14) . . ?
C21B C16B C17B 136.0(14) . . ?
C21B C16B C15B 119.7(16) . . ?
O3B C21B C20B 135.8(17) . . ?
O3B C21B C16B 119.7(16) . . ?
C20B C21B C16B 103.7(13) . . ?
C16B C15B H15C 107.8 . . ?
C16B C15B H15D 107.8 . . ?
C16B C15B C13B 118.0(13) . . ?
H15C C15B H15D 107.1 . . ?
C13B C15B H15C 107.8 . . ?
C13B C15B H15D 107.8 . . ?
C12B C13B C15B 115.6(16) . . ?
C14B C13B C15B 118.4(18) . . ?
C14B C13B C12B 125.9(15) . . ?
C13B C12B H12B 121.2 . . ?
C11B C12B C13B 117.7(15) . . ?
C11B C12B H12B 121.1 . . ?
O2B C14B C13B 126(3) . . ?
O2B C14B C9B 120(2) . . ?
C13B C14B C9B 113.8(18) . . ?
C8B C9B C14B 116(2) . . ?
C10B C9B C8B 123(4) . . ?
C10B C9B C14B 120(3) . . ?
C9B C10B H10B 118.2 . . ?
C11B C10B C9B 123(2) . . ?
C11B C10B H10B 118.7 . . ?
C12B C11B C41B 117.7(13) . . ?
C10B C11B C12B 119.4(13) . . ?
C10B C11B C41B 122.8(12) . . ?
H42C C42B H42D 107.9 . . ?
C41B C42B H42C 109.1 . . ?
C41B C42B H42D 109.1 . . ?
C45B C42B H42C 109.1 . . ?
C45B C42B H42D 109.1 . . ?
C45B C42B C41B 112.4(14) . . ?
H43C C43B H43D 107.8 . . ?
C41B C43B H43C 109.0 . . ?
C41B C43B H43D 109.0 . . ?
C41B C43B C47B 112.9(16) . . ?
C47B C43B H43C 109.0 . . ?
C47B C43B H43D 109.0 . . ?
C11B C41B C42B 109.9(13) . . ?
C43B C41B C11B 110.3(14) . . ?
C43B C41B C42B 101.5(18) . . ?
C43B C41B C44B 110.2(16) . . ?
C44B C41B C11B 115.4(14) . . ?
C44B C41B C42B 108.7(15) . . ?
H46C C46B H46D 108.7 . . ?
C47B C46B H46C 110.6 . . ?
C47B C46B H46D 110.5 . . ?
C47B C46B C45B 106.0(15) . . ?
C45B C46B H46C 110.5 . . ?
C45B C46B H46D 110.5 . . ?
C43B C47B C46B 107.1(18) . . ?
C43B C47B H47B 109.0 . . ?
C46B C47B H47B 109.0 . . ?
C48B C47B C43B 110.7(17) . . ?
C48B C47B C46B 112.0(16) . . ?
C48B C47B H47B 109.0 . . ?
C47B C48B H48B 124.1 . . ?
C47B C48B C49B 111.8(16) . . ?
C49B C48B H48B 124.1 . . ?
C48B C49B H49B 111.7 . . ?
C50B C49B C48B 106.2(16) . . ?
C50B C49B H49B 111.7 . . ?
C50B C49B C44B 108.2(16) . . ?
C44B C49B C48B 107.1(15) . . ?
C44B C49B H49B 111.7 . . ?
C49B C50B H50C 108.9 . . ?
C49B C50B H50D 108.9 . . ?
H50C C50B H50D 107.7 . . ?
C45B C50B C49B 113.3(16) . . ?
C45B C50B H50C 108.9 . . ?
C45B C50B H50D 108.9 . . ?
C41B C44B C49B 114.3(15) . . ?
C41B C44B H44C 108.7 . . ?
C41B C44B H44D 108.7 . . ?
C49B C44B H44C 108.7 . . ?
C49B C44B H44D 108.7 . . ?
H44C C44B H44D 107.6 . . ?
C42B C45B C46B 104.3(14) . . ?
C42B C45B H45B 110.0 . . ?
C46B C45B H45B 110.0 . . ?
C50B C45B C42B 111.6(15) . . ?
C50B C45B C46B 110.8(14) . . ?
C50B C45B H45B 110.0 . . ?
H36C C36B H36D 108.5 . . ?
C35B C36B H36C 110.2 . . ?
C35B C36B H36D 110.2 . . ?
C35B C36B C37B 107.4(19) . . ?
C37B C36B H36C 110.2 . . ?
C37B C36B H36D 110.2 . . ?
C36B C35B H35B 109.6 . . ?
C32B C35B C36B 109.3(13) . . ?
C32B C35B H35B 109.7 . . ?
C40B C35B C36B 109.7(15) . . ?
C40B C35B H35B 109.6 . . ?
C40B C35B C32B 108.9(15) . . ?
C35B C32B H32C 109.4 . . ?
C35B C32B H32D 109.5 . . ?
C35B C32B C31B 110.9(17) . . ?
H32C C32B H32D 108.0 . . ?
C31B C32B H32C 109.5 . . ?
C31B C32B H32D 109.4 . . ?
C35B C40B H40C 109.1 . . ?
C35B C40B H40D 109.1 . . ?
C35B C40B C39B 112.4(17) . . ?
H40C C40B H40D 107.9 . . ?
C39B C40B H40C 109.1 . . ?
C39B C40B H40D 109.1 . . ?
C36B C37B H37B 108.9 . . ?
C38B C37B C36B 119.2(19) . . ?
C38B C37B H37B 109.0 . . ?
C33B C37B C36B 97(3) . . ?
C33B C37B H37B 109.0 . . ?
C33B C37B C38B 113(3) . . ?
C37B C38B H38C 111.0 . . ?
C37B C38B H38D 111.0 . . ?
H38C C38B H38D 109.0 . . ?
C39B C38B C37B 104(2) . . ?
C39B C38B H38C 111.0 . . ?
C39B C38B H38D 111.0 . . ?
C40B C39B C38B 113.3(17) . . ?
C40B C39B H39B 109.1 . . ?
C40B C39B C34B 110.7(17) . . ?
C38B C39B H39B 109.1 . . ?
C34B C39B C38B 105.5(15) . . ?
C34B C39B H39B 109.0 . . ?
C37B C33B H33C 108.6 . . ?
C37B C33B H33D 108.6 . . ?
H33C C33B H33D 107.6 . . ?
C31B C33B C37B 115(2) . . ?
C31B C33B H33C 108.6 . . ?
C31B C33B H33D 108.6 . . ?
C4B C31B C32B 103.0(17) . . ?
C33B C31B C4B 115(2) . . ?
C33B C31B C32B 100(3) . . ?
C34B C31B C4B 116.8(19) . . ?
C34B C31B C32B 110(2) . . ?
C34B C31B C33B 110(3) . . ?
C39B C34B H34C 109.3 . . ?
C39B C34B H34D 109.3 . . ?
C31B C34B C39B 111.6(18) . . ?
C31B C34B H34C 109.3 . . ?
C31B C34B H34D 109.3 . . ?
H34C C34B H34D 108.0 . . ?
C68A C69A H69A 109.7 . . ?
C68A C69A C70A 109.3 . . ?
C68A C69A C64A 109.3 . . ?
C70A C69A H69A 109.7 . . ?
C64A C69A H69A 109.7 . . ?
C64A C69A C70A 109.2 . . ?
C69A C68A H68A 109.7 . . ?
C69A C68A H68B 109.7 . . ?
C69A C68A C67A 109.9 . . ?
H68A C68A H68B 108.2 . . ?
C67A C68A H68A 109.7 . . ?
C67A C68A H68B 109.7 . . ?
C68A C67A H67A 109.6 . . ?
C68A C67A C63A 109.3 . . ?
C63A C67A H67A 109.6 . . ?
C66A C67A C68A 109.3 . . ?
C66A C67A H67A 109.6 . . ?
C66A C67A C63A 109.3 . . ?
C67A C63A H63A 109.7 . . ?
C67A C63A H63B 109.7 . . ?
H63A C63A H63B 108.2 . . ?
C61A C63A C67A 109.8 . . ?
C61A C63A H63A 109.7 . . ?
C61A C63A H63B 109.7 . . ?
C63A C61A C25A 115.9(7) . . ?
C63A C61A C62A 109.4 . . ?
C63A C61A C64A 109.3 . . ?
C62A C61A C25A 107.4(6) . . ?
C62A C61A C64A 109.4 . . ?
C64A C61A C25A 105.3(6) . . ?
C61A C62A H62A 109.8 . . ?
C61A C62A H62B 109.8 . . ?
C61A C62A C65A 109.6 . . ?
H62A C62A H62B 108.2 . . ?
C65A C62A H62A 109.8 . . ?
C65A C62A H62B 109.8 . . ?
C62A C65A H65A 109.5 . . ?
C70A C65A C62A 109.4 . . ?
C70A C65A H65A 109.5 . . ?
C70A C65A C66A 109.4 . . ?
C66A C65A C62A 109.4 . . ?
C66A C65A H65A 109.5 . . ?
C69A C70A H70A 109.7 . . ?
C69A C70A H70B 109.7 . . ?
C65A C70A C69A 109.6 . . ?
C65A C70A H70A 109.7 . . ?
C65A C70A H70B 109.7 . . ?
H70A C70A H70B 108.2 . . ?
C69A C64A C61A 109.8 . . ?
C69A C64A H64A 109.7 . . ?
C69A C64A H64B 109.7 . . ?
C61A C64A H64A 109.7 . . ?
C61A C64A H64B 109.7 . . ?
H64A C64A H64B 108.2 . . ?
C67A C66A C65A 109.8 . . ?
C67A C66A H66A 109.7 . . ?
C67A C66A H66B 109.7 . . ?
C65A C66A H66A 109.7 . . ?
C65A C66A H66B 109.7 . . ?
H66A C66A H66B 108.2 . . ?
H62C C62B H62D 108.2 . . ?
C61B C62B H62C 109.8 . . ?
C61B C62B H62D 109.7 . . ?
C61B C62B C65B 109.6 . . ?
C65B C62B H62C 109.8 . . ?
C65B C62B H62D 109.8 . . ?
C25B C61B C62B 113.2(8) . . ?
C25B C61B C63B 111.0(9) . . ?
C25B C61B C64B 104.4(8) . . ?
C62B C61B C64B 109.4 . . ?
C63B C61B C62B 109.4 . . ?
C63B C61B C64B 109.3 . . ?
C61B C63B H63C 109.7 . . ?
C61B C63B H63D 109.7 . . ?
C61B C63B C67B 109.8 . . ?
H63C C63B H63D 108.2 . . ?
C67B C63B H63C 109.7 . . ?
C67B C63B H63D 109.7 . . ?
C63B C67B H67B 109.6 . . ?
C66B C67B C63B 109.3 . . ?
C66B C67B H67B 109.6 . . ?
C66B C67B C68B 109.3 . . ?
C68B C67B C63B 109.3 . . ?
C68B C67B H67B 109.6 . . ?
C67B C66B H66C 109.7 . . ?
C67B C66B H66D 109.7 . . ?
H66C C66B H66D 108.2 . . ?
C65B C66B C67B 109.8 . . ?
C65B C66B H66C 109.7 . . ?
C65B C66B H66D 109.7 . . ?
C67B C68B H68C 109.7 . . ?
C67B C68B H68D 109.7 . . ?
H68C C68B H68D 108.2 . . ?
C69B C68B C67B 109.7 . . ?
C69B C68B H68C 109.7 . . ?
C69B C68B H68D 109.7 . . ?
C62B C65B H65B 109.6 . . ?
C66B C65B C62B 109.3 . . ?
C66B C65B H65B 109.6 . . ?
C70B C65B C62B 109.4 . . ?
C70B C65B C66B 109.4 . . ?
C70B C65B H65B 109.6 . . ?
C65B C70B H70C 109.7 . . ?
C65B C70B H70D 109.7 . . ?
C65B C70B C69B 109.7 . . ?
H70C C70B H70D 108.2 . . ?
C69B C70B H70C 109.7 . . ?
C69B C70B H70D 109.7 . . ?
C68B C69B C70B 109.4 . . ?
C68B C69B H69B 109.6 . . ?
C68B C69B C64B 109.4 . . ?
C70B C69B H69B 109.6 . . ?
C64B C69B C70B 109.4 . . ?
C64B C69B H69B 109.6 . . ?
C61B C64B H64C 109.7 . . ?
C61B C64B H64D 109.7 . . ?
C69B C64B C61B 109.6 . . ?
C69B C64B H64C 109.7 . . ?
C69B C64B H64D 109.7 . . ?
H64C C64B H64D 108.2 . . ?
C52A C51A C18A 110.1(8) . . ?
C53A C51A C18A 103.4(8) . . ?
C53A C51A C52A 109.3 . . ?
C54A C51A C18A 115.0(7) . . ?
C54A C51A C52A 109.3 . . ?
C54A C51A C53A 109.4 . . ?
C51A C52A H52A 109.7 . . ?
C51A C52A H52B 109.7 . . ?
H52A C52A H52B 108.2 . . ?
C56A C52A C51A 109.7 . . ?
C56A C52A H52A 109.7 . . ?
C56A C52A H52B 109.7 . . ?
C52A C56A H56A 109.6 . . ?
C52A C56A C55A 109.5 . . ?
C52A C56A C57A 109.4 . . ?
C55A C56A H56A 109.6 . . ?
C55A C56A C57A 109.2 . . ?
C57A C56A H56A 109.6 . . ?
C56A C55A H55A 109.7 . . ?
C56A C55A H55B 109.7 . . ?
C56A C55A C60A 109.7 . . ?
H55A C55A H55B 108.2 . . ?
C60A C55A H55A 109.7 . . ?
C60A C55A H55B 109.7 . . ?
C55A C60A H60A 109.6 . . ?
C59A C60A C55A 109.3 . . ?
C59A C60A H60A 109.6 . . ?
C54A C60A C55A 109.4 . . ?
C54A C60A H60A 109.6 . . ?
C54A C60A C59A 109.4 . . ?
C60A C59A H59A 109.7 . . ?
C60A C59A H59B 109.7 . . ?
H59A C59A H59B 108.2 . . ?
C58A C59A C60A 109.7 . . ?
C58A C59A H59A 109.7 . . ?
C58A C59A H59B 109.7 . . ?
C59A C58A H58A 109.6 . . ?
C53A C58A C59A 109.3 . . ?
C53A C58A H58A 109.6 . . ?
C57A C58A C59A 109.4 . . ?
C57A C58A H58A 109.6 . . ?
C57A C58A C53A 109.4 . . ?
C51A C53A C58A 109.8 . . ?
C51A C53A H53A 109.7 . . ?
C51A C53A H53B 109.7 . . ?
C58A C53A H53A 109.7 . . ?
C58A C53A H53B 109.7 . . ?
H53A C53A H53B 108.2 . . ?
C51A C54A C60A 109.7 . . ?
C51A C54A H54A 109.7 . . ?
C51A C54A H54B 109.7 . . ?
C60A C54A H54A 109.7 . . ?
C60A C54A H54B 109.7 . . ?
H54A C54A H54B 108.2 . . ?
C56A C57A H57A 109.7 . . ?
C56A C57A H57B 109.7 . . ?
C58A C57A C56A 109.7 . . ?
C58A C57A H57A 109.7 . . ?
C58A C57A H57B 109.7 . . ?
H57A C57A H57B 108.2 . . ?
C18B C51B C54B 107.7(10) . . ?
C18B C51B C53B 109.4(11) . . ?
C18B C51B C52B 115.5(11) . . ?
C53B C51B C54B 109.1 . . ?
C53B C51B C52B 109.4 . . ?
C52B C51B C54B 105.6 . . ?
C51B C54B H54C 109.2 . . ?
C51B C54B H54D 109.2 . . ?
H54C C54B H54D 107.9 . . ?
C55B C54B C51B 112.2 . . ?
C55B C54B H54C 109.2 . . ?
C55B C54B H54D 109.2 . . ?
C51B C53B H53C 109.7 . . ?
C51B C53B H53D 109.7 . . ?
C51B C53B C60B 109.7 . . ?
H53C C53B H53D 108.2 . . ?
C60B C53B H53C 109.7 . . ?
C60B C53B H53D 109.7 . . ?
C53B C60B H60B 109.6 . . ?
C53B C60B C56B 109.4 . . ?
C53B C60B C59B 109.3 . . ?
C56B C60B H60B 109.6 . . ?
C56B C60B C59B 109.3 . . ?
C59B C60B H60B 109.6 . . ?
C60B C56B H56B 109.7 . . ?
C60B C56B H56C 109.7 . . ?
H56B C56B H56C 108.2 . . ?
C55B C56B C60B 109.7 . . ?
C55B C56B H56B 109.7 . . ?
C55B C56B H56C 109.7 . . ?
C54B C55B C56B 112.1 . . ?
C54B C55B H55C 109.1 . . ?
C54B C55B C57B 108.0 . . ?
C56B C55B H55C 109.1 . . ?
C56B C55B C57B 109.3 . . ?
C57B C55B H55C 109.1 . . ?
C55B C57B H57C 109.7 . . ?
C55B C57B H57D 109.7 . . ?
C55B C57B C58B 109.6 . . ?
H57C C57B H57D 108.2 . . ?
C58B C57B H57C 109.7 . . ?
C58B C57B H57D 109.7 . . ?
C57B C58B H58B 109.6 . . ?
C52B C58B C57B 109.4 . . ?
C52B C58B H58B 109.6 . . ?
C52B C58B C59B 109.4 . . ?
C59B C58B C57B 109.4 . . ?
C59B C58B H58B 109.6 . . ?
C51B C52B H52C 109.7 . . ?
C51B C52B H52D 109.7 . . ?
C58B C52B C51B 109.7 . . ?
C58B C52B H52C 109.7 . . ?
C58B C52B H52D 109.7 . . ?
H52C C52B H52D 108.2 . . ?
C60B C59B H59C 109.7 . . ?
C60B C59B H59D 109.7 . . ?
C58B C59B C60B 109.7 . . ?
C58B C59B H59C 109.7 . . ?
C58B C59B H59D 109.7 . . ?
H59C C59B H59D 108.2 . . ?
C74B C73B H73B 120.9 . . ?
C74B C73B C72B 118.2 . . ?
C72B C73B H73B 120.9 . . ?
C73B C74B H74B 120.3 . . ?
C73B C74B C75B 119.4 . . ?
C75B C74B H74B 120.3 . . ?
C74B C75B C76B 117.7 . . ?
C74B C75B C83B 122.0 . . ?
C76B C75B C83B 120.3 . . ?
C75B C76B C77B 118.9 . . ?
N72B C76B C75B 122.3 . . ?
N72B C76B C77B 118.8 . . ?
C73B C72B H72B 117.8 . . ?
N72B C72B C73B 124.3 . . ?
N72B C72B H72B 117.8 . . ?
C75B C83B H83B 119.6 . . ?
C82B C83B C75B 120.8 . . ?
C82B C83B H83B 119.6 . . ?
C81B C77B C76B 119.0 . . ?
N73B C77B C76B 118.8 . . ?
N73B C77B C81B 122.2 . . ?
C77B C81B C82B 120.1 . . ?
C80B C81B C77B 117.9 . . ?
C80B C81B C82B 122.0 . . ?
C83B C82B C81B 120.9 . . ?
C83B C82B H82B 119.5 . . ?
C81B C82B H82B 119.5 . . ?
C81B C80B H80B 120.3 . . ?
C78B C80B C81B 119.3 . . ?
C78B C80B H80B 120.3 . . ?
C80B C78B H78B 120.9 . . ?
C80B C78B C79B 118.3 . . ?
C79B C78B H78B 120.9 . . ?
C78B C79B H79B 117.9 . . ?
N73B C79B C78B 124.2 . . ?
N73B C79B H79B 117.9 . . ?
C76B N72B Mn2A 112.5(2) . . ?
C72B N72B Mn2A 128.8(2) . . ?
C72B N72B C76B 118.0 . . ?
C77B N73B Mn2A 112.2(2) . . ?
C79B N73B Mn2A 129.0(2) . . ?
C79B N73B C77B 118.1 . . ?
C74A C73A H73A 120.9 . . ?
C74A C73A C72A 118.2 . . ?
C72A C73A H73A 120.9 . . ?
C73A C74A H74A 120.3 . . ?
C73A C74A C75A 119.3 . . ?
C75A C74A H74A 120.3 . . ?
C74A C75A C76A 117.8 . . ?
C74A C75A C83A 121.9 . . ?
C76A C75A C83A 120.2 . . ?
C75A C76A C77A 118.9 . . ?
N71A C76A C75A 122.3 . . ?
N71A C76A C77A 118.8 . . ?
C73A C72A H72A 117.8 . . ?
N71A C72A C73A 124.4 . . ?
N71A C72A H72A 117.8 . . ?
C75A C83A H83A 119.5 . . ?
C82A C83A C75A 120.9 . . ?
C82A C83A H83A 119.5 . . ?
C78A C77A C76A 119.0 . . ?
N72A C77A C76A 118.8 . . ?
N72A C77A C78A 122.2 . . ?
C77A C78A C82A 120.2 . . ?
C79A C78A C77A 117.9 . . ?
C79A C78A C82A 121.9 . . ?
C83A C82A C78A 120.8 . . ?
C83A C82A H82A 119.6 . . ?
C78A C82A H82A 119.6 . . ?
C78A C79A H79A 120.3 . . ?
C80A C79A C78A 119.3 . . ?
C80A C79A H79A 120.3 . . ?
C79A C80A H80A 120.9 . . ?
C79A C80A C81A 118.2 . . ?
C81A C80A H80A 120.9 . . ?
C80A C81A H81A 117.9 . . ?
N72A C81A C80A 124.3 . . ?
N72A C81A H81A 117.9 . . ?
C76A N71A Mn2B 111.5(3) . . ?
C72A N71A Mn2B 129.7(3) . . ?
C72A N71A C76A 118.1 . . ?
C77A N72A Mn2B 112.8(2) . . ?
C81A N72A Mn2B 128.4(2) . . ?
C81A N72A C77A 118.1 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Mn2A Mn1A O1A C7A -131.3(11) . . . . ?
Mn2A O3A C21A C16A 90(2) 3_666 . . . ?
Mn2A O3A C21A C20A -94.4(17) 3_666 . . . ?
Mn2A O2A C14A C9A 89(4) . . . . ?
Mn2A O2A C14A C13A -84(4) . . . . ?
Mn1A O3A C21A C16A -81(2) . . . . ?
Mn1A O3A C21A C20A 94(2) . . . . ?
Mn1A O1A C7A C6A 97(3) . . . . ?
Mn1A O1A C7A C2A -90(3) . . . . ?
Mn1A O2A C14A C9A -89(4) . . . . ?
Mn1A O2A C14A C13A 97(3) . . . . ?
Mn1A O4A C28A C27A 88.9(15) . . . . ?
Mn1A O4A C28A C23A -94.7(14) . . . . ?
O3A C21A C20A C19A -178.0(13) . . . . ?
O3A C21A C20A C22A -2(2) . . . . ?
O1A C7A C6A C8A -15(4) . . . . ?
O1A C7A C6A C5A 171(2) . . . . ?
O1A C7A C2A C3A -171(2) . . . . ?
O1A C7A C2A C1A 5(4) . . . . ?
O2A Mn1A O1A C7A -86.8(12) . . . . ?
O2A C14A C13A C15A -7(3) . . . . ?
O2A C14A C13A C12A 171.5(17) . . . . ?
O5A Mn1A O1A C7A -174.8(12) . . . . ?
O4A Mn1A O1A C7A 92.3(12) . . . . ?
O4A C28A C27A C1A -3(2) . . . . ?
O4A C28A C27A C26A 176.4(13) . . . . ?
O4A C28A C23A C22A 10(2) . . . . ?
O4A C28A C23A C24A -178.1(12) . . . . ?
C16A C21A C20A C19A -3(3) . . . . ?
C16A C21A C20A C22A 172.6(16) . . . . ?
C16A C17A C18A C19A -12.4(17) . . . . ?
C16A C17A C18A C51A 167.4(12) . . . . ?
C21A C16A C17A C18A 10.5(18) . . . . ?
C21A C16A C15A C13A 84.5(19) . . . . ?
C21A C20A C19A C18A 2(2) . . . . ?
C21A C20A C22A C23A -88(2) . . . . ?
C8A C9A C14A O2A 10(5) . . . . ?
C8A C9A C14A C13A -177(3) . . . . ?
C8A C9A C10A C11A 175.3(19) . . . . ?
C9A C8A C6A C7A -84(4) . . . . ?
C9A C8A C6A C5A 91(3) . . . . ?
C9A C14A C13A C15A -180(3) . . . . ?
C9A C14A C13A C12A -1(4) . . . . ?
C9A C10A C11A C12A 5(2) . . . . ?
C9A C10A C11A C41A -179(2) . . . . ?
C14A C9A C10A C11A -7(4) . . . . ?
C14A C13A C15A C16A -86(2) . . . . ?
C14A C13A C12A C11A -1(2) . . . . ?
C7A C2A C1A C27A 89(2) . . . . ?
C20A C19A C18A C17A 4.8(17) . . . . ?
C20A C19A C18A C51A -175.0(12) . . . . ?
C20A C22A C23A C28A 89.5(16) . . . . ?
C20A C22A C23A C24A -82.9(15) . . . . ?
C13A C12A C11A C10A -1.2(14) . . . . ?
C13A C12A C11A C41A -177.5(11) . . . . ?
C19A C20A C22A C23A 87.6(16) . . . . ?
C19A C18A C51A C52A 67.9(12) . . . . ?
C19A C18A C51A C53A -48.8(12) . . . . ?
C19A C18A C51A C54A -168.0(9) . . . . ?
C5A C4A C31A C32A -171(3) . . . . ?
C5A C4A C31A C33A 71(2) . . . . ?
C5A C4A C31A C34A -44(2) . . . . ?
C17A C16A C21A O3A 171.9(15) . . . . ?
C17A C16A C21A C20A -2(2) . . . . ?
C17A C16A C15A C13A -88(2) . . . . ?
C17A C18A C51A C52A -111.8(8) . . . . ?
C17A C18A C51A C53A 131.4(8) . . . . ?
C17A C18A C51A C54A 12.2(11) . . . . ?
C28A C27A C1A C2A -90.9(15) . . . . ?
C28A C27A C26A C25A 0.9(19) . . . . ?
C28A C23A C24A C25A 2.6(19) . . . . ?
C3A C2A C1A C27A -95.1(19) . . . . ?
C3A C4A C31A C32A 9(3) . . . . ?
C3A C4A C31A C33A -109.1(18) . . . . ?
C3A C4A C31A C34A 136.1(17) . . . . ?
C15A C16A C21A O3A -2(2) . . . . ?
C15A C16A C21A C20A -176.3(17) . . . . ?
C15A C16A C17A C18A -176.3(12) . . . . ?
C15A C13A C12A C11A 178.2(9) . . . . ?
C6A C8A C9A C14A 89(4) . . . . ?
C6A C8A C9A C10A -94(4) . . . . ?
C6A C7A C2A C3A 2(4) . . . . ?
C6A C7A C2A C1A 178(2) . . . . ?
C6A C5A C4A C3A 0(3) . . . . ?
C6A C5A C4A C31A 179.9(18) . . . . ?
C22A C20A C19A C18A -174.5(11) . . . . ?
C22A C23A C24A C25A 175.1(11) . . . . ?
C2A C7A C6A C8A 172(3) . . . . ?
C2A C7A C6A C5A -3(4) . . . . ?
C2A C3A C4A C5A -1(2) . . . . ?
C2A C3A C4A C31A 179.3(18) . . . . ?
C27A C28A C23A C22A -173.8(12) . . . . ?
C27A C28A C23A C24A -2(2) . . . . ?
C27A C26A C25A C24A 0.1(18) . . . . ?
C27A C26A C25A C61A 179.3(11) . . . . ?
C4A C5A C6A C8A -173(2) . . . . ?
C4A C5A C6A C7A 2(3) . . . . ?
C4A C3A C2A C7A 0(3) . . . . ?
C4A C3A C2A C1A -175.7(15) . . . . ?
C4A C31A C33A C39A 179.6(13) . . . . ?
C4A C31A C34A C37A 173.0(14) . . . . ?
C1A C27A C26A C25A -179.7(12) . . . . ?
C32A C35A C40A C39A -60.2(19) . . . . ?
C32A C35A C36A C37A 48(2) . . . . ?
C32A C31A C33A C39A 60.4(19) . . . . ?
C32A C31A C34A C37A -61(2) . . . . ?
C10A C9A C14A O2A -168(2) . . . . ?
C10A C9A C14A C13A 5(5) . . . . ?
C10A C11A C41A C43A 51.1(19) . . . . ?
C10A C11A C41A C44A -66.1(14) . . . . ?
C10A C11A C41A C42A 172.8(11) . . . . ?
C26A C27A C1A C2A 89.7(15) . . . . ?
C26A C25A C61A C63A -139.3(11) . . . . ?
C26A C25A C61A C62A -16.7(13) . . . . ?
C26A C25A C61A C64A 99.8(12) . . . . ?
C18A C51A C52A C56A -172.9(8) . . . . ?
C18A C51A C53A C58A 177.1(8) . . . . ?
C18A C51A C54A C60A 175.6(8) . . . . ?
C23A C28A C27A C1A -179.5(12) . . . . ?
C23A C28A C27A C26A 0(2) . . . . ?
C23A C24A C25A C26A -1.8(17) . . . . ?
C23A C24A C25A C61A 178.8(10) . . . . ?
C12A C13A C15A C16A 95.0(16) . . . . ?
C12A C11A C41A C43A -132.8(15) . . . . ?
C12A C11A C41A C44A 110.0(12) . . . . ?
C12A C11A C41A C42A -11.1(18) . . . . ?
C24A C25A C61A C63A 40.0(11) . . . . ?
C24A C25A C61A C62A 162.6(8) . . . . ?
C24A C25A C61A C64A -80.9(10) . . . . ?
C35A C32A C31A C4A 179(2) . . . . ?
C35A C32A C31A C33A -66(3) . . . . ?
C35A C32A C31A C34A 53(4) . . . . ?
C35A C40A C39A C33A 56.8(18) . . . . ?
C35A C40A C39A C38A -58.8(14) . . . . ?
C35A C36A C37A C34A -53.6(18) . . . . ?
C35A C36A C37A C38A 67.2(15) . . . . ?
C31A C32A C35A C40A 63(3) . . . . ?
C31A C32A C35A C36A -48(4) . . . . ?
C31A C33A C39A C40A -54.4(19) . . . . ?
C31A C33A C39A C38A 61.5(16) . . . . ?
C31A C34A C37A C36A 60.2(19) . . . . ?
C31A C34A C37A C38A -58.6(18) . . . . ?
C33A C31A C34A C37A 59.8(17) . . . . ?
C33A C39A C38A C37A -59.3(15) . . . . ?
C34A C31A C33A C39A -62.0(16) . . . . ?
C40A C35A C36A C37A -64.2(15) . . . . ?
C40A C39A C38A C37A 56.6(13) . . . . ?
C11A C41A C44A C49A -179.5(11) . . . . ?
C11A C41A C42A C45A 176.7(12) . . . . ?
C43A C47A C46A C45A 62.0(15) . . . . ?
C43A C47A C48A C49A -59.4(16) . . . . ?
C43A C41A C44A C49A 59.4(16) . . . . ?
C43A C41A C42A C45A -59.0(17) . . . . ?
C25A C61A C62A C65A 173.6(7) . . . . ?
C25A C61A C64A C69A -175.0(6) . . . . ?
C36A C35A C40A C39A 60.8(15) . . . . ?
C47A C43A C41A C11A -174.8(14) . . . . ?
C47A C43A C41A C44A -56(2) . . . . ?
C47A C43A C41A C42A 61(2) . . . . ?
C41A C43A C47A C46A -64(2) . . . . ?
C41A C43A C47A C48A 59(2) . . . . ?
C41A C44A C49A C48A -61.5(15) . . . . ?
C41A C44A C49A C50A 55.4(16) . . . . ?
C39A C38A C37A C34A 59.3(14) . . . . ?
C39A C38A C37A C36A -61.5(13) . . . . ?
C44A C41A C42A C45A 56.3(15) . . . . ?
C44A C49A C48A C47A 60.4(16) . . . . ?
C44A C49A C50A C45A -53.7(15) . . . . ?
C46A C47A C48A C49A 59.4(15) . . . . ?
C46A C45A C42A C41A 61.4(17) . . . . ?
C46A C45A C50A C49A -63.7(14) . . . . ?
C42A C45A C46A C47A -63.2(16) . . . . ?
C42A C45A C50A C49A 55.7(16) . . . . ?
C42A C41A C44A C49A -56.9(14) . . . . ?
C48A C47A C46A C45A -59.3(15) . . . . ?
C48A C49A C50A C45A 62.7(14) . . . . ?
C50A C45A C46A C47A 58.5(14) . . . . ?
C50A C45A C42A C41A -56.3(17) . . . . ?
C50A C49A C48A C47A -58.3(15) . . . . ?
O2B Mn1B O1B C7B -81.8(16) . . . . ?
O2B C14B C9B C8B 3(6) . . . . ?
O2B C14B C9B C10B 171(3) . . . . ?
Mn1B O2B C14B C13B 81(4) . . . . ?
Mn1B O2B C14B C9B -93(5) . . . . ?
Mn1B O3B C21B C20B 96(3) . . . . ?
Mn1B O3B C21B C16B -96(2) . . . . ?
Mn1B O4B C28B C27B 90.6(19) . . . . ?
Mn1B O4B C28B C23B -94(2) . . . . ?
Mn1B O1B C7B C6B 88(4) . . . . ?
Mn1B O1B C7B C2B -89(3) . . . . ?
O3B Mn1B O4B C28B 83.6(13) . . . . ?
O4B Mn1B O1B C7B 95.1(16) . . . . ?
O1B Mn1B O4B C28B -93.5(13) . . . . ?
Mn2B O2B C14B C13B -84(5) . . . . ?
Mn2B O2B C14B C9B 102(4) . . . . ?
Mn2B Mn1B O4B C28B 125.5(13) 3_666 . . . ?
Mn2B Mn1B O1B C7B -170.4(13) 3_666 . . . ?
Mn2B O3B C21B C20B -62(4) 3_666 . . . ?
Mn2B O3B C21B C16B 106(3) 3_666 . . . ?
O5B Mn1B O4B C28B 167.4(13) . . . . ?
O5B Mn1B O1B C7B -158.5(16) . . . . ?
C6B C5B C4B C3B 6(3) . . . . ?
C6B C5B C4B C31B -167(2) . . . . ?
C6B C8B C9B C14B 96(5) . . . . ?
C6B C8B C9B C10B -71(5) . . . . ?
C5B C6B C7B O1B 179(3) . . . . ?
C5B C6B C7B C2B -3(5) . . . . ?
C5B C6B C8B C9B 82(4) . . . . ?
C5B C4B C3B C2B -8(3) . . . . ?
C5B C4B C31B C32B -66(3) . . . . ?
C5B C4B C31B C33B -174(3) . . . . ?
C5B C4B C31B C34B 54(3) . . . . ?
C4B C3B C2B C7B 4(4) . . . . ?
C4B C3B C2B C1B 177.7(19) . . . . ?
C4B C31B C34B C39B -171.4(19) . . . . ?
C3B C4B C31B C32B 121(2) . . . . ?
C3B C4B C31B C33B 13(4) . . . . ?
C3B C4B C31B C34B -119(2) . . . . ?
C3B C2B C7B O1B 179(3) . . . . ?
C3B C2B C7B C6B 1(5) . . . . ?
C3B C2B C1B C27B -89(3) . . . . ?
C2B C1B C27B C26B 91.8(19) . . . . ?
C2B C1B C27B C28B -93(2) . . . . ?
C7B C6B C5B C4B -1(4) . . . . ?
C7B C6B C8B C9B -94(5) . . . . ?
C7B C2B C1B C27B 84(3) . . . . ?
C8B C6B C5B C4B -177(3) . . . . ?
C8B C6B C7B O1B -5(6) . . . . ?
C8B C6B C7B C2B 173(3) . . . . ?
C8B C9B C10B C11B 172(3) . . . . ?
C1B C2B C7B O1B 6(5) . . . . ?
C1B C2B C7B C6B -172(3) . . . . ?
C1B C27B C26B C25B 177.0(15) . . . . ?
C1B C27B C28B O4B -1(3) . . . . ?
C1B C27B C28B C23B -176.2(17) . . . . ?
C27B C26B C25B C24B -2(2) . . . . ?
C27B C26B C25B C61B 172.5(14) . . . . ?
C26B C27B C28B O4B 175.2(16) . . . . ?
C26B C27B C28B C23B -1(3) . . . . ?
C26B C25B C24B C23B 3(2) . . . . ?
C26B C25B C61B C62B -1.4(16) . . . . ?
C26B C25B C61B C63B -124.8(13) . . . . ?
C26B C25B C61B C64B 117.5(13) . . . . ?
C25B C24B C23B C28B -2(3) . . . . ?
C25B C24B C23B C22B 172.7(14) . . . . ?
C25B C61B C63B C67B -174.5(9) . . . . ?
C25B C61B C64B C69B 178.7(9) . . . . ?
C24B C25B C61B C62B 173.1(11) . . . . ?
C24B C25B C61B C63B 49.7(15) . . . . ?
C24B C25B C61B C64B -68.0(14) . . . . ?
C24B C23B C28B O4B -174.7(16) . . . . ?
C24B C23B C28B C27B 1(3) . . . . ?
C24B C23B C22B C20B -79.5(19) . . . . ?
C23B C22B C20B C19B 90(2) . . . . ?
C23B C22B C20B C21B -87(2) . . . . ?
C28B C27B C26B C25B 1(2) . . . . ?
C28B C23B C22B C20B 95(2) . . . . ?
C22B C23B C28B O4B 11(3) . . . . ?
C22B C23B C28B C27B -173.8(15) . . . . ?
C22B C20B C19B C18B -173.8(16) . . . . ?
C22B C20B C21B O3B -19(4) . . . . ?
C22B C20B C21B C16B 171.7(16) . . . . ?
C20B C19B C18B C17B -2(2) . . . . ?
C20B C19B C18B C51B 174.2(16) . . . . ?
C19B C20B C21B O3B 164(2) . . . . ?
C19B C20B C21B C16B -5(3) . . . . ?
C19B C18B C17B C16B 5.6(18) . . . . ?
C19B C18B C51B C54B 167.6(10) . . . . ?
C19B C18B C51B C53B 49.2(13) . . . . ?
C19B C18B C51B C52B -74.7(13) . . . . ?
C18B C17B C16B C21B -12(3) . . . . ?
C18B C17B C16B C15B -179.8(12) . . . . ?
C18B C51B C54B C55B -173.7(11) . . . . ?
C18B C51B C53B C60B 172.7(11) . . . . ?
C18B C51B C52B C58B -176.3(11) . . . . ?
C17B C18B C51B C54B -16.5(18) . . . . ?
C17B C18B C51B C53B -134.9(15) . . . . ?
C17B C18B C51B C52B 101.2(16) . . . . ?
C17B C16B C21B O3B -160.6(19) . . . . ?
C17B C16B C21B C20B 10(3) . . . . ?
C17B C16B C15B C13B -104(2) . . . . ?
C16B C15B C13B C12B 88(2) . . . . ?
C16B C15B C13B C14B -90(3) . . . . ?
C21B C20B C19B C18B 2(3) . . . . ?
C21B C16B C15B C13B 85(2) . . . . ?
C15B C16B C21B O3B 6(3) . . . . ?
C15B C16B C21B C20B 177.4(18) . . . . ?
C15B C13B C12B C11B -175.0(12) . . . . ?
C15B C13B C14B O2B 3(4) . . . . ?
C15B C13B C14B C9B 177(3) . . . . ?
C13B C12B C11B C10B -1.1(19) . . . . ?
C13B C12B C11B C41B -178.8(14) . . . . ?
C13B C14B C9B C8B -171(3) . . . . ?
C13B C14B C9B C10B -4(6) . . . . ?
C12B C13B C14B O2B -174(2) . . . . ?
C12B C13B C14B C9B 0(4) . . . . ?
C12B C11B C41B C42B -54.2(19) . . . . ?
C12B C11B C41B C43B -165.3(17) . . . . ?
C12B C11B C41B C44B 69(2) . . . . ?
C14B C13B C12B C11B 3(3) . . . . ?
C14B C9B C10B C11B 6(5) . . . . ?
C9B C10B C11B C12B -3(3) . . . . ?
C9B C10B C11B C41B 174(3) . . . . ?
C10B C11B C41B C42B 128.2(15) . . . . ?
C10B C11B C41B C43B 17(2) . . . . ?
C10B C11B C41B C44B -108.5(17) . . . . ?
C11B C41B C44B C49B -179.8(15) . . . . ?
C42B C41B C44B C49B -56(2) . . . . ?
C43B C41B C44B C49B 55(2) . . . . ?
C43B C47B C48B C49B -58(2) . . . . ?
C41B C42B C45B C46B 67.8(19) . . . . ?
C41B C42B C45B C50B -52(2) . . . . ?
C41B C43B C47B C46B -67(2) . . . . ?
C41B C43B C47B C48B 55(3) . . . . ?
C46B C47B C48B C49B 61(2) . . . . ?
C47B C43B C41B C11B 179.2(18) . . . . ?
C47B C43B C41B C42B 63(2) . . . . ?
C47B C43B C41B C44B -52(3) . . . . ?
C47B C46B C45B C42B -63.9(18) . . . . ?
C47B C46B C45B C50B 56.3(19) . . . . ?
C47B C48B C49B C50B -58(2) . . . . ?
C47B C48B C49B C44B 57(2) . . . . ?
C48B C49B C50B C45B 58.1(18) . . . . ?
C48B C49B C44B C41B -56(2) . . . . ?
C49B C50B C45B C42B 55.2(19) . . . . ?
C49B C50B C45B C46B -60.6(19) . . . . ?
C50B C49B C44B C41B 58(2) . . . . ?
C44B C49B C50B C45B -56.6(19) . . . . ?
C45B C42B C41B C11B 178.5(14) . . . . ?
C45B C42B C41B C43B -64.8(18) . . . . ?
C45B C42B C41B C44B 51.3(18) . . . . ?
C45B C46B C47B C43B 63.6(18) . . . . ?
C45B C46B C47B C48B -57.8(18) . . . . ?
C36B C35B C32B C31B 60(2) . . . . ?
C36B C35B C40B C39B -60.8(17) . . . . ?
C36B C37B C38B C39B 52(2) . . . . ?
C36B C37B C33B C31B -77(4) . . . . ?
C35B C36B C37B C38B -55(2) . . . . ?
C35B C36B C37B C33B 67(2) . . . . ?
C35B C32B C31B C4B -176.7(16) . . . . ?
C35B C32B C31B C33B -57(2) . . . . ?
C35B C32B C31B C34B 58(2) . . . . ?
C35B C40B C39B C38B 62.3(18) . . . . ?
C35B C40B C39B C34B -56.0(19) . . . . ?
C32B C35B C40B C39B 58.7(18) . . . . ?
C32B C31B C34B C39B -55(2) . . . . ?
C40B C35B C32B C31B -60(2) . . . . ?
C40B C39B C34B C31B 53(2) . . . . ?
C37B C36B C35B C32B -65(2) . . . . ?
C37B C36B C35B C40B 54.3(18) . . . . ?
C37B C38B C39B C40B -52.6(19) . . . . ?
C37B C38B C39B C34B 69(2) . . . . ?
C37B C33B C31B C4B -179(3) . . . . ?
C37B C33B C31B C32B 72(4) . . . . ?
C37B C33B C31B C34B -44(5) . . . . ?
C38B C37B C33B C31B 49(5) . . . . ?
C38B C39B C34B C31B -69(2) . . . . ?
C33B C37B C38B C39B -61(3) . . . . ?
C33B C31B C34B C39B 55(3) . . . . ?
C31B C4B C3B C2B 164(2) . . . . ?
C69A C68A C67A C63A -59.8 . . . . ?
C69A C68A C67A C66A 59.7 . . . . ?
C68A C69A C70A C65A 59.7 . . . . ?
C68A C69A C64A C61A -59.8 . . . . ?
C68A C67A C63A C61A 59.8 . . . . ?
C68A C67A C66A C65A -59.7 . . . . ?
C67A C63A C61A C25A -178.6(7) . . . . ?
C67A C63A C61A C62A 59.9 . . . . ?
C67A C63A C61A C64A -59.8 . . . . ?
C63A C67A C66A C65A 59.8 . . . . ?
C63A C61A C62A C65A -59.8 . . . . ?
C63A C61A C64A C69A 59.8 . . . . ?
C61A C62A C65A C70A -60.0 . . . . ?
C61A C62A C65A C66A 59.9 . . . . ?
C62A C61A C64A C69A -60.0 . . . . ?
C62A C65A C70A C69A 60.0 . . . . ?
C62A C65A C66A C67A -60.0 . . . . ?
C70A C69A C68A C67A -59.7 . . . . ?
C70A C69A C64A C61A 59.8 . . . . ?
C70A C65A C66A C67A 59.9 . . . . ?
C64A C69A C68A C67A 59.8 . . . . ?
C64A C69A C70A C65A -59.9 . . . . ?
C64A C61A C62A C65A 59.8 . . . . ?
C66A C67A C63A C61A -59.8 . . . . ?
C66A C65A C70A C69A -59.8 . . . . ?
C62B C61B C63B C67B 60.0 . . . . ?
C62B C61B C64B C69B -59.9 . . . . ?
C62B C65B C70B C69B 59.9 . . . . ?
C61B C25B C24B C23B -172.3(14) . . . . ?
C61B C62B C65B C66B 59.9 . . . . ?
C61B C62B C65B C70B -59.9 . . . . ?
C61B C63B C67B C66B -59.8 . . . . ?
C61B C63B C67B C68B 59.8 . . . . ?
C63B C61B C64B C69B 59.9 . . . . ?
C63B C67B C66B C65B 59.8 . . . . ?
C63B C67B C68B C69B -59.8 . . . . ?
C67B C66B C65B C62B -60.0 . . . . ?
C67B C66B C65B C70B 59.9 . . . . ?
C67B C68B C69B C70B -59.9 . . . . ?
C67B C68B C69B C64B 59.9 . . . . ?
C66B C67B C68B C69B 59.8 . . . . ?
C66B C65B C70B C69B -59.9 . . . . ?
C68B C67B C66B C65B -59.8 . . . . ?
C68B C69B C64B C61B -60.0 . . . . ?
C65B C62B C61B C25B 175.8(10) . . . . ?
C65B C62B C61B C63B -59.9 . . . . ?
C65B C62B C61B C64B 59.8 . . . . ?
C65B C70B C69B C68B 59.9 . . . . ?
C65B C70B C69B C64B -59.9 . . . . ?
C70B C69B C64B C61B 59.8 . . . . ?
C64B C61B C63B C67B -59.9 . . . . ?
C51A C52A C56A C55A -59.8 . . . . ?
C51A C52A C56A C57A 59.8 . . . . ?
C52A C51A C53A C58A 59.8 . . . . ?
C52A C51A C54A C60A -59.9 . . . . ?
C52A C56A C55A C60A 59.7 . . . . ?
C52A C56A C57A C58A -59.8 . . . . ?
C56A C55A C60A C59A 60.0 . . . . ?
C56A C55A C60A C54A -59.7 . . . . ?
C55A C56A C57A C58A 60.0 . . . . ?
C55A C60A C59A C58A -59.9 . . . . ?
C55A C60A C54A C51A 59.9 . . . . ?
C60A C59A C58A C53A -59.9 . . . . ?
C60A C59A C58A C57A 59.9 . . . . ?
C59A C60A C54A C51A -59.8 . . . . ?
C59A C58A C53A C51A 59.9 . . . . ?
C59A C58A C57A C56A -59.9 . . . . ?
C53A C51A C52A C56A -59.9 . . . . ?
C53A C51A C54A C60A 59.8 . . . . ?
C53A C58A C57A C56A 59.8 . . . . ?
C54A C51A C52A C56A 59.8 . . . . ?
C54A C51A C53A C58A -59.9 . . . . ?
C54A C60A C59A C58A 59.9 . . . . ?
C57A C56A C55A C60A -60.0 . . . . ?
C57A C58A C53A C51A -59.9 . . . . ?
C51B C18B C17B C16B -170.0(16) . . . . ?
C51B C54B C55B C56B 56.6 . . . . ?
C51B C54B C55B C57B -63.9 . . . . ?
C51B C53B C60B C56B -59.8 . . . . ?
C51B C53B C60B C59B 59.8 . . . . ?
C54B C51B C53B C60B 55.2 . . . . ?
C54B C51B C52B C58B -57.4 . . . . ?
C54B C55B C57B C58B 62.3 . . . . ?
C53B C51B C54B C55B -55.0 . . . . ?
C53B C51B C52B C58B 59.8 . . . . ?
C53B C60B C56B C55B 59.8 . . . . ?
C53B C60B C59B C58B -59.8 . . . . ?
C60B C56B C55B C54B -59.7 . . . . ?
C60B C56B C55B C57B 60.0 . . . . ?
C56B C60B C59B C58B 59.9 . . . . ?
C56B C55B C57B C58B -59.9 . . . . ?
C55B C57B C58B C52B -59.9 . . . . ?
C55B C57B C58B C59B 59.9 . . . . ?
C57B C58B C52B C51B 59.9 . . . . ?
C57B C58B C59B C60B -59.9 . . . . ?
C52B C51B C54B C55B 62.4 . . . . ?
C52B C51B C53B C60B -59.8 . . . . ?
C52B C58B C59B C60B 59.9 . . . . ?
C59B C60B C56B C55B -59.9 . . . . ?
C59B C58B C52B C51B -59.8 . . . . ?
C73B C74B C75B C76B -0.1 . . . . ?
C73B C74B C75B C83B 179.9 . . . . ?
C73B C72B N72B Mn2A -170.3(4) . . . . ?
C73B C72B N72B C76B -0.1 . . . . ?
C74B C73B C72B N72B 0.0 . . . . ?
C74B C75B C76B C77B 180.0 . . . . ?
C74B C75B C76B N72B 0.0 . . . . ?
C74B C75B C83B C82B 180.0 . . . . ?
C75B C76B C77B C81B 0.1 . . . . ?
C75B C76B C77B N73B -180.0 . . . . ?
C75B C76B N72B Mn2A 171.8(3) . . . . ?
C75B C76B N72B C72B 0.1 . . . . ?
C75B C83B C82B C81B 0.0 . . . . ?
C76B C75B C83B C82B 0.0 . . . . ?
C76B C77B C81B C82B -0.1 . . . . ?
C76B C77B C81B C80B 180.0 . . . . ?
C76B C77B N73B Mn2A 8.1(3) . . . . ?
C76B C77B N73B C79B -180.0 . . . . ?
C72B C73B C74B C75B 0.1 . . . . ?
C83B C75B C76B C77B 0.0 . . . . ?
C83B C75B C76B N72B -180.0 . . . . ?
C77B C76B N72B Mn2A -8.2(3) . . . . ?
C77B C76B N72B C72B -179.9 . . . . ?
C77B C81B C82B C83B 0.1 . . . . ?
C77B C81B C80B C78B 0.1 . . . . ?
C81B C77B N73B Mn2A -172.0(3) . . . . ?
C81B C77B N73B C79B 0.0 . . . . ?
C81B C80B C78B C79B -0.1 . . . . ?
C82B C81B C80B C78B -179.9 . . . . ?
C80B C81B C82B C83B -180.0 . . . . ?
C80B C78B C79B N73B 0.1 . . . . ?
C78B C79B N73B Mn2A 170.3(4) . . . . ?
C78B C79B N73B C77B 0.0 . . . . ?
N72B C76B C77B C81B -179.9 . . . . ?
N72B C76B C77B N73B 0.0 . . . . ?
N73B C77B C81B C82B 179.9 . . . . ?
N73B C77B C81B C80B 0.0 . . . . ?
C73A C74A C75A C76A 0.0 . . . . ?
C73A C74A C75A C83A -180.0 . . . . ?
C73A C72A N71A Mn2B -169.7(5) . . . . ?
C73A C72A N71A C76A -0.1 . . . . ?
C74A C73A C72A N71A 0.0 . . . . ?
C74A C75A C76A C77A -179.9 . . . . ?
C74A C75A C76A N71A 0.0 . . . . ?
C74A C75A C83A C82A 180.0 . . . . ?
C75A C76A C77A C78A -0.1 . . . . ?
C75A C76A C77A N72A 180.0 . . . . ?
C75A C76A N71A Mn2B 171.5(4) . . . . ?
C75A C76A N71A C72A 0.1 . . . . ?
C75A C83A C82A C78A -0.1 . . . . ?
C76A C75A C83A C82A 0.0 . . . . ?
C76A C77A C78A C82A 0.0 . . . . ?
C76A C77A C78A C79A -179.9 . . . . ?
C76A C77A N72A Mn2B 8.7(4) . . . . ?
C76A C77A N72A C81A 179.9 . . . . ?
C72A C73A C74A C75A 0.0 . . . . ?
C83A C75A C76A C77A 0.1 . . . . ?
C83A C75A C76A N71A 180.0 . . . . ?
C77A C76A N71A Mn2B -8.6(4) . . . . ?
C77A C76A N71A C72A 180.0 . . . . ?
C77A C78A C82A C83A 0.0 . . . . ?
C77A C78A C79A C80A -0.1 . . . . ?
C78A C77A N72A Mn2B -171.2(4) . . . . ?
C78A C77A N72A C81A 0.0 . . . . ?
C78A C79A C80A C81A 0.1 . . . . ?
C82A C78A C79A C80A 180.0 . . . . ?
C79A C78A C82A C83A 180.0 . . . . ?
C79A C80A C81A N72A -0.1 . . . . ?
C80A C81A N72A Mn2B 169.7(5) . . . . ?
C80A C81A N72A C77A 0.0 . . . . ?
N71A C76A C77A C78A -180.0 . . . . ?
N71A C76A C77A N72A 0.1 . . . . ?
N72A C77A C78A C82A 180.0 . . . . ?
N72A C77A C78A C79A 0.0 . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.747 -0.897 -0.247 2148.5 536.4 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_vrf_PLAT080_azv181fin           
;
PROBLEM: Maximum Shift/Error ............................       1.74 Why ? 
RESPONSE: The crystal was of poor quality. The molecule contains a large 
number of disordered fragments, which further reduces the reflectivity 
of the crystal.
;
_vrf_PLAT084_azv181fin           
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.41 Report
RESPONSE: The crystal was of poor quality. The molecule contains a large 
number of disordered fragments, which further reduces the reflectivity 
of the crystal.
;
_vrf_PLAT420_azv181fin           
;
PROBLEM: D-H Bond Without Acceptor  O5A      --H5A      .     Please Check 
RESPONSE: The crystal structure contains a removed volume that may contain 
solvate molecules with potential hydrogen bond acceptors for a given hydrogen 
atom.
;
# start Validation Reply Form
_vrf_SHFSU01_azv181fin           
;
PROBLEM: The absolute value of parameter shift to su ratio > 0.20
RESPONSE: The crystal was of poor quality. The molecule contains a large 
number of disordered fragments, which further reduces the reflectivity 
of the crystal.
;
