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

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

data_an-1a
_database_code_depnum_ccdc_archive 'CCDC 1576314'
_audit_update_record             
;
2017-10-19 deposited with the CCDC.
2018-05-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C78 H78 Cl4 Mn2 O9 P6'
_chemical_formula_weight         1596.90

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

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

_cell_length_a                   13.2413(2)
_cell_length_b                   19.5421(4)
_cell_length_c                   29.2641(6)
_cell_angle_alpha                90
_cell_angle_beta                 92.638(2)
_cell_angle_gamma                90
_cell_volume                     7564.4(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    130(2)
_cell_measurement_reflns_used    12018
_cell_measurement_theta_min      3.54
_cell_measurement_theta_max      28.11

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.402
_exptl_crystal_F_000             3304
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.11
_exptl_absorpt_coefficient_mu    0.658
_shelx_estimated_absorpt_T_min   0.869
_shelx_estimated_absorpt_T_max   0.931
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.96728
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?

_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            AtlasS2
_diffrn_ambient_temperature      130(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed X-ray tube'
_diffrn_measurement_device_type  'New Xcalibur, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.6168
_diffrn_reflns_number            37756
_diffrn_reflns_av_unetI/netI     0.0422
_diffrn_reflns_av_R_equivalents  0.0329
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         3.246
_diffrn_reflns_theta_max         25.348
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             13807
_reflns_number_gt                10957
_reflns_threshold_expression     >2σ(I)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXT-2014 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2017 (Sheldrick, 2015)'
_computing_molecular_graphics    'ShelXle (Hübschle, 2011)'
_computing_publication_material  'CIFTAB-2014 (Sheldrick, 2015)'

_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0867P)²+8.8661P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         13807
_refine_ls_number_parameters     921
_refine_ls_number_restraints     854
_refine_ls_R_factor_all          0.0737
_refine_ls_R_factor_gt           0.0565
_refine_ls_wR_factor_ref         0.1535
_refine_ls_wR_factor_gt          0.1416
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.008
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.60147(3) 0.24066(2) 0.62354(2) 0.01648(13) Uani 1 1 d . . . . .
O11 O 0.76375(17) 0.25209(11) 0.61960(9) 0.0258(6) Uani 1 1 d . . . . .
O12 O 0.60414(16) 0.32260(11) 0.67364(8) 0.0218(5) Uani 1 1 d . . . . .
P11 P 0.82762(6) 0.31541(4) 0.62202(3) 0.0213(2) Uani 1 1 d . . . . .
P12 P 0.66863(6) 0.38553(4) 0.67768(3) 0.01728(19) Uani 1 1 d . . . . .
C1 C 0.7536(2) 0.39171(17) 0.63150(11) 0.0196(7) Uani 1 1 d . . . . .
H1A H 0.800432 0.430393 0.637831 0.024 Uiso 1 1 calc R U . . .
H1B H 0.713601 0.402491 0.602989 0.024 Uiso 1 1 calc R U . . .
C101 C 0.8854(2) 0.3308(2) 0.56870(12) 0.0286(8) Uani 1 1 d . . . . .
C102 C 0.9265(4) 0.2748(3) 0.54728(19) 0.0585(14) Uani 1 1 d . . . . .
H10A H 0.927370 0.231321 0.561782 0.070 Uiso 1 1 calc R U . . .
C103 C 0.9663(4) 0.2824(3) 0.5047(2) 0.0789(19) Uani 1 1 d . . . . .
H10B H 0.995375 0.244155 0.490195 0.095 Uiso 1 1 calc R U . . .
C104 C 0.9642(4) 0.3446(4) 0.48336(17) 0.0711(16) Uani 1 1 d . . . . .
H10C H 0.990870 0.349263 0.453930 0.085 Uiso 1 1 calc R U . . .
C105 C 0.9234(4) 0.4007(3) 0.50444(16) 0.0610(14) Uani 1 1 d . . . . .
H10D H 0.922800 0.443953 0.489671 0.073 Uiso 1 1 calc R U . . .
C106 C 0.8836(3) 0.3939(3) 0.54695(14) 0.0440(11) Uani 1 1 d . . . . .
H10E H 0.854966 0.432463 0.561320 0.053 Uiso 1 1 calc R U . . .
C111 C 0.9246(2) 0.30739(18) 0.66647(12) 0.0232(7) Uani 1 1 d . . . . .
C112 C 0.9924(3) 0.3586(2) 0.67665(16) 0.0503(12) Uani 1 1 d . . . . .
H11A H 0.989037 0.400212 0.659838 0.060 Uiso 1 1 calc R U . . .
C113 C 1.0661(4) 0.3500(3) 0.71156(18) 0.0608(14) Uani 1 1 d . . . . .
H11B H 1.113735 0.385391 0.718059 0.073 Uiso 1 1 calc R U . . .
C114 C 1.0706(3) 0.2907(3) 0.73668(15) 0.0464(11) Uani 1 1 d . . . . .
H11C H 1.120077 0.285473 0.760997 0.056 Uiso 1 1 calc R U . . .
C115 C 1.0033(4) 0.2392(3) 0.72642(18) 0.0562(13) Uani 1 1 d . . . . .
H11D H 1.007037 0.197706 0.743309 0.067 Uiso 1 1 calc R U . . .
C116 C 0.9297(3) 0.2472(2) 0.69150(17) 0.0454(11) Uani 1 1 d . . . . .
H11E H 0.882783 0.211443 0.684774 0.054 Uiso 1 1 calc R U . . .
C121 C 0.7438(2) 0.38618(17) 0.73017(11) 0.0202(7) Uani 1 1 d . . . . .
C122 C 0.7922(3) 0.4450(2) 0.74540(14) 0.0406(10) Uani 1 1 d . . . . .
H12A H 0.783755 0.486338 0.728606 0.049 Uiso 1 1 calc R U . . .
C123 C 0.8527(3) 0.4438(2) 0.78487(14) 0.0419(10) Uani 1 1 d . . . . .
H12B H 0.886391 0.484269 0.795053 0.050 Uiso 1 1 calc R U . . .
C124 C 0.8647(3) 0.3850(2) 0.80945(13) 0.0380(9) Uani 1 1 d . . . . .
H12C H 0.906279 0.384578 0.836785 0.046 Uiso 1 1 calc R U . . .
C125 C 0.8169(4) 0.3267(2) 0.79479(16) 0.0594(14) Uani 1 1 d . . . . .
H12D H 0.825841 0.285486 0.811697 0.071 Uiso 1 1 calc R U . . .
C126 C 0.7551(4) 0.3276(2) 0.75511(14) 0.0464(11) Uani 1 1 d . . . . .
H12E H 0.720645 0.287163 0.745331 0.056 Uiso 1 1 calc DR U . . .
C131 C 0.5964(2) 0.46304(17) 0.67577(11) 0.0191(7) Uani 1 1 d . . . . .
C132 C 0.5100(3) 0.46535(19) 0.70103(12) 0.0298(8) Uani 1 1 d . . . . .
H13A H 0.489812 0.426204 0.717560 0.036 Uiso 1 1 calc R U . . .
C133 C 0.4538(3) 0.5246(2) 0.70197(13) 0.0377(10) Uani 1 1 d . . . . .
H13B H 0.394846 0.526106 0.719264 0.045 Uiso 1 1 calc R U . . .
C134 C 0.4818(3) 0.5815(2) 0.67828(14) 0.0358(9) Uani 1 1 d . . . . .
H13C H 0.442740 0.622156 0.679396 0.043 Uiso 1 1 calc R U . . .
C135 C 0.5665(3) 0.5795(2) 0.65290(17) 0.0459(11) Uani 1 1 d . . . . .
H13D H 0.585892 0.618901 0.636377 0.055 Uiso 1 1 calc R U . . .
C136 C 0.6239(3) 0.5201(2) 0.65135(15) 0.0358(9) Uani 1 1 d . . . . .
H13E H 0.681984 0.518754 0.633509 0.043 Uiso 1 1 calc R U . . .
O21 O 0.57174(17) 0.31236(11) 0.56716(8) 0.0233(5) Uani 1 1 d . . . . .
O22 O 0.44150(16) 0.22496(12) 0.62837(8) 0.0234(5) Uani 1 1 d . . . . .
P21 P 0.49219(6) 0.30910(4) 0.52874(3) 0.0203(2) Uani 1 1 d . . . . .
P22 P 0.35592(6) 0.23583(5) 0.59379(3) 0.0209(2) Uani 1 1 d . . . . .
C2 C 0.4023(2) 0.24098(16) 0.53675(11) 0.0189(7) Uani 1 1 d . . . . .
H2A H 0.344040 0.247448 0.514751 0.023 Uiso 1 1 calc R U . . .
H2B H 0.434608 0.196867 0.529438 0.023 Uiso 1 1 calc R U . . .
C201 C 0.5450(3) 0.29240(17) 0.47423(12) 0.0236(7) Uani 1 1 d . . . . .
C202 C 0.6493(3) 0.29931(18) 0.47049(14) 0.0298(8) Uani 1 1 d . . . . .
H20A H 0.691021 0.310841 0.496637 0.036 Uiso 1 1 calc R U . . .
C203 C 0.6919(3) 0.2893(2) 0.42855(15) 0.0398(9) Uani 1 1 d . . . . .
H20B H 0.762692 0.294658 0.425869 0.048 Uiso 1 1 calc R U . . .
C204 C 0.6313(3) 0.2716(2) 0.39072(15) 0.0413(10) Uani 1 1 d . . . . .
H20C H 0.660754 0.264513 0.362107 0.050 Uiso 1 1 calc R U . . .
C205 C 0.5281(3) 0.26397(19) 0.39417(14) 0.0347(9) Uani 1 1 d . . . . .
H20D H 0.486998 0.251377 0.368055 0.042 Uiso 1 1 calc R U . . .
C206 C 0.4847(3) 0.27473(18) 0.43569(13) 0.0283(8) Uani 1 1 d . . . . .
H20E H 0.413691 0.270076 0.437957 0.034 Uiso 1 1 calc R U . . .
C211 C 0.4255(3) 0.38930(17) 0.52325(13) 0.0257(8) Uani 1 1 d . . . . .
C212 C 0.4534(3) 0.44219(19) 0.55269(14) 0.0325(9) Uani 1 1 d . . . . .
H21A H 0.504900 0.435085 0.575869 0.039 Uiso 1 1 calc R U . . .
C213 C 0.4068(3) 0.5051(2) 0.54855(16) 0.0429(10) Uani 1 1 d . . . . .
H21B H 0.425662 0.540941 0.569131 0.051 Uiso 1 1 calc R U . . .
C214 C 0.3332(3) 0.5161(2) 0.51485(18) 0.0498(12) Uani 1 1 d . . . . .
H21C H 0.301214 0.559446 0.511993 0.060 Uiso 1 1 calc R U . . .
C215 C 0.3059(3) 0.4639(2) 0.48514(19) 0.0557(13) Uani 1 1 d . . . . .
H21D H 0.255229 0.471796 0.461707 0.067 Uiso 1 1 calc R U . . .
C216 C 0.3511(3) 0.4003(2) 0.48885(16) 0.0443(11) Uani 1 1 d . . . . .
H21E H 0.331648 0.364644 0.468242 0.053 Uiso 1 1 calc R U . . .
C221 C 0.2883(3) 0.3134(2) 0.60365(13) 0.0302(8) Uani 1 1 d . . . . .
C222 C 0.2074(3) 0.3327(2) 0.57419(15) 0.0399(10) Uani 1 1 d . . . . .
H22A H 0.185652 0.303535 0.549690 0.048 Uiso 1 1 calc R U . . .
C223 C 0.1594(3) 0.3939(3) 0.58081(19) 0.0563(13) Uani 1 1 d . . . . .
H22B H 0.104555 0.407262 0.560705 0.068 Uiso 1 1 calc R U . . .
C224 C 0.1903(4) 0.4359(3) 0.6163(2) 0.0677(16) Uani 1 1 d . . . . .
H22C H 0.156480 0.478039 0.620714 0.081 Uiso 1 1 calc R U . . .
C225 C 0.2687(4) 0.4176(3) 0.6450(2) 0.0680(16) Uani 1 1 d . . . . .
H22D H 0.289004 0.446686 0.669717 0.082 Uiso 1 1 calc R U . . .
C226 C 0.3195(3) 0.3565(2) 0.63852(16) 0.0456(11) Uani 1 1 d . . . . .
H22E H 0.375702 0.344472 0.658216 0.055 Uiso 1 1 calc R U . . .
C231 C 0.2649(2) 0.16738(19) 0.59419(12) 0.0259(8) Uani 1 1 d . . . . .
C232 C 0.2661(3) 0.11239(19) 0.56402(13) 0.0271(8) Uani 1 1 d . . . . .
H23A H 0.312960 0.112174 0.540377 0.033 Uiso 1 1 calc R U . . .
C233 C 0.2001(3) 0.0579(2) 0.56795(14) 0.0322(8) Uani 1 1 d . . . . .
H23B H 0.202863 0.020139 0.547602 0.039 Uiso 1 1 calc R U . . .
C234 C 0.1302(3) 0.0587(2) 0.60151(14) 0.0396(10) Uani 1 1 d . . . . .
H23C H 0.085418 0.021187 0.604625 0.047 Uiso 1 1 calc R U . . .
C235 C 0.1257(3) 0.1142(2) 0.63055(15) 0.0452(11) Uani 1 1 d . . . . .
H23D H 0.076295 0.115098 0.653074 0.054 Uiso 1 1 calc R U . . .
C236 C 0.1924(3) 0.1688(2) 0.62731(14) 0.0411(10) Uani 1 1 d . . . . .
H23E H 0.188593 0.206730 0.647463 0.049 Uiso 1 1 calc R U . . .
O31 O 0.63081(17) 0.16757(12) 0.67750(8) 0.0231(5) Uani 1 1 d . . . . .
O32 O 0.61562(16) 0.15883(11) 0.57289(7) 0.0192(5) Uani 1 1 d . . . . .
P31 P 0.67936(6) 0.09864(4) 0.67688(3) 0.01729(19) Uani 1 1 d . . . . .
P32 P 0.68588(6) 0.09836(4) 0.57305(3) 0.01672(18) Uani 1 1 d . . . . .
C3 C 0.7546(2) 0.08676(16) 0.62763(10) 0.0164(6) Uani 1 1 d . . . . .
H3A H 0.783462 0.040019 0.628692 0.020 Uiso 1 1 calc R U . . .
H3B H 0.811716 0.119508 0.629549 0.020 Uiso 1 1 calc R U . . .
C301 C 0.7665(2) 0.08861(17) 0.72547(11) 0.0216(7) Uani 1 1 d . . . . .
C302 C 0.7538(3) 0.13069(18) 0.76284(12) 0.0272(8) Uani 1 1 d . . . . .
H30A H 0.699759 0.162680 0.762404 0.033 Uiso 1 1 calc R U . . .
C303 C 0.8197(3) 0.1262(2) 0.80085(13) 0.0375(9) Uani 1 1 d . . . . .
H30B H 0.810821 0.155131 0.826452 0.045 Uiso 1 1 calc R U . . .
C304 C 0.8973(3) 0.0805(2) 0.80157(14) 0.0439(10) Uani 1 1 d . . . . .
H30C H 0.942474 0.077744 0.827695 0.053 Uiso 1 1 calc R U . . .
C305 C 0.9109(3) 0.0381(2) 0.76479(15) 0.0463(11) Uani 1 1 d . . . . .
H30D H 0.965589 0.006597 0.765546 0.056 Uiso 1 1 calc R U . . .
C306 C 0.8447(3) 0.0414(2) 0.72644(13) 0.0360(9) Uani 1 1 d . . . . .
H30E H 0.853119 0.011675 0.701235 0.043 Uiso 1 1 calc R U . . .
C311 C 0.5863(3) 0.03202(18) 0.67691(11) 0.0242(7) Uani 1 1 d . . . . .
C312 C 0.6117(3) -0.03694(19) 0.67615(13) 0.0333(9) Uani 1 1 d . . . . .
H31A H 0.680608 -0.050428 0.675675 0.040 Uiso 1 1 calc R U . . .
C313 C 0.5363(4) -0.0858(2) 0.67608(15) 0.0511(12) Uani 1 1 d . . . . .
H31B H 0.553426 -0.132962 0.675398 0.061 Uiso 1 1 calc R U . . .
C314 C 0.4364(4) -0.0663(3) 0.67701(16) 0.0563(13) Uani 1 1 d . . . . .
H31C H 0.385092 -0.100263 0.677567 0.068 Uiso 1 1 calc R U . . .
C315 C 0.4102(3) 0.0017(3) 0.67713(15) 0.0501(12) Uani 1 1 d . . . . .
H31D H 0.340954 0.014563 0.676849 0.060 Uiso 1 1 calc R U . . .
C316 C 0.4844(3) 0.0515(2) 0.67766(13) 0.0360(9) Uani 1 1 d . . . . .
H31E H 0.466558 0.098550 0.678517 0.043 Uiso 1 1 calc R U . . .
C321 C 0.6162(2) 0.02101(17) 0.56205(11) 0.0184(7) Uani 1 1 d . . . . .
C322 C 0.5111(2) 0.02349(17) 0.56314(11) 0.0220(7) Uani 1 1 d . . . . .
H32A H 0.478122 0.065918 0.567804 0.026 Uiso 1 1 calc R U . . .
C323 C 0.4551(3) -0.03550(18) 0.55746(12) 0.0271(8) Uani 1 1 d . . . . .
H32B H 0.383403 -0.033610 0.557388 0.033 Uiso 1 1 calc R U . . .
C324 C 0.5034(3) -0.09759(18) 0.55184(12) 0.0270(8) Uani 1 1 d . . . . .
H32C H 0.464782 -0.138448 0.548715 0.032 Uiso 1 1 calc R U . . .
C325 C 0.6077(3) -0.10023(18) 0.55076(12) 0.0255(8) Uani 1 1 d . . . . .
H32D H 0.640564 -0.142852 0.546680 0.031 Uiso 1 1 calc R U . . .
C326 C 0.6640(2) -0.04098(17) 0.55562(11) 0.0211(7) Uani 1 1 d . . . . .
H32E H 0.735504 -0.042786 0.554555 0.025 Uiso 1 1 calc R U . . .
C331 C 0.7811(2) 0.10476(16) 0.53152(11) 0.0192(7) Uani 1 1 d . . . . .
C332 C 0.8775(3) 0.07764(19) 0.53837(12) 0.0270(8) Uani 1 1 d . . . . .
H33A H 0.896498 0.055727 0.566443 0.032 Uiso 1 1 calc R U . . .
C333 C 0.9460(3) 0.0827(2) 0.50400(14) 0.0316(8) Uani 1 1 d . . . . .
H33B H 1.012277 0.064785 0.509019 0.038 Uiso 1 1 calc R U . . .
C334 C 0.9194(3) 0.11315(19) 0.46277(13) 0.0298(8) Uani 1 1 d . . . . .
H33C H 0.966453 0.115648 0.439292 0.036 Uiso 1 1 calc R U . . .
C335 C 0.8234(3) 0.14006(19) 0.45594(13) 0.0312(8) Uani 1 1 d . . . . .
H33D H 0.804157 0.160916 0.427532 0.037 Uiso 1 1 calc R U . . .
C336 C 0.7552(3) 0.13679(18) 0.49021(12) 0.0259(8) Uani 1 1 d . . . . .
H33E H 0.690048 0.156601 0.485507 0.031 Uiso 1 1 calc R U . . .
Mn2 Mn 0.86569(4) 0.80303(3) 0.61346(2) 0.02511(15) Uani 1 1 d . . . . .
Cl1 Cl 0.80753(8) 0.77590(7) 0.53805(4) 0.0523(3) Uani 1 1 d . . . . .
Cl2 Cl 1.02178(7) 0.74541(5) 0.62511(3) 0.0331(2) Uani 1 1 d . . . . .
Cl3 Cl 0.89170(7) 0.92301(5) 0.62601(3) 0.0328(2) Uani 1 1 d . . . . .
Cl4 Cl 0.73789(9) 0.76063(7) 0.65958(4) 0.0576(3) Uani 1 1 d . . . . .
O1M O 0.8797(3) 0.53333(18) 0.64046(17) 0.0664(10) Uani 1 1 d D . . . .
C1M C 0.8953(5) 0.5761(3) 0.6081(2) 0.088(2) Uani 1 1 d . . . . .
H1M1 H 0.830427 0.593374 0.595540 0.132 Uiso 1 1 calc R U . . .
H1M2 H 0.931308 0.553071 0.583966 0.132 Uiso 1 1 calc R U . . .
H1M3 H 0.936208 0.614315 0.620303 0.132 Uiso 1 1 calc R U . . .
O2M O 0.8248(3) 0.62731(18) 0.70612(15) 0.0760(11) Uani 1 1 d . . . . .
H2M H 0.815217 0.663922 0.691513 0.114 Uiso 1 1 calc R U . . .
C2M C 0.7693(6) 0.6287(3) 0.7460(2) 0.0853(19) Uani 1 1 d . . . . .
H2M1 H 0.801370 0.598392 0.769045 0.128 Uiso 1 1 calc R U . . .
H2M2 H 0.700054 0.613241 0.738738 0.128 Uiso 1 1 calc R U . . .
H2M3 H 0.767986 0.675547 0.757946 0.128 Uiso 1 1 calc R U . . .
O31M O 0.5424(5) 0.2609(5) 0.7631(2) 0.053(2) Uani 0.569(15) 1 d . U P A 1
H31M H 0.555737 0.290403 0.743407 0.080 Uiso 0.569(15) 1 calc DR U P A 1
C31M C 0.4461(14) 0.2325(7) 0.7524(7) 0.052(3) Uani 0.569(15) 1 d . U P A 1
H31F H 0.416975 0.215421 0.780367 0.077 Uiso 0.569(15) 1 calc R U P A 1
H31G H 0.452763 0.194644 0.730750 0.077 Uiso 0.569(15) 1 calc R U P A 1
H31H H 0.401747 0.267709 0.738529 0.077 Uiso 0.569(15) 1 calc R U P A 1
O32M O 0.5340(7) 0.2148(8) 0.7552(3) 0.057(3) Uani 0.431(15) 1 d . U P A 2
H32M H 0.557199 0.207189 0.729429 0.086 Uiso 0.431(15) 1 calc R U P A 2
C32M C 0.4484(19) 0.2581(10) 0.7500(9) 0.053(4) Uani 0.431(15) 1 d . U P A 2
H32F H 0.410343 0.256698 0.777872 0.079 Uiso 0.431(15) 1 calc R U P A 2
H32G H 0.405132 0.242378 0.723972 0.079 Uiso 0.431(15) 1 calc R U P A 2
H32H H 0.470537 0.305082 0.744393 0.079 Uiso 0.431(15) 1 calc R U P A 2
H1M H 0.858(9) 0.559(5) 0.661(3) 0.24(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 O11 2.169(2) . yes
Mn1 O12 2.170(2) . yes
Mn1 O21 2.187(2) . yes
Mn1 O22 2.151(2) . yes
Mn1 O31 2.151(2) . yes
Mn1 O32 2.194(2) . yes
O11 P11 1.499(2) . ?
O12 P12 1.499(2) . ?
P11 C1 1.813(3) . ?
P11 C101 1.795(4) . ?
P11 C111 1.792(3) . ?
P12 C1 1.802(3) . ?
P12 C121 1.792(3) . ?
P12 C131 1.791(3) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C101 C102 1.385(6) . ?
C101 C106 1.388(6) . ?
C102 H10A 0.9500 . ?
C102 C103 1.383(7) . ?
C103 H10B 0.9500 . ?
C103 C104 1.366(9) . ?
C104 H10C 0.9500 . ?
C104 C105 1.379(8) . ?
C105 H10D 0.9500 . ?
C105 C106 1.380(6) . ?
C106 H10E 0.9500 . ?
C111 C112 1.368(5) . ?
C111 C116 1.385(5) . ?
C112 H11A 0.9500 . ?
C112 C113 1.390(6) . ?
C113 H11B 0.9500 . ?
C113 C114 1.371(7) . ?
C114 H11C 0.9500 . ?
C114 C115 1.368(7) . ?
C115 H11D 0.9500 . ?
C115 C116 1.389(6) . ?
C116 H11E 0.9500 . ?
C121 C122 1.380(5) . ?
C121 C126 1.362(5) . ?
C122 H12A 0.9500 . ?
C122 C123 1.375(6) . ?
C123 H12B 0.9500 . ?
C123 C124 1.361(6) . ?
C124 H12C 0.9500 . ?
C124 C125 1.362(6) . ?
C125 H12D 0.9500 . ?
C125 C126 1.389(6) . ?
C126 H12E 0.9500 . ?
C131 C132 1.391(5) . ?
C131 C136 1.383(5) . ?
C132 H13A 0.9500 . ?
C132 C133 1.378(5) . ?
C133 H13B 0.9500 . ?
C133 C134 1.369(6) . ?
C134 H13C 0.9500 . ?
C134 C135 1.374(6) . ?
C135 H13D 0.9500 . ?
C135 C136 1.389(5) . ?
C136 H13E 0.9500 . ?
O21 P21 1.506(2) . ?
O22 P22 1.499(2) . ?
P21 C2 1.808(3) . ?
P21 C201 1.801(4) . ?
P21 C211 1.802(3) . ?
P22 C2 1.808(3) . ?
P22 C221 1.791(4) . ?
P22 C231 1.801(4) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C201 C202 1.397(5) . ?
C201 C206 1.395(5) . ?
C202 H20A 0.9500 . ?
C202 C203 1.388(6) . ?
C203 H20B 0.9500 . ?
C203 C204 1.381(6) . ?
C204 H20C 0.9500 . ?
C204 C205 1.383(6) . ?
C205 H20D 0.9500 . ?
C205 C206 1.384(5) . ?
C206 H20E 0.9500 . ?
C211 C212 1.384(5) . ?
C211 C216 1.393(5) . ?
C212 H21A 0.9500 . ?
C212 C213 1.378(5) . ?
C213 H21B 0.9500 . ?
C213 C214 1.371(6) . ?
C214 H21C 0.9500 . ?
C214 C215 1.377(6) . ?
C215 H21D 0.9500 . ?
C215 C216 1.381(6) . ?
C216 H21E 0.9500 . ?
C221 C222 1.395(5) . ?
C221 C226 1.371(6) . ?
C222 H22A 0.9500 . ?
C222 C223 1.373(6) . ?
C223 H22B 0.9500 . ?
C223 C224 1.370(7) . ?
C224 H22C 0.9500 . ?
C224 C225 1.353(8) . ?
C225 H22D 0.9500 . ?
C225 C226 1.388(6) . ?
C226 H22E 0.9500 . ?
C231 C232 1.391(5) . ?
C231 C236 1.396(5) . ?
C232 H23A 0.9500 . ?
C232 C233 1.386(5) . ?
C233 H23B 0.9500 . ?
C233 C234 1.380(6) . ?
C234 H23C 0.9500 . ?
C234 C235 1.381(6) . ?
C235 H23D 0.9500 . ?
C235 C236 1.391(6) . ?
C236 H23E 0.9500 . ?
O31 P31 1.493(2) . ?
O32 P32 1.504(2) . ?
P31 C3 1.805(3) . ?
P31 C301 1.800(3) . ?
P31 C311 1.792(3) . ?
P32 C3 1.816(3) . ?
P32 C321 1.792(3) . ?
P32 C331 1.796(3) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C301 C302 1.385(5) . ?
C301 C306 1.386(5) . ?
C302 H30A 0.9500 . ?
C302 C303 1.385(5) . ?
C303 H30B 0.9500 . ?
C303 C304 1.362(6) . ?
C304 H30C 0.9500 . ?
C304 C305 1.376(6) . ?
C305 H30D 0.9500 . ?
C305 C306 1.394(6) . ?
C306 H30E 0.9500 . ?
C311 C312 1.389(5) . ?
C311 C316 1.403(5) . ?
C312 H31A 0.9500 . ?
C312 C313 1.381(6) . ?
C313 H31B 0.9500 . ?
C313 C314 1.379(7) . ?
C314 H31C 0.9500 . ?
C314 C315 1.374(7) . ?
C315 H31D 0.9500 . ?
C315 C316 1.383(6) . ?
C316 H31E 0.9500 . ?
C321 C322 1.394(4) . ?
C321 C326 1.383(5) . ?
C322 H32A 0.9500 . ?
C322 C323 1.377(5) . ?
C323 H32B 0.9500 . ?
C323 C324 1.385(5) . ?
C324 H32C 0.9500 . ?
C324 C325 1.384(5) . ?
C325 H32D 0.9500 . ?
C325 C326 1.381(5) . ?
C326 H32E 0.9500 . ?
C331 C332 1.388(5) . ?
C331 C336 1.390(5) . ?
C332 H33A 0.9500 . ?
C332 C333 1.388(5) . ?
C333 H33B 0.9500 . ?
C333 C334 1.377(5) . ?
C334 H33C 0.9500 . ?
C334 C335 1.381(5) . ?
C335 H33D 0.9500 . ?
C335 C336 1.381(5) . ?
C336 H33E 0.9500 . ?
Mn2 Cl1 2.3638(11) . ?
Mn2 Cl2 2.3644(10) . ?
Mn2 Cl3 2.3956(11) . ?
Mn2 Cl4 2.3628(12) . ?
O1M C1M 1.285(7) . ?
O1M H1M 0.85(2) . ?
C1M H1M1 0.9800 . ?
C1M H1M2 0.9800 . ?
C1M H1M3 0.9800 . ?
O2M H2M 0.8400 . ?
O2M C2M 1.407(7) . ?
C2M H2M1 0.9800 . ?
C2M H2M2 0.9800 . ?
C2M H2M3 0.9800 . ?
O31M H31M 0.8400 . ?
O31M C31M 1.41(2) . ?
C31M H31F 0.9800 . ?
C31M H31G 0.9800 . ?
C31M H31H 0.9800 . ?
O32M H32M 0.8400 . ?
O32M C32M 1.42(3) . ?
C32M H32F 0.9800 . ?
C32M H32G 0.9800 . ?
C32M H32H 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O11 Mn1 O12 88.54(9) . . yes
O11 Mn1 O21 92.19(9) . . yes
O11 Mn1 O32 85.62(9) . . yes
O12 Mn1 O21 91.93(9) . . yes
O12 Mn1 O32 174.15(8) . . yes
O21 Mn1 O32 88.58(8) . . yes
O22 Mn1 O11 177.60(9) . . yes
O22 Mn1 O12 92.66(9) . . yes
O22 Mn1 O21 89.85(9) . . yes
O22 Mn1 O32 93.17(9) . . yes
O31 Mn1 O11 87.80(9) . . yes
O31 Mn1 O12 89.85(9) . . yes
O31 Mn1 O21 178.22(9) . . yes
O31 Mn1 O22 90.13(9) . . yes
O31 Mn1 O32 89.65(8) . . yes
P11 O11 Mn1 129.87(13) . . ?
P12 O12 Mn1 130.56(13) . . ?
O11 P11 C1 112.23(14) . . ?
O11 P11 C101 111.07(16) . . ?
O11 P11 C111 110.25(16) . . ?
C101 P11 C1 104.50(17) . . ?
C111 P11 C1 109.60(16) . . ?
C111 P11 C101 109.01(16) . . ?
O12 P12 C1 111.65(14) . . ?
O12 P12 C121 111.44(15) . . ?
O12 P12 C131 112.96(14) . . ?
C121 P12 C1 107.52(15) . . ?
C131 P12 C1 105.72(15) . . ?
C131 P12 C121 107.19(15) . . ?
P11 C1 H1A 108.6 . . ?
P11 C1 H1B 108.6 . . ?
P12 C1 P11 114.85(18) . . ?
P12 C1 H1A 108.6 . . ?
P12 C1 H1B 108.6 . . ?
H1A C1 H1B 107.5 . . ?
C102 C101 P11 117.0(4) . . ?
C102 C101 C106 119.6(4) . . ?
C106 C101 P11 123.3(3) . . ?
C101 C102 H10A 120.1 . . ?
C103 C102 C101 119.8(5) . . ?
C103 C102 H10A 120.1 . . ?
C102 C103 H10B 119.8 . . ?
C104 C103 C102 120.5(5) . . ?
C104 C103 H10B 119.8 . . ?
C103 C104 H10C 119.9 . . ?
C103 C104 C105 120.1(5) . . ?
C105 C104 H10C 119.9 . . ?
C104 C105 H10D 120.0 . . ?
C104 C105 C106 120.1(5) . . ?
C106 C105 H10D 120.0 . . ?
C101 C106 H10E 120.0 . . ?
C105 C106 C101 119.9(4) . . ?
C105 C106 H10E 120.0 . . ?
C112 C111 P11 122.3(3) . . ?
C112 C111 C116 119.4(4) . . ?
C116 C111 P11 118.3(3) . . ?
C111 C112 H11A 119.9 . . ?
C111 C112 C113 120.1(4) . . ?
C113 C112 H11A 119.9 . . ?
C112 C113 H11B 119.7 . . ?
C114 C113 C112 120.6(4) . . ?
C114 C113 H11B 119.7 . . ?
C113 C114 H11C 120.3 . . ?
C115 C114 C113 119.4(4) . . ?
C115 C114 H11C 120.3 . . ?
C114 C115 H11D 119.8 . . ?
C114 C115 C116 120.4(4) . . ?
C116 C115 H11D 119.8 . . ?
C111 C116 C115 120.0(4) . . ?
C111 C116 H11E 120.0 . . ?
C115 C116 H11E 120.0 . . ?
C122 C121 P12 121.0(3) . . ?
C126 C121 P12 119.8(3) . . ?
C126 C121 C122 119.3(3) . . ?
C121 C122 H12A 120.0 . . ?
C123 C122 C121 120.1(4) . . ?
C123 C122 H12A 120.0 . . ?
C122 C123 H12B 119.7 . . ?
C124 C123 C122 120.5(4) . . ?
C124 C123 H12B 119.7 . . ?
C123 C124 H12C 120.1 . . ?
C123 C124 C125 119.9(4) . . ?
C125 C124 H12C 120.1 . . ?
C124 C125 H12D 120.0 . . ?
C124 C125 C126 120.0(4) . . ?
C126 C125 H12D 120.0 . . ?
C121 C126 C125 120.3(4) . . ?
C121 C126 H12E 119.9 . . ?
C125 C126 H12E 119.9 . . ?
C132 C131 P12 117.5(3) . . ?
C136 C131 P12 123.1(3) . . ?
C136 C131 C132 119.4(3) . . ?
C131 C132 H13A 120.1 . . ?
C133 C132 C131 119.7(3) . . ?
C133 C132 H13A 120.1 . . ?
C132 C133 H13B 119.6 . . ?
C134 C133 C132 120.8(4) . . ?
C134 C133 H13B 119.6 . . ?
C133 C134 H13C 120.1 . . ?
C133 C134 C135 119.9(4) . . ?
C135 C134 H13C 120.1 . . ?
C134 C135 H13D 119.9 . . ?
C134 C135 C136 120.1(4) . . ?
C136 C135 H13D 119.9 . . ?
C131 C136 C135 120.0(3) . . ?
C131 C136 H13E 120.0 . . ?
C135 C136 H13E 120.0 . . ?
P21 O21 Mn1 129.17(13) . . ?
P22 O22 Mn1 130.65(14) . . ?
O21 P21 C2 112.10(15) . . ?
O21 P21 C201 112.47(15) . . ?
O21 P21 C211 110.64(15) . . ?
C201 P21 C2 105.43(16) . . ?
C201 P21 C211 106.69(16) . . ?
C211 P21 C2 109.23(16) . . ?
O22 P22 C2 110.65(14) . . ?
O22 P22 C221 112.27(16) . . ?
O22 P22 C231 112.05(15) . . ?
C221 P22 C2 107.17(17) . . ?
C221 P22 C231 106.78(17) . . ?
C231 P22 C2 107.65(16) . . ?
P21 C2 H2A 108.6 . . ?
P21 C2 H2B 108.6 . . ?
P22 C2 P21 114.47(18) . . ?
P22 C2 H2A 108.6 . . ?
P22 C2 H2B 108.6 . . ?
H2A C2 H2B 107.6 . . ?
C202 C201 P21 118.5(3) . . ?
C206 C201 P21 122.0(3) . . ?
C206 C201 C202 119.5(3) . . ?
C201 C202 H20A 120.0 . . ?
C203 C202 C201 119.9(4) . . ?
C203 C202 H20A 120.0 . . ?
C202 C203 H20B 120.0 . . ?
C204 C203 C202 119.9(4) . . ?
C204 C203 H20B 120.0 . . ?
C203 C204 H20C 119.7 . . ?
C203 C204 C205 120.5(4) . . ?
C205 C204 H20C 119.7 . . ?
C204 C205 H20D 120.0 . . ?
C204 C205 C206 120.0(4) . . ?
C206 C205 H20D 120.0 . . ?
C201 C206 H20E 119.9 . . ?
C205 C206 C201 120.1(4) . . ?
C205 C206 H20E 119.9 . . ?
C212 C211 P21 118.6(3) . . ?
C212 C211 C216 119.5(3) . . ?
C216 C211 P21 121.8(3) . . ?
C211 C212 H21A 119.8 . . ?
C213 C212 C211 120.4(4) . . ?
C213 C212 H21A 119.8 . . ?
C212 C213 H21B 119.9 . . ?
C214 C213 C212 120.2(4) . . ?
C214 C213 H21B 119.9 . . ?
C213 C214 H21C 120.1 . . ?
C213 C214 C215 119.7(4) . . ?
C215 C214 H21C 120.1 . . ?
C214 C215 H21D 119.5 . . ?
C214 C215 C216 121.1(4) . . ?
C216 C215 H21D 119.5 . . ?
C211 C216 H21E 120.5 . . ?
C215 C216 C211 119.1(4) . . ?
C215 C216 H21E 120.5 . . ?
C222 C221 P22 120.2(3) . . ?
C226 C221 P22 120.3(3) . . ?
C226 C221 C222 119.4(4) . . ?
C221 C222 H22A 120.2 . . ?
C223 C222 C221 119.7(4) . . ?
C223 C222 H22A 120.2 . . ?
C222 C223 H22B 119.9 . . ?
C224 C223 C222 120.3(5) . . ?
C224 C223 H22B 119.9 . . ?
C223 C224 H22C 119.8 . . ?
C225 C224 C223 120.4(5) . . ?
C225 C224 H22C 119.8 . . ?
C224 C225 H22D 119.8 . . ?
C224 C225 C226 120.4(5) . . ?
C226 C225 H22D 119.8 . . ?
C221 C226 C225 119.9(4) . . ?
C221 C226 H22E 120.1 . . ?
C225 C226 H22E 120.1 . . ?
C232 C231 P22 122.8(3) . . ?
C232 C231 C236 119.0(3) . . ?
C236 C231 P22 118.1(3) . . ?
C231 C232 H23A 119.5 . . ?
C233 C232 C231 121.0(3) . . ?
C233 C232 H23A 119.5 . . ?
C232 C233 H23B 120.1 . . ?
C234 C233 C232 119.8(4) . . ?
C234 C233 H23B 120.1 . . ?
C233 C234 H23C 120.1 . . ?
C233 C234 C235 119.8(4) . . ?
C235 C234 H23C 120.1 . . ?
C234 C235 H23D 119.5 . . ?
C234 C235 C236 121.0(4) . . ?
C236 C235 H23D 119.5 . . ?
C231 C236 H23E 120.3 . . ?
C235 C236 C231 119.4(4) . . ?
C235 C236 H23E 120.3 . . ?
P31 O31 Mn1 130.80(13) . . ?
P32 O32 Mn1 129.98(13) . . ?
O31 P31 C3 112.31(14) . . ?
O31 P31 C301 110.44(15) . . ?
O31 P31 C311 111.04(15) . . ?
C301 P31 C3 105.03(15) . . ?
C311 P31 C3 108.17(15) . . ?
C311 P31 C301 109.64(16) . . ?
O32 P32 C3 112.70(14) . . ?
O32 P32 C321 110.41(14) . . ?
O32 P32 C331 113.38(14) . . ?
C321 P32 C3 106.61(15) . . ?
C321 P32 C331 108.00(15) . . ?
C331 P32 C3 105.35(15) . . ?
P31 C3 P32 114.42(16) . . ?
P31 C3 H3A 108.7 . . ?
P31 C3 H3B 108.7 . . ?
P32 C3 H3A 108.7 . . ?
P32 C3 H3B 108.7 . . ?
H3A C3 H3B 107.6 . . ?
C302 C301 P31 117.5(3) . . ?
C302 C301 C306 119.8(3) . . ?
C306 C301 P31 122.7(3) . . ?
C301 C302 H30A 119.9 . . ?
C303 C302 C301 120.1(4) . . ?
C303 C302 H30A 119.9 . . ?
C302 C303 H30B 120.0 . . ?
C304 C303 C302 120.1(4) . . ?
C304 C303 H30B 120.0 . . ?
C303 C304 H30C 119.7 . . ?
C303 C304 C305 120.6(4) . . ?
C305 C304 H30C 119.7 . . ?
C304 C305 H30D 119.9 . . ?
C304 C305 C306 120.1(4) . . ?
C306 C305 H30D 119.9 . . ?
C301 C306 C305 119.3(4) . . ?
C301 C306 H30E 120.4 . . ?
C305 C306 H30E 120.4 . . ?
C312 C311 P31 122.5(3) . . ?
C312 C311 C316 119.8(3) . . ?
C316 C311 P31 117.7(3) . . ?
C311 C312 H31A 120.2 . . ?
C313 C312 C311 119.7(4) . . ?
C313 C312 H31A 120.2 . . ?
C312 C313 H31B 119.9 . . ?
C314 C313 C312 120.3(4) . . ?
C314 C313 H31B 119.9 . . ?
C313 C314 H31C 119.7 . . ?
C315 C314 C313 120.6(4) . . ?
C315 C314 H31C 119.7 . . ?
C314 C315 H31D 120.0 . . ?
C314 C315 C316 120.1(4) . . ?
C316 C315 H31D 120.0 . . ?
C311 C316 H31E 120.2 . . ?
C315 C316 C311 119.5(4) . . ?
C315 C316 H31E 120.2 . . ?
C322 C321 P32 118.2(3) . . ?
C326 C321 P32 121.9(2) . . ?
C326 C321 C322 119.8(3) . . ?
C321 C322 H32A 120.0 . . ?
C323 C322 C321 120.1(3) . . ?
C323 C322 H32A 120.0 . . ?
C322 C323 H32B 120.0 . . ?
C322 C323 C324 119.9(3) . . ?
C324 C323 H32B 120.0 . . ?
C323 C324 H32C 119.9 . . ?
C325 C324 C323 120.1(3) . . ?
C325 C324 H32C 119.9 . . ?
C324 C325 H32D 120.0 . . ?
C326 C325 C324 120.1(3) . . ?
C326 C325 H32D 120.0 . . ?
C321 C326 H32E 120.0 . . ?
C325 C326 C321 120.0(3) . . ?
C325 C326 H32E 120.0 . . ?
C332 C331 P32 123.0(3) . . ?
C332 C331 C336 119.1(3) . . ?
C336 C331 P32 117.8(2) . . ?
C331 C332 H33A 120.2 . . ?
C331 C332 C333 119.7(3) . . ?
C333 C332 H33A 120.2 . . ?
C332 C333 H33B 119.5 . . ?
C334 C333 C332 121.1(3) . . ?
C334 C333 H33B 119.5 . . ?
C333 C334 H33C 120.4 . . ?
C333 C334 C335 119.2(3) . . ?
C335 C334 H33C 120.4 . . ?
C334 C335 H33D 119.8 . . ?
C336 C335 C334 120.3(3) . . ?
C336 C335 H33D 119.8 . . ?
C331 C336 H33E 119.7 . . ?
C335 C336 C331 120.6(3) . . ?
C335 C336 H33E 119.7 . . ?
Cl1 Mn2 Cl2 105.84(4) . . ?
Cl1 Mn2 Cl3 113.64(5) . . ?
Cl2 Mn2 Cl3 108.99(4) . . ?
Cl4 Mn2 Cl1 104.10(5) . . ?
Cl4 Mn2 Cl2 113.26(5) . . ?
Cl4 Mn2 Cl3 110.94(5) . . ?
C1M O1M H1M 102(9) . . ?
O1M C1M H1M1 109.5 . . ?
O1M C1M H1M2 109.5 . . ?
O1M C1M H1M3 109.5 . . ?
H1M1 C1M H1M2 109.5 . . ?
H1M1 C1M H1M3 109.5 . . ?
H1M2 C1M H1M3 109.5 . . ?
C2M O2M H2M 109.5 . . ?
O2M C2M H2M1 109.5 . . ?
O2M C2M H2M2 109.5 . . ?
O2M C2M H2M3 109.5 . . ?
H2M1 C2M H2M2 109.5 . . ?
H2M1 C2M H2M3 109.5 . . ?
H2M2 C2M H2M3 109.5 . . ?
C31M O31M H31M 109.5 . . ?
O31M C31M H31F 109.5 . . ?
O31M C31M H31G 109.5 . . ?
O31M C31M H31H 109.5 . . ?
H31F C31M H31G 109.5 . . ?
H31F C31M H31H 109.5 . . ?
H31G C31M H31H 109.5 . . ?
C32M O32M H32M 109.5 . . ?
O32M C32M H32F 109.5 . . ?
O32M C32M H32G 109.5 . . ?
O32M C32M H32H 109.5 . . ?
H32F C32M H32G 109.5 . . ?
H32F C32M H32H 109.5 . . ?
H32G C32M H32H 109.5 . . ?

_refine_diff_density_max         2.613
_refine_diff_density_min         -0.520
_refine_diff_density_rms         0.094

####################################################################### 
# 
# 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_an-8
_database_code_depnum_ccdc_archive 'CCDC 1576317'
_audit_update_record             
;
2017-09-25 deposited with the CCDC.
2018-05-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C89.50 H80.25 Br4 Mn2 N2.75 O6 P6'
_chemical_formula_weight         1905.65

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

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

_cell_length_a                   14.9083(3)
_cell_length_b                   28.8164(5)
_cell_length_c                   22.3826(4)
_cell_angle_alpha                90
_cell_angle_beta                 100.5034(18)
_cell_angle_gamma                90
_cell_volume                     9454.5(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    130(2)
_cell_measurement_reflns_used    11692
_cell_measurement_theta_min      3.49
_cell_measurement_theta_max      27.87

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.339
_exptl_crystal_F_000             3858
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.51
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.17
_exptl_absorpt_coefficient_mu    2.108
_shelx_estimated_absorpt_T_min   0.413
_shelx_estimated_absorpt_T_max   0.716
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.75540
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?

_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            AtlasS2
_diffrn_ambient_temperature      130(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed X-ray tube'
_diffrn_measurement_device_type  'New Xcalibur, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.6168
_diffrn_reflns_number            41704
_diffrn_reflns_av_unetI/netI     0.0391
_diffrn_reflns_av_R_equivalents  0.0248
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         3.358
_diffrn_reflns_theta_max         26.022
_diffrn_reflns_theta_full        25.500
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measured_fraction_theta_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_point_group_measured_fraction_full 0.988
_reflns_number_total             18117
_reflns_number_gt                14271
_reflns_threshold_expression     >2σ(I)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXT-2014 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2015)'
_computing_molecular_graphics    'ShelXle (Hübschle, 2011)'
_computing_publication_material  'CIFTAB-2014 (Sheldrick, 2015)'

_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1145P)²+28.9400P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         18117
_refine_ls_number_parameters     1081
_refine_ls_number_restraints     1131
_refine_ls_R_factor_all          0.0851
_refine_ls_R_factor_gt           0.0660
_refine_ls_wR_factor_ref         0.2061
_refine_ls_wR_factor_gt          0.1901
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_restrained_S_all      1.103
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.18538(4) 0.62017(2) 0.27559(3) 0.01509(15) Uani 1 1 d . U . . .
O11 O 0.2998(2) 0.62824(12) 0.23026(14) 0.0256(7) Uani 1 1 d . U . . .
O12 O 0.2440(2) 0.67020(11) 0.34201(14) 0.0226(6) Uani 1 1 d . U . . .
P11 P 0.38798(7) 0.65049(4) 0.22447(5) 0.0206(2) Uani 1 1 d . U . . .
P12 P 0.32031(7) 0.70108(4) 0.37000(5) 0.0194(2) Uani 1 1 d . U . . .
C111 C 0.4638(3) 0.60775(18) 0.2021(2) 0.0275(10) Uani 1 1 d . U . . .
C112 C 0.4547(4) 0.56263(19) 0.2208(2) 0.0352(11) Uani 1 1 d . U . . .
H112 H 0.4105 0.5554 0.2451 0.042 Uiso 1 1 calc R U . . .
C113 C 0.5097(4) 0.5278(2) 0.2045(3) 0.0471(14) Uani 1 1 d . U . . .
H113 H 0.5027 0.4968 0.2173 0.057 Uiso 1 1 calc R U . . .
C114 C 0.5743(4) 0.5379(2) 0.1698(3) 0.0545(16) Uani 1 1 d . U . . .
H114 H 0.6113 0.5139 0.1582 0.065 Uiso 1 1 calc R U . . .
C115 C 0.5846(5) 0.5819(3) 0.1525(4) 0.073(2) Uani 1 1 d . U . . .
H115 H 0.6310 0.5890 0.1299 0.087 Uiso 1 1 calc R U . . .
C116 C 0.5279(5) 0.6180(2) 0.1673(4) 0.0586(19) Uani 1 1 d . U . . .
H116 H 0.5342 0.6487 0.1534 0.070 Uiso 1 1 calc R U . . .
C121 C 0.3721(3) 0.69632(18) 0.1693(2) 0.0281(10) Uani 1 1 d . U . . .
C122 C 0.4423(4) 0.72736(19) 0.1641(2) 0.0353(12) Uani 1 1 d . U . . .
H122 H 0.4997 0.7248 0.1906 0.042 Uiso 1 1 calc R U . . .
C123 C 0.4281(5) 0.7618(2) 0.1203(3) 0.0527(16) Uani 1 1 d . U . . .
H123 H 0.4756 0.7829 0.1164 0.063 Uiso 1 1 calc R U . . .
C124 C 0.3441(5) 0.7653(3) 0.0825(3) 0.068(2) Uani 1 1 d . U . . .
H124 H 0.3350 0.7885 0.0518 0.082 Uiso 1 1 calc R U . . .
C125 C 0.2732(5) 0.7357(3) 0.0881(3) 0.066(2) Uani 1 1 d . U . . .
H125 H 0.2153 0.7394 0.0627 0.079 Uiso 1 1 calc R U . . .
C126 C 0.2875(4) 0.7004(2) 0.1318(2) 0.0433(14) Uani 1 1 d . U . . .
H126 H 0.2398 0.6794 0.1356 0.052 Uiso 1 1 calc R U . . .
C131 C 0.3892(3) 0.67363(16) 0.4344(2) 0.0241(9) Uani 1 1 d . U . . .
C132 C 0.3543(3) 0.63439(17) 0.4588(2) 0.0292(10) Uani 1 1 d . U . . .
H132 H 0.2958 0.6227 0.4415 0.035 Uiso 1 1 calc R U . . .
C133 C 0.4063(4) 0.6129(2) 0.5085(3) 0.0435(13) Uani 1 1 d . U . . .
H133 H 0.3827 0.5864 0.5256 0.052 Uiso 1 1 calc R U . . .
C134 C 0.4914(4) 0.6291(2) 0.5336(3) 0.0458(13) Uani 1 1 d . U . . .
H134 H 0.5259 0.6138 0.5678 0.055 Uiso 1 1 calc R U . . .
C135 C 0.5268(4) 0.6673(2) 0.5094(2) 0.0444(13) Uani 1 1 d . U . . .
H135 H 0.5861 0.6782 0.5264 0.053 Uiso 1 1 calc R U . . .
C136 C 0.4755(3) 0.6899(2) 0.4601(2) 0.0329(11) Uani 1 1 d . U . . .
H136 H 0.4993 0.7167 0.4437 0.039 Uiso 1 1 calc R U . . .
C141 C 0.2741(3) 0.75388(16) 0.3955(2) 0.0269(10) Uani 1 1 d . U . . .
C142 C 0.1815(3) 0.76206(18) 0.3760(3) 0.0335(11) Uani 1 1 d . U . . .
H142 H 0.1456 0.7411 0.3488 0.040 Uiso 1 1 calc R U . . .
C143 C 0.1420(4) 0.8011(2) 0.3965(3) 0.0479(14) Uani 1 1 d . U . . .
H143 H 0.0784 0.8065 0.3840 0.057 Uiso 1 1 calc R U . . .
C144 C 0.1935(5) 0.8321(2) 0.4347(3) 0.0504(15) Uani 1 1 d . U . . .
H144 H 0.1661 0.8591 0.4478 0.060 Uiso 1 1 calc R U . . .
C145 C 0.2846(5) 0.8240(2) 0.4539(4) 0.0600(18) Uani 1 1 d . U . . .
H145 H 0.3201 0.8455 0.4804 0.072 Uiso 1 1 calc R U . . .
C146 C 0.3260(4) 0.7847(2) 0.4350(3) 0.0475(15) Uani 1 1 d . U . . .
H146 H 0.3891 0.7791 0.4491 0.057 Uiso 1 1 calc R U . . .
C151 C 0.5285(3) 0.6624(2) 0.3199(2) 0.0365(12) Uani 1 1 d . U . . .
H15A H 0.5599 0.6771 0.3556 0.044 Uiso 1 1 calc R U . . .
H15B H 0.5562 0.6374 0.3023 0.044 Uiso 1 1 calc R U . . .
C152 C 0.4458(3) 0.67676(16) 0.2945(2) 0.0223(9) Uani 1 1 d . U . . .
C153 C 0.3985(3) 0.71596(17) 0.3200(2) 0.0266(10) Uani 1 1 d . U . . .
C154 C 0.4158(5) 0.7595(2) 0.3085(3) 0.0564(18) Uani 1 1 d . U . . .
H15C H 0.4591 0.7667 0.2836 0.068 Uiso 1 1 calc R U . . .
H15D H 0.3850 0.7838 0.3252 0.068 Uiso 1 1 calc R U . . .
O21 O 0.2517(2) 0.56565(11) 0.33217(14) 0.0249(7) Uani 1 1 d . U . . .
O22 O 0.1295(2) 0.56997(11) 0.20844(14) 0.0243(7) Uani 1 1 d . U . . .
P21 P 0.26845(8) 0.51581(4) 0.34729(5) 0.0209(2) Uani 1 1 d . U . . .
P22 P 0.13533(8) 0.52361(4) 0.18029(5) 0.0235(3) Uani 1 1 d . U . . .
C211 C 0.2312(3) 0.5005(2) 0.4169(2) 0.0319(11) Uani 1 1 d . U . . .
C212 C 0.2626(4) 0.4606(2) 0.4496(3) 0.0469(14) Uani 1 1 d . U . . .
H212 H 0.3068 0.4415 0.4361 0.056 Uiso 1 1 calc R U . . .
C213 C 0.2296(5) 0.4488(3) 0.5016(3) 0.0645(19) Uani 1 1 d . U . . .
H213 H 0.2493 0.4211 0.5232 0.077 Uiso 1 1 calc R U . . .
C214 C 0.1684(6) 0.4775(4) 0.5211(3) 0.079(2) Uani 1 1 d . U . . .
H214 H 0.1457 0.4695 0.5567 0.095 Uiso 1 1 calc R U . . .
C215 C 0.1379(6) 0.5187(4) 0.4905(4) 0.078(2) Uani 1 1 d . U . . .
H215 H 0.0966 0.5385 0.5058 0.094 Uiso 1 1 calc R U . . .
C216 C 0.1692(4) 0.5301(3) 0.4367(3) 0.0503(15) Uani 1 1 d . U . . .
H216 H 0.1485 0.5573 0.4145 0.060 Uiso 1 1 calc R U . . .
C221 C 0.3888(3) 0.50328(16) 0.3573(2) 0.0256(9) Uani 1 1 d . U . . .
C222 C 0.4225(4) 0.46029(19) 0.3440(2) 0.0369(12) Uani 1 1 d . U . . .
H222 H 0.3820 0.4360 0.3280 0.044 Uiso 1 1 calc R U . . .
C223 C 0.5164(4) 0.4532(2) 0.3544(3) 0.0496(14) Uani 1 1 d . U . . .
H223 H 0.5401 0.4240 0.3449 0.059 Uiso 1 1 calc R U . . .
C224 C 0.5747(4) 0.4880(3) 0.3783(3) 0.0541(15) Uani 1 1 d . U . . .
H224 H 0.6386 0.4825 0.3862 0.065 Uiso 1 1 calc R U . . .
C225 C 0.5412(4) 0.5311(2) 0.3910(3) 0.0494(14) Uani 1 1 d . U . . .
H225 H 0.5820 0.5551 0.4073 0.059 Uiso 1 1 calc R U . . .
C226 C 0.4475(3) 0.5390(2) 0.3797(2) 0.0342(11) Uani 1 1 d . U . . .
H226 H 0.4241 0.5687 0.3873 0.041 Uiso 1 1 calc R U . . .
C231 C 0.0270(4) 0.49470(19) 0.1707(2) 0.0340(11) Uani 1 1 d . U . . .
C232 C -0.0506(4) 0.5210(2) 0.1711(2) 0.0439(13) Uani 1 1 d . U . . .
H232 H -0.0459 0.5537 0.1757 0.053 Uiso 1 1 calc R U . . .
C233 C -0.1352(5) 0.4997(3) 0.1648(3) 0.068(2) Uani 1 1 d . U . . .
H233 H -0.1885 0.5177 0.1646 0.082 Uiso 1 1 calc R U . . .
C234 C -0.1415(6) 0.4527(4) 0.1588(3) 0.078(2) Uani 1 1 d . U . . .
H234 H -0.1993 0.4381 0.1559 0.094 Uiso 1 1 calc R U . . .
C235 C -0.0655(7) 0.4258(3) 0.1568(3) 0.078(2) Uani 1 1 d . U . . .
H235 H -0.0719 0.3932 0.1516 0.093 Uiso 1 1 calc R U . . .
C236 C 0.0212(5) 0.4463(2) 0.1623(3) 0.0573(17) Uani 1 1 d . U . . .
H236 H 0.0739 0.4281 0.1605 0.069 Uiso 1 1 calc R U . . .
C241 C 0.1687(3) 0.52830(17) 0.1072(2) 0.0273(10) Uani 1 1 d . U . . .
C242 C 0.1252(4) 0.5038(2) 0.0559(2) 0.0364(12) Uani 1 1 d . U . . .
H242 H 0.0751 0.4840 0.0585 0.044 Uiso 1 1 calc R U . . .
C243 C 0.1559(4) 0.5087(2) 0.0012(2) 0.0472(14) Uani 1 1 d . U . . .
H243 H 0.1267 0.4923 -0.0339 0.057 Uiso 1 1 calc R U . . .
C244 C 0.2291(5) 0.5373(3) -0.0019(3) 0.0519(15) Uani 1 1 d . U . . .
H244 H 0.2505 0.5404 -0.0392 0.062 Uiso 1 1 calc R U . . .
C245 C 0.2716(5) 0.5615(2) 0.0488(3) 0.0484(15) Uani 1 1 d . U . . .
H245 H 0.3221 0.5810 0.0462 0.058 Uiso 1 1 calc R U . . .
C246 C 0.2413(4) 0.5574(2) 0.1024(2) 0.0378(12) Uani 1 1 d . U . . .
H246 H 0.2701 0.5745 0.1368 0.045 Uiso 1 1 calc R U . . .
C251 C 0.1587(5) 0.4423(2) 0.3036(3) 0.0517(17) Uani 1 1 d . U . . .
H25A H 0.1287 0.4222 0.2727 0.062 Uiso 1 1 calc R U . . .
H25B H 0.1528 0.4373 0.3447 0.062 Uiso 1 1 calc R U . . .
C252 C 0.2087(4) 0.47727(16) 0.2896(2) 0.0298(10) Uani 1 1 d . U . . .
C253 C 0.2190(4) 0.48582(16) 0.2246(2) 0.0286(10) Uani 1 1 d . U . . .
C254 C 0.2818(4) 0.4652(2) 0.2004(2) 0.0420(13) Uani 1 1 d . U . . .
H25C H 0.3229 0.4441 0.2238 0.050 Uiso 1 1 calc R U . . .
H25D H 0.2865 0.4714 0.1594 0.050 Uiso 1 1 calc R U . . .
O31 O 0.0703(2) 0.61065(11) 0.32025(14) 0.0244(7) Uani 1 1 d . U . . .
O32 O 0.1172(2) 0.67522(11) 0.22046(14) 0.0246(7) Uani 1 1 d . U . . .
P31 P -0.01440(7) 0.63047(4) 0.33679(5) 0.0225(3) Uani 1 1 d . U . . .
P32 P 0.02848(8) 0.69557(4) 0.19051(5) 0.0226(2) Uani 1 1 d . U . . .
C311 C 0.0042(3) 0.64604(18) 0.4162(2) 0.0285(10) Uani 1 1 d . U . . .
C312 C 0.0927(4) 0.65713(19) 0.4429(2) 0.0343(11) Uani 1 1 d . U . . .
H312 H 0.1399 0.6574 0.4196 0.041 Uiso 1 1 calc R U . . .
C313 C 0.1116(4) 0.6679(2) 0.5049(3) 0.0485(15) Uani 1 1 d . U . . .
H313 H 0.1721 0.6757 0.5235 0.058 Uiso 1 1 calc R U . . .
C314 C 0.0447(5) 0.6674(3) 0.5388(3) 0.0564(18) Uani 1 1 d . U . . .
H314 H 0.0591 0.6741 0.5810 0.068 Uiso 1 1 calc R U . . .
C315 C -0.0439(5) 0.6571(3) 0.5123(3) 0.071(2) Uani 1 1 d . U . . .
H315 H -0.0909 0.6573 0.5358 0.086 Uiso 1 1 calc R U . . .
C316 C -0.0637(4) 0.6466(3) 0.4510(3) 0.0565(19) Uani 1 1 d . U . . .
H316 H -0.1248 0.6397 0.4325 0.068 Uiso 1 1 calc R U . . .
C321 C -0.1053(3) 0.58822(18) 0.3243(2) 0.0276(10) Uani 1 1 d . U . . .
C322 C -0.0809(4) 0.5423(2) 0.3203(2) 0.0344(11) Uani 1 1 d . U . . .
H322 H -0.0185 0.5340 0.3241 0.041 Uiso 1 1 calc R U . . .
C323 C -0.1485(4) 0.5081(2) 0.3108(2) 0.0428(13) Uani 1 1 d . U . . .
H323 H -0.1323 0.4763 0.3089 0.051 Uiso 1 1 calc R U . . .
C324 C -0.2389(4) 0.5209(2) 0.3042(3) 0.0465(13) Uani 1 1 d . U . . .
H324 H -0.2851 0.4978 0.2967 0.056 Uiso 1 1 calc R U . . .
C325 C -0.2627(4) 0.5663(2) 0.3082(3) 0.0475(14) Uani 1 1 d . U . . .
H325 H -0.3252 0.5745 0.3042 0.057 Uiso 1 1 calc R U . . .
C326 C -0.1967(3) 0.6004(2) 0.3181(2) 0.0390(12) Uani 1 1 d . U . . .
H326 H -0.2137 0.6320 0.3208 0.047 Uiso 1 1 calc R U . . .
C331 C 0.0038(3) 0.68156(18) 0.1106(2) 0.0283(10) Uani 1 1 d . U . . .
C332 C 0.0328(4) 0.63905(19) 0.0932(2) 0.0335(11) Uani 1 1 d . U . . .
H332 H 0.0643 0.6186 0.1232 0.040 Uiso 1 1 calc R U . . .
C333 C 0.0170(4) 0.6254(2) 0.0327(2) 0.0442(14) Uani 1 1 d . U . . .
H333 H 0.0372 0.5960 0.0215 0.053 Uiso 1 1 calc R U . . .
C334 C -0.0280(4) 0.6550(2) -0.0109(2) 0.0493(15) Uani 1 1 d . U . . .
H334 H -0.0383 0.6460 -0.0525 0.059 Uiso 1 1 calc R U . . .
C335 C -0.0583(5) 0.6974(3) 0.0050(3) 0.0601(19) Uani 1 1 d . U . . .
H335 H -0.0900 0.7174 -0.0255 0.072 Uiso 1 1 calc R U . . .
C336 C -0.0425(5) 0.7114(2) 0.0661(3) 0.0511(16) Uani 1 1 d . U . . .
H336 H -0.0631 0.7409 0.0771 0.061 Uiso 1 1 calc R U . . .
C341 C 0.0307(4) 0.75771(18) 0.1974(2) 0.0344(11) Uani 1 1 d . U . . .
C342 C -0.0470(5) 0.7849(2) 0.1837(3) 0.0513(15) Uani 1 1 d . U . . .
H342 H -0.1049 0.7709 0.1705 0.062 Uiso 1 1 calc R U . . .
C343 C -0.0395(7) 0.8335(2) 0.1894(3) 0.0655(18) Uani 1 1 d . U . . .
H343 H -0.0920 0.8526 0.1791 0.079 Uiso 1 1 calc R U . . .
C344 C 0.0418(8) 0.8523(3) 0.2095(3) 0.077(2) Uani 1 1 d . U . . .
H344 H 0.0458 0.8852 0.2131 0.093 Uiso 1 1 calc R U . . .
C345 C 0.1181(8) 0.8274(3) 0.2249(4) 0.080(2) Uani 1 1 d . U . . .
H345 H 0.1746 0.8420 0.2407 0.097 Uiso 1 1 calc R U . . .
C346 C 0.1126(5) 0.7788(2) 0.2169(3) 0.0548(16) Uani 1 1 d . U . . .
H346 H 0.1666 0.7606 0.2253 0.066 Uiso 1 1 calc R U . . .
C351 C -0.0687(4) 0.72057(19) 0.3188(2) 0.0357(11) Uani 1 1 d . U . . .
H35A H -0.0872 0.7473 0.2950 0.043 Uiso 1 1 calc R U . . .
H35B H -0.0605 0.7222 0.3619 0.043 Uiso 1 1 calc R U . . .
C352 C -0.0541(3) 0.68101(17) 0.2921(2) 0.0258(9) Uani 1 1 d . U . . .
C353 C -0.0654(3) 0.67529(17) 0.2244(2) 0.0253(9) Uani 1 1 d . U . . .
C354 C -0.1383(3) 0.6558(2) 0.1914(2) 0.0359(12) Uani 1 1 d . U . . .
H35C H -0.1862 0.6448 0.2104 0.043 Uiso 1 1 calc R U . . .
H35D H -0.1428 0.6529 0.1487 0.043 Uiso 1 1 calc R U . . .
Mn2 Mn 0.70321(7) 0.81759(4) 0.25052(6) 0.0419(3) Uani 0.8 1 d . U P A 1
Br1 Br 0.71086(7) 0.84107(3) 0.14424(4) 0.0685(3) Uani 0.8 1 d . U P A 1
Br2 Br 0.57276(6) 0.85794(3) 0.28695(7) 0.0803(4) Uani 0.8 1 d . U P A 1
Br3 Br 0.68904(15) 0.72858(8) 0.25979(6) 0.0439(4) Uani 0.8 1 d . U P A 1
Br4 Br 0.84144(16) 0.84230(6) 0.32309(9) 0.0394(4) Uani 0.8 1 d . U P A 1
Mn2' Mn 0.6829(3) 0.79701(16) 0.2978(2) 0.0465(8) Uani 0.2 1 d . U P B 2
Br1' Br 0.6034(3) 0.79503(16) 0.3881(2) 0.0751(10) Uani 0.2 1 d . U P B 2
Br21 Br 0.5553(4) 0.84995(17) 0.2348(3) 0.0389(9) Uani 0.1 1 d . U P B 2
Br22 Br 0.6025(5) 0.8423(2) 0.2104(3) 0.0491(10) Uani 0.1 1 d . U P B 2
Br3' Br 0.6849(6) 0.7313(2) 0.2419(3) 0.0412(13) Uani 0.2 1 d . U P B 2
Br4' Br 0.8449(5) 0.8324(3) 0.3334(3) 0.0349(13) Uani 0.2 1 d . U P B 2
N1 N 0.5437(6) 0.8156(4) 0.5113(5) 0.096(3) Uani 0.8 1 d . U P . .
C11 C 0.6012(6) 0.8006(3) 0.5461(4) 0.0533(19) Uani 0.8 1 d . U P . .
C12 C 0.6741(7) 0.7827(4) 0.5895(4) 0.067(2) Uani 0.8 1 d . U P . .
H12A H 0.7317 0.7962 0.5827 0.100 Uiso 0.8 1 calc R U P . .
H12B H 0.6763 0.7489 0.5854 0.100 Uiso 0.8 1 calc R U P . .
H12C H 0.6646 0.7906 0.6305 0.100 Uiso 0.8 1 calc R U P . .
N2 N -0.2419(5) 0.6053(3) 0.0605(4) 0.074(2) Uani 0.8 1 d . U P . .
C21 C -0.2569(5) 0.6039(3) 0.0105(4) 0.0472(17) Uani 0.8 1 d . U P . .
C22 C -0.2746(9) 0.5994(4) -0.0543(4) 0.083(3) Uani 0.8 1 d . U P . .
H22A H -0.2168 0.5964 -0.0689 0.125 Uiso 0.8 1 calc R U P . .
H22B H -0.3073 0.6269 -0.0726 0.125 Uiso 0.8 1 calc R U P . .
H22C H -0.3120 0.5717 -0.0659 0.125 Uiso 0.8 1 calc R U P . .
N3 N 0.7225(6) 0.6837(5) 0.4487(5) 0.093(3) Uani 0.75 1 d . U P C 1
C31 C 0.7134(6) 0.7241(5) 0.4365(5) 0.072(3) Uani 0.75 1 d . U P C 1
C32 C 0.6965(10) 0.7686(5) 0.4141(6) 0.090(4) Uani 0.75 1 d . U P C 1
H32A H 0.7525 0.7817 0.4040 0.136 Uiso 0.75 1 calc R U P C 1
H32B H 0.6760 0.7880 0.4450 0.136 Uiso 0.75 1 calc R U P C 1
H32C H 0.6490 0.7677 0.3776 0.136 Uiso 0.75 1 calc R U P C 1
N4 N -0.3177(11) 0.4140(6) 0.2379(9) 0.070(4) Uani 0.4 1 d . U P . .
C41 C -0.3181(15) 0.3891(8) 0.2783(12) 0.081(4) Uani 0.4 1 d . U P . .
C42 C -0.3348(16) 0.3528(8) 0.3109(12) 0.084(4) Uani 0.4 1 d . U P . .
H42A H -0.4009 0.3493 0.3080 0.126 Uiso 0.4 1 calc R U P . .
H42B H -0.3061 0.3575 0.3534 0.126 Uiso 0.4 1 calc R U P . .
H42C H -0.3099 0.3248 0.2953 0.126 Uiso 0.4 1 calc R U P . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn1 O11 2.150(3) . yes
Mn1 O12 2.140(3) . yes
Mn1 O21 2.143(3) . yes
Mn1 O22 2.142(3) . yes
Mn1 O31 2.154(3) . yes
Mn1 O32 2.148(3) . yes
O11 P11 1.490(3) . ?
O12 P12 1.490(3) . ?
P11 C111 1.803(5) . ?
P11 C121 1.794(5) . ?
P11 C152 1.811(5) . ?
P12 C131 1.794(5) . ?
P12 C141 1.805(5) . ?
P12 C153 1.809(5) . ?
C111 C112 1.381(7) . ?
C111 C116 1.370(8) . ?
C112 H112 0.9500 . ?
C112 C113 1.388(8) . ?
C113 H113 0.9500 . ?
C113 C114 1.373(9) . ?
C114 H114 0.9500 . ?
C114 C115 1.344(10) . ?
C115 H115 0.9500 . ?
C115 C116 1.417(9) . ?
C116 H116 0.9500 . ?
C121 C122 1.398(7) . ?
C121 C126 1.387(7) . ?
C122 H122 0.9500 . ?
C122 C123 1.384(7) . ?
C123 H123 0.9500 . ?
C123 C124 1.381(10) . ?
C124 H124 0.9500 . ?
C124 C125 1.381(11) . ?
C125 H125 0.9500 . ?
C125 C126 1.400(9) . ?
C126 H126 0.9500 . ?
C131 C132 1.397(7) . ?
C131 C136 1.391(7) . ?
C132 H132 0.9500 . ?
C132 C133 1.380(7) . ?
C133 H133 0.9500 . ?
C133 C134 1.371(9) . ?
C134 H134 0.9500 . ?
C134 C135 1.377(9) . ?
C135 H135 0.9500 . ?
C135 C136 1.385(7) . ?
C136 H136 0.9500 . ?
C141 C142 1.390(7) . ?
C141 C146 1.386(7) . ?
C142 H142 0.9500 . ?
C142 C143 1.388(8) . ?
C143 H143 0.9500 . ?
C143 C144 1.370(9) . ?
C144 H144 0.9500 . ?
C144 C145 1.368(10) . ?
C145 H145 0.9500 . ?
C145 C146 1.391(8) . ?
C146 H146 0.9500 . ?
C151 H15A 0.9500 . ?
C151 H15B 0.9500 . ?
C151 C152 1.325(7) . ?
C152 C153 1.499(7) . ?
C153 C154 1.317(8) . ?
C154 H15C 0.9500 . ?
C154 H15D 0.9500 . ?
O21 P21 1.486(3) . ?
O22 P22 1.486(3) . ?
P21 C211 1.801(5) . ?
P21 C221 1.803(5) . ?
P21 C252 1.810(5) . ?
P22 C231 1.795(5) . ?
P22 C241 1.800(5) . ?
P22 C253 1.810(5) . ?
C211 C212 1.396(8) . ?
C211 C216 1.387(8) . ?
C212 H212 0.9500 . ?
C212 C213 1.387(8) . ?
C213 H213 0.9500 . ?
C213 C214 1.362(12) . ?
C214 H214 0.9500 . ?
C214 C215 1.403(13) . ?
C215 H215 0.9500 . ?
C215 C216 1.408(9) . ?
C216 H216 0.9500 . ?
C221 C222 1.390(7) . ?
C221 C226 1.385(7) . ?
C222 H222 0.9500 . ?
C222 C223 1.391(8) . ?
C223 H223 0.9500 . ?
C223 C224 1.371(10) . ?
C224 H224 0.9500 . ?
C224 C225 1.389(10) . ?
C225 H225 0.9500 . ?
C225 C226 1.392(8) . ?
C226 H226 0.9500 . ?
C231 C232 1.384(9) . ?
C231 C236 1.409(8) . ?
C232 H232 0.9500 . ?
C232 C233 1.386(9) . ?
C233 H233 0.9500 . ?
C233 C234 1.362(13) . ?
C234 H234 0.9500 . ?
C234 C235 1.379(14) . ?
C235 H235 0.9500 . ?
C235 C236 1.406(10) . ?
C236 H236 0.9500 . ?
C241 C242 1.401(7) . ?
C241 C246 1.389(8) . ?
C242 H242 0.9500 . ?
C242 C243 1.390(8) . ?
C243 H243 0.9500 . ?
C243 C244 1.379(10) . ?
C244 H244 0.9500 . ?
C244 C245 1.383(9) . ?
C245 H245 0.9500 . ?
C245 C246 1.363(8) . ?
C246 H246 0.9500 . ?
C251 H25A 0.9500 . ?
C251 H25B 0.9500 . ?
C251 C252 1.324(8) . ?
C252 C253 1.511(7) . ?
C253 C254 1.306(8) . ?
C254 H25C 0.9500 . ?
C254 H25D 0.9500 . ?
O31 P31 1.493(3) . ?
O32 P32 1.490(3) . ?
P31 C311 1.804(5) . ?
P31 C321 1.805(5) . ?
P31 C352 1.805(5) . ?
P32 C331 1.804(5) . ?
P32 C341 1.797(5) . ?
P32 C353 1.806(5) . ?
C311 C312 1.384(7) . ?
C311 C316 1.385(8) . ?
C312 H312 0.9500 . ?
C312 C313 1.398(7) . ?
C313 H313 0.9500 . ?
C313 C314 1.360(9) . ?
C314 H314 0.9500 . ?
C314 C315 1.378(9) . ?
C315 H315 0.9500 . ?
C315 C316 1.382(8) . ?
C316 H316 0.9500 . ?
C321 C322 1.379(8) . ?
C321 C326 1.391(7) . ?
C322 H322 0.9500 . ?
C322 C323 1.400(7) . ?
C323 H323 0.9500 . ?
C323 C324 1.378(9) . ?
C324 H324 0.9500 . ?
C324 C325 1.363(9) . ?
C325 H325 0.9500 . ?
C325 C326 1.381(8) . ?
C326 H326 0.9500 . ?
C331 C332 1.379(7) . ?
C331 C336 1.401(7) . ?
C332 H332 0.9500 . ?
C332 C333 1.387(7) . ?
C333 H333 0.9500 . ?
C333 C334 1.375(8) . ?
C334 H334 0.9500 . ?
C334 C335 1.371(10) . ?
C335 H335 0.9500 . ?
C335 C336 1.404(9) . ?
C336 H336 0.9500 . ?
C341 C342 1.386(8) . ?
C341 C346 1.362(9) . ?
C342 H342 0.9500 . ?
C342 C343 1.408(10) . ?
C343 H343 0.9500 . ?
C343 C344 1.329(13) . ?
C344 H344 0.9500 . ?
C344 C345 1.337(13) . ?
C345 H345 0.9500 . ?
C345 C346 1.413(10) . ?
C346 H346 0.9500 . ?
C351 H35A 0.9500 . ?
C351 H35B 0.9500 . ?
C351 C352 1.324(7) . ?
C352 C353 1.502(6) . ?
C353 C354 1.323(7) . ?
C354 H35C 0.9500 . ?
C354 H35D 0.9500 . ?
Mn2 Br1 2.4957(16) . yes
Mn2 Br2 2.5251(15) . yes
Mn2 Br3 2.585(2) . yes
Mn2 Br4 2.484(2) . yes
Mn2' Br1' 2.523(7) . yes
Mn2' Br21 2.637(7) . yes
Mn2' Br22 2.472(8) . yes
Mn2' Br3' 2.273(9) . yes
Mn2' Br4' 2.610(8) . yes
Br21 Br22 0.991(9) . ?
N1 C11 1.134(12) . ?
C11 C12 1.416(13) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
N2 C21 1.100(11) . ?
C21 C22 1.434(12) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
N3 C31 1.198(16) . ?
C31 C32 1.384(18) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
N4 C41 1.15(3) . ?
C41 C42 1.32(3) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O11 Mn1 O31 178.81(13) . . yes
O12 Mn1 O11 89.81(12) . . yes
O12 Mn1 O21 89.85(12) . . yes
O12 Mn1 O22 178.77(13) . . yes
O12 Mn1 O31 91.26(12) . . yes
O12 Mn1 O32 89.53(12) . . yes
O21 Mn1 O11 92.17(13) . . yes
O21 Mn1 O31 87.32(12) . . yes
O21 Mn1 O32 178.71(13) . . yes
O22 Mn1 O11 89.00(12) . . yes
O22 Mn1 O21 89.90(12) . . yes
O22 Mn1 O31 89.93(13) . . yes
O22 Mn1 O32 90.74(12) . . yes
O32 Mn1 O11 88.96(13) . . yes
O32 Mn1 O31 91.56(12) . . yes
P11 O11 Mn1 151.2(2) . . ?
P12 O12 Mn1 151.4(2) . . ?
O11 P11 C111 109.8(2) . . ?
O11 P11 C121 111.7(2) . . ?
O11 P11 C152 113.16(19) . . ?
C111 P11 C152 107.6(2) . . ?
C121 P11 C111 108.8(2) . . ?
C121 P11 C152 105.7(2) . . ?
O12 P12 C131 110.9(2) . . ?
O12 P12 C141 109.3(2) . . ?
O12 P12 C153 114.2(2) . . ?
C131 P12 C141 108.3(2) . . ?
C131 P12 C153 105.2(2) . . ?
C141 P12 C153 108.8(2) . . ?
C112 C111 P11 117.2(4) . . ?
C116 C111 P11 123.3(4) . . ?
C116 C111 C112 119.5(5) . . ?
C111 C112 H112 119.8 . . ?
C111 C112 C113 120.4(5) . . ?
C113 C112 H112 119.8 . . ?
C112 C113 H113 119.9 . . ?
C114 C113 C112 120.2(6) . . ?
C114 C113 H113 119.9 . . ?
C113 C114 H114 120.2 . . ?
C115 C114 C113 119.6(6) . . ?
C115 C114 H114 120.2 . . ?
C114 C115 H115 119.3 . . ?
C114 C115 C116 121.3(6) . . ?
C116 C115 H115 119.3 . . ?
C111 C116 C115 118.9(6) . . ?
C111 C116 H116 120.6 . . ?
C115 C116 H116 120.6 . . ?
C122 C121 P11 121.4(4) . . ?
C126 C121 P11 118.1(4) . . ?
C126 C121 C122 120.5(5) . . ?
C121 C122 H122 120.1 . . ?
C123 C122 C121 119.8(5) . . ?
C123 C122 H122 120.1 . . ?
C122 C123 H123 120.3 . . ?
C124 C123 C122 119.4(6) . . ?
C124 C123 H123 120.3 . . ?
C123 C124 H124 119.2 . . ?
C125 C124 C123 121.5(6) . . ?
C125 C124 H124 119.2 . . ?
C124 C125 H125 120.3 . . ?
C124 C125 C126 119.3(6) . . ?
C126 C125 H125 120.3 . . ?
C121 C126 C125 119.4(6) . . ?
C121 C126 H126 120.3 . . ?
C125 C126 H126 120.3 . . ?
C132 C131 P12 118.2(3) . . ?
C136 C131 P12 122.3(4) . . ?
C136 C131 C132 119.5(4) . . ?
C131 C132 H132 120.5 . . ?
C133 C132 C131 118.9(5) . . ?
C133 C132 H132 120.5 . . ?
C132 C133 H133 119.3 . . ?
C134 C133 C132 121.3(6) . . ?
C134 C133 H133 119.3 . . ?
C133 C134 H134 119.9 . . ?
C133 C134 C135 120.1(5) . . ?
C135 C134 H134 119.9 . . ?
C134 C135 H135 120.2 . . ?
C134 C135 C136 119.6(5) . . ?
C136 C135 H135 120.2 . . ?
C131 C136 H136 119.8 . . ?
C135 C136 C131 120.4(5) . . ?
C135 C136 H136 119.8 . . ?
C142 C141 P12 117.3(4) . . ?
C146 C141 P12 122.8(4) . . ?
C146 C141 C142 119.9(5) . . ?
C141 C142 H142 120.3 . . ?
C143 C142 C141 119.4(5) . . ?
C143 C142 H142 120.3 . . ?
C142 C143 H143 119.6 . . ?
C144 C143 C142 120.8(6) . . ?
C144 C143 H143 119.6 . . ?
C143 C144 H144 120.1 . . ?
C145 C144 C143 119.8(6) . . ?
C145 C144 H144 120.1 . . ?
C144 C145 H145 119.6 . . ?
C144 C145 C146 120.8(6) . . ?
C146 C145 H145 119.6 . . ?
C141 C146 C145 119.3(6) . . ?
C141 C146 H146 120.4 . . ?
C145 C146 H146 120.3 . . ?
H15A C151 H15B 120.0 . . ?
C152 C151 H15A 120.0 . . ?
C152 C151 H15B 120.0 . . ?
C151 C152 P11 120.0(4) . . ?
C151 C152 C153 122.5(4) . . ?
C153 C152 P11 117.5(3) . . ?
C152 C153 P12 117.3(3) . . ?
C154 C153 P12 121.2(4) . . ?
C154 C153 C152 121.4(5) . . ?
C153 C154 H15C 120.0 . . ?
C153 C154 H15D 120.0 . . ?
H15C C154 H15D 120.0 . . ?
P21 O21 Mn1 152.01(19) . . ?
P22 O22 Mn1 149.2(2) . . ?
O21 P21 C211 111.6(2) . . ?
O21 P21 C221 110.1(2) . . ?
O21 P21 C252 113.0(2) . . ?
C211 P21 C221 107.5(2) . . ?
C211 P21 C252 106.1(2) . . ?
C221 P21 C252 108.4(2) . . ?
O22 P22 C231 110.3(2) . . ?
O22 P22 C241 111.4(2) . . ?
O22 P22 C253 113.35(19) . . ?
C231 P22 C241 108.5(2) . . ?
C231 P22 C253 107.6(2) . . ?
C241 P22 C253 105.5(2) . . ?
C212 C211 P21 121.9(4) . . ?
C216 C211 P21 117.0(4) . . ?
C216 C211 C212 121.2(5) . . ?
C211 C212 H212 119.8 . . ?
C213 C212 C211 120.4(7) . . ?
C213 C212 H212 119.8 . . ?
C212 C213 H213 120.7 . . ?
C214 C213 C212 118.7(7) . . ?
C214 C213 H213 120.7 . . ?
C213 C214 H214 118.9 . . ?
C213 C214 C215 122.2(7) . . ?
C215 C214 H214 118.9 . . ?
C214 C215 H215 120.4 . . ?
C214 C215 C216 119.2(8) . . ?
C216 C215 H215 120.4 . . ?
C211 C216 C215 118.3(7) . . ?
C211 C216 H216 120.9 . . ?
C215 C216 H216 120.9 . . ?
C222 C221 P21 122.9(4) . . ?
C226 C221 P21 116.4(4) . . ?
C226 C221 C222 120.7(5) . . ?
C221 C222 H222 120.4 . . ?
C221 C222 C223 119.2(6) . . ?
C223 C222 H222 120.4 . . ?
C222 C223 H223 119.9 . . ?
C224 C223 C222 120.3(6) . . ?
C224 C223 H223 119.9 . . ?
C223 C224 H224 119.7 . . ?
C223 C224 C225 120.6(6) . . ?
C225 C224 H224 119.7 . . ?
C224 C225 H225 120.1 . . ?
C224 C225 C226 119.8(6) . . ?
C226 C225 H225 120.1 . . ?
C221 C226 C225 119.4(6) . . ?
C221 C226 H226 120.3 . . ?
C225 C226 H226 120.3 . . ?
C232 C231 P22 118.7(4) . . ?
C232 C231 C236 120.8(6) . . ?
C236 C231 P22 120.5(5) . . ?
C231 C232 H232 119.9 . . ?
C231 C232 C233 120.2(7) . . ?
C233 C232 H232 119.9 . . ?
C232 C233 H233 120.2 . . ?
C234 C233 C232 119.7(8) . . ?
C234 C233 H233 120.2 . . ?
C233 C234 H234 119.4 . . ?
C233 C234 C235 121.3(7) . . ?
C235 C234 H234 119.4 . . ?
C234 C235 H235 119.7 . . ?
C234 C235 C236 120.6(8) . . ?
C236 C235 H235 119.7 . . ?
C231 C236 H236 121.3 . . ?
C235 C236 C231 117.3(8) . . ?
C235 C236 H236 121.3 . . ?
C242 C241 P22 123.0(4) . . ?
C246 C241 P22 117.6(4) . . ?
C246 C241 C242 119.4(5) . . ?
C241 C242 H242 120.2 . . ?
C243 C242 C241 119.6(5) . . ?
C243 C242 H242 120.2 . . ?
C242 C243 H243 120.2 . . ?
C244 C243 C242 119.6(5) . . ?
C244 C243 H243 120.2 . . ?
C243 C244 H244 119.7 . . ?
C243 C244 C245 120.6(6) . . ?
C245 C244 H244 119.7 . . ?
C244 C245 H245 119.9 . . ?
C246 C245 C244 120.1(6) . . ?
C246 C245 H245 119.9 . . ?
C241 C246 H246 119.7 . . ?
C245 C246 C241 120.6(5) . . ?
C245 C246 H246 119.7 . . ?
H25A C251 H25B 120.0 . . ?
C252 C251 H25A 120.0 . . ?
C252 C251 H25B 120.0 . . ?
C251 C252 P21 121.5(4) . . ?
C251 C252 C253 120.9(5) . . ?
C253 C252 P21 117.6(3) . . ?
C252 C253 P22 116.4(4) . . ?
C254 C253 P22 121.3(4) . . ?
C254 C253 C252 122.1(5) . . ?
C253 C254 H25C 120.0 . . ?
C253 C254 H25D 120.0 . . ?
H25C C254 H25D 120.0 . . ?
P31 O31 Mn1 147.9(2) . . ?
P32 O32 Mn1 146.9(2) . . ?
O31 P31 C311 110.8(2) . . ?
O31 P31 C321 110.4(2) . . ?
O31 P31 C352 112.2(2) . . ?
C311 P31 C321 107.3(2) . . ?
C311 P31 C352 108.7(2) . . ?
C321 P31 C352 107.3(2) . . ?
O32 P32 C331 111.2(2) . . ?
O32 P32 C341 110.6(2) . . ?
O32 P32 C353 112.1(2) . . ?
C331 P32 C353 108.1(2) . . ?
C341 P32 C331 107.8(2) . . ?
C341 P32 C353 106.8(2) . . ?
C312 C311 P31 116.5(4) . . ?
C312 C311 C316 119.4(5) . . ?
C316 C311 P31 124.1(4) . . ?
C311 C312 H312 120.5 . . ?
C311 C312 C313 119.0(5) . . ?
C313 C312 H312 120.5 . . ?
C312 C313 H313 119.5 . . ?
C314 C313 C312 121.1(5) . . ?
C314 C313 H313 119.5 . . ?
C313 C314 H314 119.9 . . ?
C313 C314 C315 120.3(6) . . ?
C315 C314 H314 119.9 . . ?
C314 C315 H315 120.4 . . ?
C314 C315 C316 119.3(6) . . ?
C316 C315 H315 120.4 . . ?
C311 C316 H316 119.5 . . ?
C315 C316 C311 121.0(6) . . ?
C315 C316 H316 119.5 . . ?
C322 C321 P31 117.3(4) . . ?
C322 C321 C326 120.1(5) . . ?
C326 C321 P31 122.7(4) . . ?
C321 C322 H322 120.1 . . ?
C321 C322 C323 119.7(5) . . ?
C323 C322 H322 120.1 . . ?
C322 C323 H323 120.3 . . ?
C324 C323 C322 119.3(6) . . ?
C324 C323 H323 120.3 . . ?
C323 C324 H324 119.6 . . ?
C325 C324 C323 120.8(5) . . ?
C325 C324 H324 119.6 . . ?
C324 C325 H325 119.7 . . ?
C324 C325 C326 120.5(6) . . ?
C326 C325 H325 119.7 . . ?
C321 C326 H326 120.2 . . ?
C325 C326 C321 119.5(6) . . ?
C325 C326 H326 120.2 . . ?
C332 C331 P32 117.5(4) . . ?
C332 C331 C336 118.9(5) . . ?
C336 C331 P32 123.6(4) . . ?
C331 C332 H332 119.3 . . ?
C331 C332 C333 121.4(5) . . ?
C333 C332 H332 119.3 . . ?
C332 C333 H333 120.3 . . ?
C334 C333 C332 119.5(6) . . ?
C334 C333 H333 120.3 . . ?
C333 C334 H334 119.7 . . ?
C335 C334 C333 120.5(5) . . ?
C335 C334 H334 119.7 . . ?
C334 C335 H335 119.8 . . ?
C334 C335 C336 120.4(5) . . ?
C336 C335 H335 119.8 . . ?
C331 C336 C335 119.3(6) . . ?
C331 C336 H336 120.4 . . ?
C335 C336 H336 120.4 . . ?
C342 C341 P32 122.9(5) . . ?
C346 C341 P32 118.2(5) . . ?
C346 C341 C342 118.9(6) . . ?
C341 C342 H342 120.2 . . ?
C341 C342 C343 119.5(7) . . ?
C343 C342 H342 120.2 . . ?
C342 C343 H343 120.3 . . ?
C344 C343 C342 119.3(8) . . ?
C344 C343 H343 120.3 . . ?
C343 C344 H344 118.4 . . ?
C343 C344 C345 123.2(8) . . ?
C345 C344 H344 118.4 . . ?
C344 C345 H345 120.8 . . ?
C344 C345 C346 118.3(9) . . ?
C346 C345 H345 120.8 . . ?
C341 C346 C345 120.6(8) . . ?
C341 C346 H346 119.7 . . ?
C345 C346 H346 119.7 . . ?
H35A C351 H35B 120.0 . . ?
C352 C351 H35A 120.0 . . ?
C352 C351 H35B 120.0 . . ?
C351 C352 P31 120.6(4) . . ?
C351 C352 C353 123.6(5) . . ?
C353 C352 P31 115.8(3) . . ?
C352 C353 P32 115.8(3) . . ?
C354 C353 P32 121.6(4) . . ?
C354 C353 C352 122.6(4) . . ?
C353 C354 H35C 120.0 . . ?
C353 C354 H35D 120.0 . . ?
H35C C354 H35D 120.0 . . ?
Br1 Mn2 Br2 110.77(6) . . yes
Br1 Mn2 Br3 111.35(6) . . yes
Br2 Mn2 Br3 110.60(7) . . yes
Br4 Mn2 Br1 111.65(6) . . yes
Br4 Mn2 Br2 104.65(8) . . yes
Br4 Mn2 Br3 107.58(7) . . yes
Br1' Mn2' Br21 92.5(3) . . yes
Br1' Mn2' Br4' 107.9(3) . . yes
Br22 Mn2' Br1' 114.5(3) . . yes
Br22 Mn2' Br21 22.1(2) . . ?
Br22 Mn2' Br4' 108.8(3) . . yes
Br3' Mn2' Br1' 118.5(3) . . yes
Br3' Mn2' Br21 105.6(3) . . yes
Br3' Mn2' Br22 93.3(3) . . yes
Br3' Mn2' Br4' 112.9(3) . . yes
Br4' Mn2' Br21 118.3(3) . . yes
Br22 Br21 Mn2' 69.6(5) . . yes
Br21 Br22 Mn2' 88.4(6) . . yes
N1 C11 C12 178.9(11) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N2 C21 C22 176.6(10) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N3 C31 C32 171.7(13) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N4 C41 C42 162(3) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?

_refine_diff_density_max         2.235
_refine_diff_density_min         -1.583
_refine_diff_density_rms         0.121

####################################################################### 
# 
# 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_an-9
_database_code_depnum_ccdc_archive 'CCDC 1576318'
_audit_update_record             
;
2017-09-25 deposited with the CCDC.
2018-05-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C82 H78 Br4 Mn2 N2 O6 P6'
_chemical_formula_weight         1802.80

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

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

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

_cell_length_a                   11.8009(5)
_cell_length_b                   26.2459(8)
_cell_length_c                   13.8906(4)
_cell_angle_alpha                90
_cell_angle_beta                 111.152(4)
_cell_angle_gamma                90
_cell_volume                     4012.4(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    130(2)
_cell_measurement_reflns_used    7425
_cell_measurement_theta_min      3.78
_cell_measurement_theta_max      28.32

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.492
_exptl_crystal_F_000             1824
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.13
_exptl_absorpt_coefficient_mu    2.479
_shelx_estimated_absorpt_T_min   0.382
_shelx_estimated_absorpt_T_max   0.739
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.84240
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?

_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            AtlasS2
_diffrn_ambient_temperature      130(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed X-ray tube'
_diffrn_measurement_device_type  'New Xcalibur, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.6168
_diffrn_reflns_number            19220
_diffrn_reflns_av_unetI/netI     0.0368
_diffrn_reflns_av_R_equivalents  0.0212
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.395
_diffrn_reflns_theta_max         26.022
_diffrn_reflns_theta_full        25.500
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.716
_diffrn_reflns_point_group_measured_fraction_full 0.726
_reflns_number_total             11315
_reflns_number_gt                10383
_reflns_threshold_expression     >2σ(I)
_reflns_Friedel_coverage         0.409
_reflns_Friedel_fraction_max     0.426
_reflns_Friedel_fraction_full    0.442

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXT-2014 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2017 (Sheldrick, 2015)'
_computing_molecular_graphics    'ShelXle (Hübschle, 2011)'
_computing_publication_material  'CIFTAB-2017 (Sheldrick, 2015)'

_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0266P)²+3.2373P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 2862 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.007(3)
_chemical_absolute_configuration unk
_refine_ls_number_reflns         11315
_refine_ls_number_parameters     921
_refine_ls_number_restraints     73
_refine_ls_R_factor_all          0.0382
_refine_ls_R_factor_gt           0.0323
_refine_ls_wR_factor_ref         0.0694
_refine_ls_wR_factor_gt          0.0667
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.045
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.35422(6) 0.56327(3) 0.39235(5) 0.01831(16) Uani 1 1 d . . . . .
O11 O 0.2172(3) 0.57124(14) 0.2350(2) 0.0255(8) Uani 1 1 d . . . . .
O12 O 0.4147(3) 0.63679(14) 0.3666(2) 0.0239(8) Uani 1 1 d . . . . .
P11 P 0.20509(11) 0.58890(5) 0.12929(9) 0.0193(3) Uani 1 1 d . . . . .
P12 P 0.44200(11) 0.67849(5) 0.30612(8) 0.0175(3) Uani 1 1 d . . . . .
C101 C 0.1935(4) 0.5365(2) 0.0429(4) 0.0235(11) Uani 1 1 d . . . . .
C102 C 0.1299(5) 0.4940(2) 0.0549(4) 0.0284(12) Uani 1 1 d . . . . .
H102 H 0.098761 0.493019 0.109167 0.034 Uiso 1 1 calc R U . . .
C103 C 0.1113(5) 0.4528(2) -0.0119(4) 0.0381(14) Uani 1 1 d . . . . .
H103 H 0.067471 0.423807 -0.003371 0.046 Uiso 1 1 calc R U . . .
C104 C 0.1564(5) 0.4540(2) -0.0901(5) 0.0433(16) Uani 1 1 d . . . . .
H104 H 0.143158 0.425955 -0.136152 0.052 Uiso 1 1 calc R U . . .
C105 C 0.2205(6) 0.4955(3) -0.1019(5) 0.0508(18) Uani 1 1 d . . . . .
H105 H 0.251292 0.496001 -0.156362 0.061 Uiso 1 1 calc R U . . .
C106 C 0.2410(6) 0.5368(2) -0.0355(4) 0.0396(15) Uani 1 1 d . . . . .
H106 H 0.286995 0.565130 -0.043483 0.047 Uiso 1 1 calc R U . . .
C107 C 0.0658(4) 0.6241(2) 0.0728(3) 0.0212(11) Uani 1 1 d . . . . .
C108 C -0.0270(5) 0.6171(2) 0.1100(4) 0.0326(13) Uani 1 1 d . . . . .
H108 H -0.014838 0.595557 0.167894 0.039 Uiso 1 1 calc R U . . .
C109 C -0.1371(5) 0.6412(3) 0.0638(4) 0.0389(15) Uani 1 1 d . . . . .
H109 H -0.201253 0.635117 0.088471 0.047 Uiso 1 1 calc R U . . .
C110 C -0.1550(5) 0.6739(3) -0.0178(4) 0.0426(16) Uani 1 1 d . . . . .
H110 H -0.231041 0.690463 -0.049127 0.051 Uiso 1 1 calc R U . . .
C111 C -0.0624(5) 0.6823(3) -0.0535(4) 0.0444(16) Uani 1 1 d . . . . .
H111 H -0.073748 0.705458 -0.108836 0.053 Uiso 1 1 calc R U . . .
C112 C 0.0465(5) 0.6575(2) -0.0095(4) 0.0341(14) Uani 1 1 d . . . . .
H112 H 0.109670 0.663260 -0.035502 0.041 Uiso 1 1 calc R U . . .
C113 C 0.3260(4) 0.6288(2) 0.1214(3) 0.0206(11) Uani 1 1 d . . . . .
H11A H 0.403969 0.610445 0.153136 0.025 Uiso 1 1 calc R U . . .
H11B H 0.313233 0.634329 0.047748 0.025 Uiso 1 1 calc R U . . .
C114 C 0.3367(4) 0.6808(2) 0.1741(3) 0.0207(11) Uani 1 1 d . . . . .
H11C H 0.255769 0.691538 0.172918 0.025 Uiso 1 1 calc R U . . .
H11D H 0.364816 0.706464 0.135356 0.025 Uiso 1 1 calc R U . . .
C115 C 0.5920(4) 0.6701(2) 0.3026(3) 0.0219(11) Uani 1 1 d . . . . .
C116 C 0.6423(5) 0.7037(2) 0.2523(4) 0.0316(13) Uani 1 1 d . . . . .
H116 H 0.596104 0.731926 0.215743 0.038 Uiso 1 1 calc R U . . .
C117 C 0.7583(5) 0.6965(3) 0.2550(5) 0.0423(16) Uani 1 1 d . . . . .
H117 H 0.792481 0.719794 0.220758 0.051 Uiso 1 1 calc R U . . .
C118 C 0.8254(5) 0.6558(3) 0.3069(5) 0.0493(19) Uani 1 1 d . . . . .
H118 H 0.906124 0.651253 0.308913 0.059 Uiso 1 1 calc R U . . .
C119 C 0.7766(6) 0.6213(3) 0.3563(5) 0.0490(18) Uani 1 1 d . . . . .
H119 H 0.823445 0.593024 0.392047 0.059 Uiso 1 1 calc R U . . .
C120 C 0.6587(5) 0.6281(2) 0.3535(4) 0.0337(13) Uani 1 1 d . . . . .
H120 H 0.623832 0.604128 0.386008 0.040 Uiso 1 1 calc R U . . .
C121 C 0.4332(4) 0.73882(19) 0.3633(3) 0.0179(10) Uani 1 1 d . . . . .
C122 C 0.3737(5) 0.7807(2) 0.3087(4) 0.0280(12) Uani 1 1 d . . . . .
H122 H 0.344606 0.780655 0.235440 0.034 Uiso 1 1 calc R U . . .
C123 C 0.3563(5) 0.8232(2) 0.3623(4) 0.0341(14) Uani 1 1 d . . . . .
H123 H 0.315198 0.852264 0.325261 0.041 Uiso 1 1 calc R U . . .
C124 C 0.3985(5) 0.8231(2) 0.4686(4) 0.0313(13) Uani 1 1 d . . . . .
H124 H 0.383708 0.851577 0.504545 0.038 Uiso 1 1 calc R U . . .
C125 C 0.4610(5) 0.7825(2) 0.5222(4) 0.0357(14) Uani 1 1 d . . . . .
H125 H 0.493048 0.783353 0.595540 0.043 Uiso 1 1 calc R U . . .
C126 C 0.4782(5) 0.7402(2) 0.4708(4) 0.0296(12) Uani 1 1 d . . . . .
H126 H 0.521031 0.711708 0.508900 0.035 Uiso 1 1 calc R U . . .
C201 C 0.1227(4) 0.5985(2) 0.5986(4) 0.0260(12) Uani 1 1 d . . . . .
O21 O 0.2331(3) 0.59600(15) 0.4588(2) 0.0275(8) Uani 1 1 d . . . . .
O22 O 0.4991(3) 0.56424(15) 0.5447(2) 0.0269(8) Uani 1 1 d . . . . .
P21 P 0.21323(11) 0.63031(5) 0.53693(10) 0.0227(3) Uani 1 1 d . . . . .
P22 P 0.54686(11) 0.58529(5) 0.65211(9) 0.0213(3) Uani 1 1 d . . . . .
C202 C 0.0622(6) 0.5551(3) 0.5503(5) 0.0454(16) Uani 1 1 d . . . . .
H202 H 0.070867 0.543231 0.488694 0.054 Uiso 1 1 calc R U . . .
C203 C -0.0112(7) 0.5290(3) 0.5921(6) 0.066(2) Uani 1 1 d . . . . .
H203 H -0.052369 0.498994 0.559308 0.079 Uiso 1 1 calc R U . . .
C204 C -0.0247(7) 0.5462(3) 0.6807(6) 0.062(2) Uani 1 1 d . . . . .
H204 H -0.076171 0.528494 0.708551 0.075 Uiso 1 1 calc R U . . .
C205 C 0.0363(6) 0.5889(3) 0.7287(5) 0.0532(19) Uani 1 1 d . . . . .
H205 H 0.028483 0.600101 0.791079 0.064 Uiso 1 1 calc R U . . .
C206 C 0.1093(5) 0.6160(3) 0.6879(4) 0.0393(15) Uani 1 1 d . . . . .
H206 H 0.149487 0.646182 0.720701 0.047 Uiso 1 1 calc R U . . .
C207 C 0.1394(4) 0.6883(2) 0.4775(4) 0.0286(12) Uani 1 1 d . . . . .
C208 C 0.0902(5) 0.7220(2) 0.5265(5) 0.0394(15) Uani 1 1 d . . . . .
H208 H 0.093925 0.715299 0.594843 0.047 Uiso 1 1 calc R U . . .
C209 C 0.0341(6) 0.7664(3) 0.4753(6) 0.0494(17) Uani 1 1 d . . . . .
H209 H 0.000065 0.790061 0.509060 0.059 Uiso 1 1 calc R U . . .
C210 C 0.0282(6) 0.7759(3) 0.3764(6) 0.0524(19) Uani 1 1 d . . . . .
H210 H -0.010167 0.805990 0.341852 0.063 Uiso 1 1 calc R U . . .
C211 C 0.0775(6) 0.7420(3) 0.3272(5) 0.0543(19) Uani 1 1 d . . . . .
H211 H 0.073362 0.748596 0.258786 0.065 Uiso 1 1 calc R U . . .
C212 C 0.1332(5) 0.6982(3) 0.3775(5) 0.0393(15) Uani 1 1 d . . . . .
H212 H 0.167379 0.674755 0.343511 0.047 Uiso 1 1 calc R U . . .
C213 C 0.3511(4) 0.6500(2) 0.6387(4) 0.0286(12) Uani 1 1 d . . . . .
H21A H 0.399659 0.670798 0.608416 0.034 Uiso 1 1 calc R U . . .
H21B H 0.329478 0.671839 0.687611 0.034 Uiso 1 1 calc R U . . .
C214 C 0.4306(4) 0.6051(2) 0.6996(4) 0.0272(12) Uani 1 1 d . . . . .
H21C H 0.377147 0.575665 0.696972 0.033 Uiso 1 1 calc R U . . .
H21D H 0.469625 0.615311 0.772785 0.033 Uiso 1 1 calc R U . . .
C215 C 0.6314(5) 0.5369(2) 0.7404(4) 0.0269(12) Uani 1 1 d . . . . .
C216 C 0.5864(6) 0.4878(2) 0.7255(4) 0.0379(14) Uani 1 1 d . . . . .
H216 H 0.513399 0.480206 0.669587 0.046 Uiso 1 1 calc R U . . .
C217 C 0.6498(8) 0.4491(3) 0.7941(5) 0.059(2) Uani 1 1 d . . . . .
H217 H 0.618935 0.415279 0.785393 0.071 Uiso 1 1 calc R U . . .
C218 C 0.7558(8) 0.4604(3) 0.8734(5) 0.064(2) Uani 1 1 d . . . . .
H218 H 0.798670 0.433977 0.918785 0.076 Uiso 1 1 calc R U . . .
C219 C 0.8010(6) 0.5084(3) 0.8884(5) 0.059(2) Uani 1 1 d . . . . .
H219 H 0.874680 0.515578 0.944018 0.070 Uiso 1 1 calc R U . . .
C220 C 0.7386(5) 0.5473(3) 0.8217(4) 0.0410(15) Uani 1 1 d . . . . .
H220 H 0.769893 0.580989 0.832044 0.049 Uiso 1 1 calc R U . . .
C221 C 0.6455(4) 0.6392(2) 0.6638(3) 0.0235(11) Uani 1 1 d . . . . .
C222 C 0.6420(5) 0.6830(2) 0.7186(3) 0.0277(12) Uani 1 1 d . . . . .
H222 H 0.588176 0.684953 0.755398 0.033 Uiso 1 1 calc R U . . .
C223 C 0.7168(5) 0.7237(2) 0.7196(4) 0.0344(14) Uani 1 1 d . . . . .
H223 H 0.713296 0.753974 0.756010 0.041 Uiso 1 1 calc R U . . .
C224 C 0.7972(5) 0.7204(3) 0.6672(4) 0.0414(16) Uani 1 1 d . . . . .
H224 H 0.849092 0.748222 0.668366 0.050 Uiso 1 1 calc R U . . .
C225 C 0.8017(5) 0.6769(3) 0.6139(5) 0.0449(16) Uani 1 1 d . . . . .
H225 H 0.857454 0.674429 0.578984 0.054 Uiso 1 1 calc R U . . .
C226 C 0.7250(5) 0.6366(2) 0.6111(4) 0.0329(13) Uani 1 1 d . . . . .
H226 H 0.726889 0.606835 0.572677 0.040 Uiso 1 1 calc R U . . .
O31 O 0.4661(3) 0.52355(14) 0.3240(3) 0.0292(9) Uani 1 1 d . . . . .
O32 O 0.2957(4) 0.49006(14) 0.4242(3) 0.0332(9) Uani 1 1 d . . . . .
P31 P 0.49815(12) 0.47367(6) 0.28785(10) 0.0260(3) Uani 1 1 d . . . . .
P32 P 0.25544(13) 0.43660(6) 0.39544(10) 0.0254(3) Uani 1 1 d . . . . .
C301 C 0.6319(5) 0.4479(2) 0.3853(4) 0.0273(12) Uani 1 1 d . . . . .
C302 C 0.6568(5) 0.4608(2) 0.4877(4) 0.0308(13) Uani 1 1 d . . . . .
H302 H 0.604503 0.483651 0.504762 0.037 Uiso 1 1 calc R U . . .
C303 C 0.7562(6) 0.4409(3) 0.5650(5) 0.0407(15) Uani 1 1 d . . . . .
H303 H 0.772186 0.449836 0.634933 0.049 Uiso 1 1 calc R U . . .
C304 C 0.8326(6) 0.4078(3) 0.5403(5) 0.0463(17) Uani 1 1 d . . . . .
H304 H 0.900416 0.393507 0.593712 0.056 Uiso 1 1 calc R U . . .
C305 C 0.8113(6) 0.3954(3) 0.4391(5) 0.0470(17) Uani 1 1 d . . . . .
H305 H 0.865835 0.373557 0.422593 0.056 Uiso 1 1 calc R U . . .
C306 C 0.7100(5) 0.4149(2) 0.3609(4) 0.0367(14) Uani 1 1 d . . . . .
H306 H 0.694196 0.405814 0.291052 0.044 Uiso 1 1 calc R U . . .
C307 C 0.5270(5) 0.4820(2) 0.1700(4) 0.0282(12) Uani 1 1 d . . . . .
C308 C 0.5111(5) 0.4437(2) 0.0953(4) 0.0372(14) Uani 1 1 d . . . . .
H308 H 0.489496 0.410037 0.107239 0.045 Uiso 1 1 calc R U . . .
C309 C 0.5273(6) 0.4557(3) 0.0044(5) 0.0491(18) Uani 1 1 d . . . . .
H309 H 0.517113 0.429949 -0.046118 0.059 Uiso 1 1 calc R U . . .
C310 C 0.5582(6) 0.5048(3) -0.0145(5) 0.0493(18) Uani 1 1 d . . . . .
H310 H 0.565993 0.512956 -0.078471 0.059 Uiso 1 1 calc R U . . .
C311 C 0.5775(5) 0.5414(3) 0.0602(4) 0.0387(15) Uani 1 1 d . . . . .
H311 H 0.602127 0.574666 0.048987 0.046 Uiso 1 1 calc R U . . .
C312 C 0.5613(5) 0.5303(2) 0.1515(4) 0.0297(12) Uani 1 1 d . . . . .
H312 H 0.573795 0.556150 0.202176 0.036 Uiso 1 1 calc R U . . .
C313 C 0.3785(5) 0.4260(2) 0.2545(4) 0.0299(13) Uani 1 1 d . . . . .
H31A H 0.302688 0.442252 0.208161 0.036 Uiso 1 1 calc R U . . .
H31B H 0.399702 0.398932 0.214389 0.036 Uiso 1 1 calc R U . . .
C314 C 0.3515(5) 0.4009(2) 0.3421(4) 0.0338(13) Uani 1 1 d . . . . .
H31C H 0.429769 0.393812 0.398646 0.041 Uiso 1 1 calc R U . . .
H31D H 0.312146 0.367624 0.317248 0.041 Uiso 1 1 calc R U . . .
C315 C 0.2620(5) 0.4008(2) 0.5065(4) 0.0357(13) Uani 1 1 d . U . . .
C316 C 0.2711(7) 0.3471(3) 0.5088(6) 0.0569(18) Uani 1 1 d . U . . .
H316 H 0.270873 0.328856 0.449690 0.068 Uiso 1 1 calc R U . . .
C317 C 0.2803(7) 0.3213(3) 0.5985(6) 0.066(2) Uani 1 1 d . U . . .
H317 H 0.283036 0.285151 0.599822 0.079 Uiso 1 1 calc R U . . .
C318 C 0.2853(9) 0.3470(4) 0.6833(6) 0.081(2) Uani 1 1 d . U . . .
H318 H 0.298775 0.328877 0.745595 0.097 Uiso 1 1 calc R U . . .
C319 C 0.2719(10) 0.3973(4) 0.6822(6) 0.089(3) Uani 1 1 d . U . . .
H319 H 0.268948 0.414548 0.741343 0.107 Uiso 1 1 calc R U . . .
C320 C 0.2620(8) 0.4250(3) 0.5912(5) 0.069(2) Uani 1 1 d . U . . .
H320 H 0.255315 0.461115 0.590705 0.083 Uiso 1 1 calc R U . . .
C321 C 0.1003(5) 0.4357(3) 0.3066(4) 0.0332(13) Uani 1 1 d . U . . .
C322 C 0.0408(6) 0.3918(3) 0.2611(5) 0.0521(17) Uani 1 1 d . U . . .
H322 H 0.082984 0.360195 0.273721 0.063 Uiso 1 1 calc R U . . .
C323 C -0.0818(7) 0.3937(4) 0.1961(5) 0.063(2) Uani 1 1 d . U . . .
H323 H -0.123154 0.363410 0.165034 0.076 Uiso 1 1 calc R U . . .
C324 C -0.1418(7) 0.4397(4) 0.1777(5) 0.065(2) Uani 1 1 d . U . . .
H324 H -0.224420 0.441159 0.132800 0.078 Uiso 1 1 calc R U . . .
C325 C -0.0840(7) 0.4832(4) 0.2230(6) 0.067(2) Uani 1 1 d . U . . .
H325 H -0.126882 0.514567 0.210524 0.081 Uiso 1 1 calc R U . . .
C326 C 0.0370(5) 0.4818(3) 0.2872(5) 0.0463(16) Uani 1 1 d . U . . .
H326 H 0.077052 0.512332 0.318101 0.056 Uiso 1 1 calc R U . . .
Mn2 Mn 0.62162(7) 0.26001(3) 0.09622(5) 0.02661(19) Uani 1 1 d . . . . .
Br1 Br 0.57233(5) 0.31393(2) -0.06411(4) 0.03300(14) Uani 1 1 d . . . . .
Br2 Br 0.53810(6) 0.30357(2) 0.21493(4) 0.03965(15) Uani 1 1 d . . . . .
Br3 Br 0.84563(6) 0.24507(3) 0.17575(5) 0.0553(2) Uani 1 1 d . . . . .
Br4 Br 0.51362(7) 0.17585(3) 0.04926(5) 0.04992(19) Uani 1 1 d . . . . .
N1 N 0.1872(5) 0.3292(2) 0.1158(4) 0.0450(13) Uani 1 1 d . . . . .
C11 C 0.2239(5) 0.3205(3) 0.0520(4) 0.0384(14) Uani 1 1 d . . . . .
C12 C 0.2709(6) 0.3084(3) -0.0293(5) 0.0553(19) Uani 1 1 d . . . . .
H12A H 0.329278 0.334624 -0.031062 0.083 Uiso 1 1 calc R U . . .
H12B H 0.203546 0.307394 -0.096099 0.083 Uiso 1 1 calc R U . . .
H12C H 0.311305 0.275167 -0.015359 0.083 Uiso 1 1 calc R U . . .
N2 N -0.0365(5) 0.3538(2) -0.1792(4) 0.0551(16) Uani 1 1 d . . . . .
C21 C -0.0655(5) 0.3336(3) -0.1194(5) 0.0394(15) Uani 1 1 d . . . . .
C22 C -0.1027(6) 0.3085(4) -0.0423(5) 0.063(2) Uani 1 1 d . . . . .
H22A H -0.099922 0.271454 -0.050377 0.094 Uiso 1 1 calc R U . . .
H22B H -0.185697 0.318820 -0.051280 0.094 Uiso 1 1 calc R U . . .
H22C H -0.047496 0.318206 0.026887 0.094 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn1 O11 2.211(3) . yes
Mn1 O12 2.132(4) . yes
Mn1 O21 2.142(3) . yes
Mn1 O22 2.189(3) . yes
Mn1 O31 2.154(3) . yes
Mn1 O32 2.141(4) . yes
O11 P11 1.496(3) . ?
O12 P12 1.484(4) . ?
P11 C101 1.798(5) . ?
P11 C107 1.800(5) . ?
P11 C113 1.805(5) . ?
P12 C114 1.808(4) . ?
P12 C115 1.802(5) . ?
P12 C121 1.791(5) . ?
C101 C102 1.388(7) . ?
C101 C106 1.394(7) . ?
C102 H102 0.9500 . ?
C102 C103 1.390(8) . ?
C103 H103 0.9500 . ?
C103 C104 1.372(9) . ?
C104 H104 0.9500 . ?
C104 C105 1.370(9) . ?
C105 H105 0.9500 . ?
C105 C106 1.387(8) . ?
C106 H106 0.9500 . ?
C107 C108 1.382(7) . ?
C107 C112 1.394(7) . ?
C108 H108 0.9500 . ?
C108 C109 1.377(8) . ?
C109 H109 0.9500 . ?
C109 C110 1.376(9) . ?
C110 H110 0.9500 . ?
C110 C111 1.372(8) . ?
C111 H111 0.9500 . ?
C111 C112 1.372(8) . ?
C112 H112 0.9500 . ?
C113 H11A 0.9900 . ?
C113 H11B 0.9900 . ?
C113 C114 1.533(7) . ?
C114 H11C 0.9900 . ?
C114 H11D 0.9900 . ?
C115 C116 1.384(7) . ?
C115 C120 1.392(8) . ?
C116 H116 0.9500 . ?
C116 C117 1.370(7) . ?
C117 H117 0.9500 . ?
C117 C118 1.369(10) . ?
C118 H118 0.9500 . ?
C118 C119 1.382(10) . ?
C119 H119 0.9500 . ?
C119 C120 1.389(8) . ?
C120 H120 0.9500 . ?
C121 C122 1.374(7) . ?
C121 C126 1.394(6) . ?
C122 H122 0.9500 . ?
C122 C123 1.396(7) . ?
C123 H123 0.9500 . ?
C123 C124 1.378(7) . ?
C124 H124 0.9500 . ?
C124 C125 1.354(8) . ?
C125 H125 0.9500 . ?
C125 C126 1.374(7) . ?
C126 H126 0.9500 . ?
C201 P21 1.798(5) . ?
C201 C202 1.384(8) . ?
C201 C206 1.384(7) . ?
O21 P21 1.492(4) . ?
O22 P22 1.497(3) . ?
P21 C207 1.801(5) . ?
P21 C213 1.803(5) . ?
P22 C214 1.800(5) . ?
P22 C215 1.798(5) . ?
P22 C221 1.803(5) . ?
C202 H202 0.9500 . ?
C202 C203 1.386(9) . ?
C203 H203 0.9500 . ?
C203 C204 1.373(10) . ?
C204 H204 0.9500 . ?
C204 C205 1.369(11) . ?
C205 H205 0.9500 . ?
C205 C206 1.388(9) . ?
C206 H206 0.9500 . ?
C207 C208 1.366(8) . ?
C207 C212 1.388(8) . ?
C208 H208 0.9500 . ?
C208 C209 1.402(8) . ?
C209 H209 0.9500 . ?
C209 C210 1.373(9) . ?
C210 H210 0.9500 . ?
C210 C211 1.372(10) . ?
C211 H211 0.9500 . ?
C211 C212 1.381(9) . ?
C212 H212 0.9500 . ?
C213 H21A 0.9900 . ?
C213 H21B 0.9900 . ?
C213 C214 1.551(7) . ?
C214 H21C 0.9900 . ?
C214 H21D 0.9900 . ?
C215 C216 1.380(8) . ?
C215 C220 1.385(8) . ?
C216 H216 0.9500 . ?
C216 C217 1.409(8) . ?
C217 H217 0.9500 . ?
C217 C218 1.368(11) . ?
C218 H218 0.9500 . ?
C218 C219 1.356(11) . ?
C219 H219 0.9500 . ?
C219 C220 1.396(9) . ?
C220 H220 0.9500 . ?
C221 C222 1.386(7) . ?
C221 C226 1.384(7) . ?
C222 H222 0.9500 . ?
C222 C223 1.384(8) . ?
C223 H223 0.9500 . ?
C223 C224 1.391(8) . ?
C224 H224 0.9500 . ?
C224 C225 1.372(9) . ?
C225 H225 0.9500 . ?
C225 C226 1.384(9) . ?
C226 H226 0.9500 . ?
O31 P31 1.498(4) . ?
O32 P32 1.489(4) . ?
P31 C301 1.800(6) . ?
P31 C307 1.802(5) . ?
P31 C313 1.816(6) . ?
P32 C314 1.823(6) . ?
P32 C315 1.783(6) . ?
P32 C321 1.802(6) . ?
C301 C302 1.387(7) . ?
C301 C306 1.392(8) . ?
C302 H302 0.9500 . ?
C302 C303 1.375(8) . ?
C303 H303 0.9500 . ?
C303 C304 1.381(9) . ?
C304 H304 0.9500 . ?
C304 C305 1.375(9) . ?
C305 H305 0.9500 . ?
C305 C306 1.391(8) . ?
C306 H306 0.9500 . ?
C307 C308 1.408(8) . ?
C307 C312 1.384(8) . ?
C308 H308 0.9500 . ?
C308 C309 1.379(8) . ?
C309 H309 0.9500 . ?
C309 C310 1.391(10) . ?
C310 H310 0.9500 . ?
C310 C311 1.371(9) . ?
C311 H311 0.9500 . ?
C311 C312 1.380(7) . ?
C312 H312 0.9500 . ?
C313 H31A 0.9900 . ?
C313 H31B 0.9900 . ?
C313 C314 1.516(7) . ?
C314 H31C 0.9900 . ?
C314 H31D 0.9900 . ?
C315 C316 1.413(9) . ?
C315 C320 1.337(9) . ?
C316 H316 0.9500 . ?
C316 C317 1.387(10) . ?
C317 H317 0.9500 . ?
C317 C318 1.340(11) . ?
C318 H318 0.9500 . ?
C318 C319 1.328(12) . ?
C319 H319 0.9500 . ?
C319 C320 1.427(10) . ?
C320 H320 0.9500 . ?
C321 C322 1.379(9) . ?
C321 C326 1.396(9) . ?
C322 H322 0.9500 . ?
C322 C323 1.403(10) . ?
C323 H323 0.9500 . ?
C323 C324 1.377(12) . ?
C324 H324 0.9500 . ?
C324 C325 1.361(12) . ?
C325 H325 0.9500 . ?
C325 C326 1.384(9) . ?
C326 H326 0.9500 . ?
Mn2 Br1 2.5230(9) . ?
Mn2 Br2 2.4842(9) . ?
Mn2 Br3 2.5009(10) . ?
Mn2 Br4 2.5158(10) . ?
N1 C11 1.141(7) . ?
C11 C12 1.461(8) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
N2 C21 1.138(8) . ?
C21 C22 1.454(9) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O12 Mn1 O11 85.31(12) . . yes
O12 Mn1 O21 91.45(14) . . yes
O12 Mn1 O22 87.68(13) . . yes
O12 Mn1 O31 93.93(14) . . yes
O12 Mn1 O32 177.86(13) . . yes
O21 Mn1 O11 91.41(13) . . yes
O21 Mn1 O22 89.32(13) . . yes
O21 Mn1 O31 174.40(15) . . yes
O22 Mn1 O11 172.97(14) . . yes
O31 Mn1 O11 87.45(13) . . yes
O31 Mn1 O22 92.47(14) . . yes
O32 Mn1 O11 96.54(14) . . yes
O32 Mn1 O21 87.44(14) . . yes
O32 Mn1 O22 90.47(14) . . yes
O32 Mn1 O31 87.23(14) . . yes
P11 O11 Mn1 140.9(2) . . ?
P12 O12 Mn1 156.4(2) . . ?
O11 P11 C101 112.0(2) . . ?
O11 P11 C107 109.6(2) . . ?
O11 P11 C113 116.2(2) . . ?
C101 P11 C107 105.3(2) . . ?
C101 P11 C113 106.0(2) . . ?
C107 P11 C113 107.1(2) . . ?
O12 P12 C114 112.9(2) . . ?
O12 P12 C115 110.0(2) . . ?
O12 P12 C121 110.0(2) . . ?
C115 P12 C114 107.4(2) . . ?
C121 P12 C114 106.9(2) . . ?
C121 P12 C115 109.5(2) . . ?
C102 C101 P11 116.7(4) . . ?
C102 C101 C106 119.1(5) . . ?
C106 C101 P11 124.2(4) . . ?
C101 C102 H102 119.8 . . ?
C101 C102 C103 120.5(5) . . ?
C103 C102 H102 119.8 . . ?
C102 C103 H103 120.1 . . ?
C104 C103 C102 119.8(6) . . ?
C104 C103 H103 120.1 . . ?
C103 C104 H104 119.9 . . ?
C105 C104 C103 120.2(6) . . ?
C105 C104 H104 119.9 . . ?
C104 C105 H105 119.6 . . ?
C104 C105 C106 120.9(6) . . ?
C106 C105 H105 119.6 . . ?
C101 C106 H106 120.3 . . ?
C105 C106 C101 119.5(6) . . ?
C105 C106 H106 120.3 . . ?
C108 C107 P11 119.4(4) . . ?
C108 C107 C112 118.3(5) . . ?
C112 C107 P11 122.3(4) . . ?
C107 C108 H108 119.8 . . ?
C109 C108 C107 120.4(5) . . ?
C109 C108 H108 119.8 . . ?
C108 C109 H109 119.7 . . ?
C110 C109 C108 120.6(5) . . ?
C110 C109 H109 119.7 . . ?
C109 C110 H110 120.2 . . ?
C111 C110 C109 119.6(5) . . ?
C111 C110 H110 120.2 . . ?
C110 C111 H111 119.9 . . ?
C110 C111 C112 120.2(6) . . ?
C112 C111 H111 119.9 . . ?
C107 C112 H112 119.6 . . ?
C111 C112 C107 120.9(5) . . ?
C111 C112 H112 119.6 . . ?
P11 C113 H11A 108.6 . . ?
P11 C113 H11B 108.6 . . ?
H11A C113 H11B 107.5 . . ?
C114 C113 P11 114.8(3) . . ?
C114 C113 H11A 108.6 . . ?
C114 C113 H11B 108.6 . . ?
P12 C114 H11C 109.4 . . ?
P12 C114 H11D 109.4 . . ?
C113 C114 P12 111.2(3) . . ?
C113 C114 H11C 109.4 . . ?
C113 C114 H11D 109.4 . . ?
H11C C114 H11D 108.0 . . ?
C116 C115 P12 122.7(4) . . ?
C116 C115 C120 119.6(5) . . ?
C120 C115 P12 117.6(4) . . ?
C115 C116 H116 119.9 . . ?
C117 C116 C115 120.2(6) . . ?
C117 C116 H116 119.9 . . ?
C116 C117 H117 119.8 . . ?
C118 C117 C116 120.4(6) . . ?
C118 C117 H117 119.8 . . ?
C117 C118 H118 119.8 . . ?
C117 C118 C119 120.5(6) . . ?
C119 C118 H118 119.8 . . ?
C118 C119 H119 120.2 . . ?
C118 C119 C120 119.6(6) . . ?
C120 C119 H119 120.2 . . ?
C115 C120 H120 120.2 . . ?
C119 C120 C115 119.6(6) . . ?
C119 C120 H120 120.2 . . ?
C122 C121 P12 124.2(4) . . ?
C122 C121 C126 119.4(5) . . ?
C126 C121 P12 116.0(4) . . ?
C121 C122 H122 120.4 . . ?
C121 C122 C123 119.3(4) . . ?
C123 C122 H122 120.4 . . ?
C122 C123 H123 119.9 . . ?
C124 C123 C122 120.2(5) . . ?
C124 C123 H123 119.9 . . ?
C123 C124 H124 119.8 . . ?
C125 C124 C123 120.4(5) . . ?
C125 C124 H124 119.8 . . ?
C124 C125 H125 119.9 . . ?
C124 C125 C126 120.2(5) . . ?
C126 C125 H125 119.9 . . ?
C121 C126 H126 119.7 . . ?
C125 C126 C121 120.5(5) . . ?
C125 C126 H126 119.7 . . ?
C202 C201 P21 116.3(4) . . ?
C202 C201 C206 120.2(5) . . ?
C206 C201 P21 123.5(5) . . ?
P21 O21 Mn1 149.3(2) . . ?
P22 O22 Mn1 148.2(2) . . ?
C201 P21 C207 109.8(2) . . ?
C201 P21 C213 106.4(2) . . ?
O21 P21 C201 110.0(2) . . ?
O21 P21 C207 110.7(2) . . ?
O21 P21 C213 114.2(2) . . ?
C207 P21 C213 105.5(3) . . ?
O22 P22 C214 114.1(2) . . ?
O22 P22 C215 109.6(2) . . ?
O22 P22 C221 112.2(2) . . ?
C214 P22 C221 107.0(3) . . ?
C215 P22 C214 105.2(2) . . ?
C215 P22 C221 108.2(2) . . ?
C201 C202 H202 120.1 . . ?
C201 C202 C203 119.7(6) . . ?
C203 C202 H202 120.1 . . ?
C202 C203 H203 119.8 . . ?
C204 C203 C202 120.4(7) . . ?
C204 C203 H203 119.8 . . ?
C203 C204 H204 120.2 . . ?
C205 C204 C203 119.7(6) . . ?
C205 C204 H204 120.2 . . ?
C204 C205 H205 119.5 . . ?
C204 C205 C206 121.1(6) . . ?
C206 C205 H205 119.5 . . ?
C201 C206 C205 119.0(6) . . ?
C201 C206 H206 120.5 . . ?
C205 C206 H206 120.5 . . ?
C208 C207 P21 122.7(4) . . ?
C208 C207 C212 120.0(5) . . ?
C212 C207 P21 117.3(5) . . ?
C207 C208 H208 120.3 . . ?
C207 C208 C209 119.5(6) . . ?
C209 C208 H208 120.3 . . ?
C208 C209 H209 119.9 . . ?
C210 C209 C208 120.2(7) . . ?
C210 C209 H209 119.9 . . ?
C209 C210 H210 119.9 . . ?
C211 C210 C209 120.2(6) . . ?
C211 C210 H210 119.9 . . ?
C210 C211 H211 120.1 . . ?
C210 C211 C212 119.8(6) . . ?
C212 C211 H211 120.1 . . ?
C207 C212 H212 119.8 . . ?
C211 C212 C207 120.3(6) . . ?
C211 C212 H212 119.8 . . ?
P21 C213 H21A 108.7 . . ?
P21 C213 H21B 108.7 . . ?
H21A C213 H21B 107.6 . . ?
C214 C213 P21 114.0(4) . . ?
C214 C213 H21A 108.7 . . ?
C214 C213 H21B 108.7 . . ?
P22 C214 H21C 108.7 . . ?
P22 C214 H21D 108.7 . . ?
C213 C214 P22 114.3(4) . . ?
C213 C214 H21C 108.7 . . ?
C213 C214 H21D 108.7 . . ?
H21C C214 H21D 107.6 . . ?
C216 C215 P22 117.9(4) . . ?
C216 C215 C220 119.7(5) . . ?
C220 C215 P22 122.4(5) . . ?
C215 C216 H216 120.3 . . ?
C215 C216 C217 119.3(6) . . ?
C217 C216 H216 120.3 . . ?
C216 C217 H217 120.1 . . ?
C218 C217 C216 119.8(7) . . ?
C218 C217 H217 120.1 . . ?
C217 C218 H218 119.3 . . ?
C219 C218 C217 121.3(6) . . ?
C219 C218 H218 119.3 . . ?
C218 C219 H219 120.2 . . ?
C218 C219 C220 119.5(7) . . ?
C220 C219 H219 120.2 . . ?
C215 C220 C219 120.4(7) . . ?
C215 C220 H220 119.8 . . ?
C219 C220 H220 119.8 . . ?
C222 C221 P22 123.6(4) . . ?
C226 C221 P22 116.9(4) . . ?
C226 C221 C222 119.5(5) . . ?
C221 C222 H222 120.0 . . ?
C223 C222 C221 120.0(5) . . ?
C223 C222 H222 120.0 . . ?
C222 C223 H223 120.1 . . ?
C222 C223 C224 119.9(6) . . ?
C224 C223 H223 120.1 . . ?
C223 C224 H224 119.9 . . ?
C225 C224 C223 120.1(6) . . ?
C225 C224 H224 119.9 . . ?
C224 C225 H225 120.0 . . ?
C224 C225 C226 119.9(6) . . ?
C226 C225 H225 120.0 . . ?
C221 C226 H226 119.8 . . ?
C225 C226 C221 120.5(6) . . ?
C225 C226 H226 119.8 . . ?
P31 O31 Mn1 147.1(2) . . ?
P32 O32 Mn1 152.3(2) . . ?
O31 P31 C301 109.6(2) . . ?
O31 P31 C307 110.6(2) . . ?
O31 P31 C313 114.8(2) . . ?
C301 P31 C307 109.1(2) . . ?
C301 P31 C313 108.8(3) . . ?
C307 P31 C313 103.6(3) . . ?
O32 P32 C314 114.2(2) . . ?
O32 P32 C315 110.7(3) . . ?
O32 P32 C321 110.0(3) . . ?
C315 P32 C314 103.9(3) . . ?
C315 P32 C321 107.6(3) . . ?
C321 P32 C314 110.0(3) . . ?
C302 C301 P31 118.9(4) . . ?
C302 C301 C306 119.2(5) . . ?
C306 C301 P31 121.9(4) . . ?
C301 C302 H302 119.6 . . ?
C303 C302 C301 120.9(6) . . ?
C303 C302 H302 119.6 . . ?
C302 C303 H303 120.2 . . ?
C302 C303 C304 119.6(6) . . ?
C304 C303 H303 120.2 . . ?
C303 C304 H304 119.8 . . ?
C305 C304 C303 120.5(6) . . ?
C305 C304 H304 119.8 . . ?
C304 C305 H305 120.0 . . ?
C304 C305 C306 120.0(6) . . ?
C306 C305 H305 120.0 . . ?
C301 C306 H306 120.1 . . ?
C305 C306 C301 119.8(5) . . ?
C305 C306 H306 120.1 . . ?
C308 C307 P31 124.4(5) . . ?
C312 C307 P31 116.3(4) . . ?
C312 C307 C308 119.2(5) . . ?
C307 C308 H308 120.5 . . ?
C309 C308 C307 119.1(6) . . ?
C309 C308 H308 120.5 . . ?
C308 C309 H309 119.4 . . ?
C308 C309 C310 121.1(6) . . ?
C310 C309 H309 119.4 . . ?
C309 C310 H310 120.3 . . ?
C311 C310 C309 119.3(6) . . ?
C311 C310 H310 120.3 . . ?
C310 C311 H311 119.8 . . ?
C310 C311 C312 120.5(6) . . ?
C312 C311 H311 119.8 . . ?
C307 C312 H312 119.6 . . ?
C311 C312 C307 120.7(6) . . ?
C311 C312 H312 119.6 . . ?
P31 C313 H31A 107.9 . . ?
P31 C313 H31B 107.9 . . ?
H31A C313 H31B 107.2 . . ?
C314 C313 P31 117.7(4) . . ?
C314 C313 H31A 107.9 . . ?
C314 C313 H31B 107.9 . . ?
P32 C314 H31C 108.2 . . ?
P32 C314 H31D 108.2 . . ?
C313 C314 P32 116.3(4) . . ?
C313 C314 H31C 108.2 . . ?
C313 C314 H31D 108.2 . . ?
H31C C314 H31D 107.4 . . ?
C316 C315 P32 121.7(5) . . ?
C320 C315 P32 119.8(5) . . ?
C320 C315 C316 118.6(6) . . ?
C315 C316 H316 120.4 . . ?
C317 C316 C315 119.2(7) . . ?
C317 C316 H316 120.4 . . ?
C316 C317 H317 119.7 . . ?
C318 C317 C316 120.5(8) . . ?
C318 C317 H317 119.7 . . ?
C317 C318 H318 119.2 . . ?
C319 C318 C317 121.5(8) . . ?
C319 C318 H318 119.2 . . ?
C318 C319 H319 120.4 . . ?
C318 C319 C320 119.2(8) . . ?
C320 C319 H319 120.4 . . ?
C315 C320 C319 120.7(8) . . ?
C315 C320 H320 119.7 . . ?
C319 C320 H320 119.7 . . ?
C322 C321 P32 123.2(5) . . ?
C322 C321 C326 119.2(6) . . ?
C326 C321 P32 117.5(5) . . ?
C321 C322 H322 120.0 . . ?
C321 C322 C323 120.1(8) . . ?
C323 C322 H322 120.0 . . ?
C322 C323 H323 120.3 . . ?
C324 C323 C322 119.5(8) . . ?
C324 C323 H323 120.3 . . ?
C323 C324 H324 119.6 . . ?
C325 C324 C323 120.8(7) . . ?
C325 C324 H324 119.6 . . ?
C324 C325 H325 119.8 . . ?
C324 C325 C326 120.3(9) . . ?
C326 C325 H325 119.8 . . ?
C321 C326 H326 119.9 . . ?
C325 C326 C321 120.1(7) . . ?
C325 C326 H326 119.9 . . ?
Br2 Mn2 Br1 107.91(4) . . ?
Br2 Mn2 Br3 112.85(4) . . ?
Br2 Mn2 Br4 106.91(3) . . ?
Br3 Mn2 Br1 110.37(3) . . ?
Br3 Mn2 Br4 109.44(4) . . ?
Br4 Mn2 Br1 109.25(3) . . ?
N1 C11 C12 179.1(8) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N2 C21 C22 179.2(7) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?

_refine_diff_density_max         0.913
_refine_diff_density_min         -0.565
_refine_diff_density_rms         0.068

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

data_4
_database_code_depnum_ccdc_archive 'CCDC 1576316'
_audit_update_record             
;
2018-04-18 deposited with the CCDC.
2018-05-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C78 H82 Br2 Mn O11 P6'
_chemical_formula_weight         1596.01

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   12.6473(4)
_cell_length_b                   18.3942(7)
_cell_length_c                   18.4505(4)
_cell_angle_alpha                71.202(3)
_cell_angle_beta                 83.448(2)
_cell_angle_gamma                74.079(3)
_cell_volume                     3905.9(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    130(2)
_cell_measurement_reflns_used    8029
_cell_measurement_theta_min      3.82
_cell_measurement_theta_max      28.40

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.357
_exptl_crystal_F_000             1646
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    1.372
_shelx_estimated_absorpt_T_min   0.577
_shelx_estimated_absorpt_T_max   0.947
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.91701
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?

_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            AtlasS2
_diffrn_ambient_temperature      130(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed X-ray tube'
_diffrn_measurement_device_type  'New Xcalibur, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.6168
_diffrn_reflns_number            32100
_diffrn_reflns_av_unetI/netI     0.0421
_diffrn_reflns_av_R_equivalents  0.0269
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         3.351
_diffrn_reflns_theta_max         25.682
_diffrn_reflns_theta_full        25.500
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             14790
_reflns_number_gt                11991
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXT-2014 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2017 (Sheldrick, 2015)'
_computing_molecular_graphics    'ShelXle (Hübschle, 2011)'
_computing_publication_material  'CIFTAB-2014 (Sheldrick, 2015)'

_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0606P)²+3.8228P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         14790
_refine_ls_number_parameters     944
_refine_ls_number_restraints     50
_refine_ls_R_factor_all          0.0568
_refine_ls_R_factor_gt           0.0421
_refine_ls_wR_factor_ref         0.1199
_refine_ls_wR_factor_gt          0.1104
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.045
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.47465(3) 0.15888(3) 0.75394(2) 0.01580(10) Uani 1 1 d . . . . .
O11 O 0.47975(16) 0.18931(12) 0.85675(11) 0.0215(4) Uani 1 1 d . . . . .
O12 O 0.43717(16) 0.28463(12) 0.68792(12) 0.0223(4) Uani 1 1 d . . . . .
P11 P 0.50081(6) 0.26084(5) 0.86856(4) 0.01953(17) Uani 1 1 d . . . . .
P12 P 0.46904(6) 0.35289(5) 0.69932(4) 0.01817(16) Uani 1 1 d . . . . .
C1 C 0.5511(2) 0.32386(17) 0.78251(16) 0.0193(6) Uani 1 1 d . . . . .
H1A H 0.555916 0.372452 0.792782 0.023 Uiso 1 1 calc R U . . .
H1B H 0.626555 0.295856 0.770569 0.023 Uiso 1 1 calc R U . . .
C111 C 0.6048(3) 0.23395(19) 0.93772(17) 0.0233(7) Uani 1 1 d . . . . .
C112 C 0.6313(3) 0.1572(2) 0.98641(19) 0.0295(7) Uani 1 1 d . . . . .
H112 H 0.595694 0.119553 0.982240 0.035 Uiso 1 1 calc R U . . .
C113 C 0.7096(3) 0.1350(2) 1.0413(2) 0.0375(8) Uani 1 1 d . . . . .
H113 H 0.727543 0.082141 1.074814 0.045 Uiso 1 1 calc R U . . .
C114 C 0.7616(3) 0.1891(2) 1.0475(2) 0.0411(9) Uani 1 1 d . . . . .
H114 H 0.813865 0.174071 1.086131 0.049 Uiso 1 1 calc R U . . .
C115 C 0.7381(3) 0.2648(2) 0.9980(2) 0.0461(10) Uani 1 1 d . . . . .
H115 H 0.775843 0.301662 1.001420 0.055 Uiso 1 1 calc R U . . .
C116 C 0.6598(3) 0.2878(2) 0.9433(2) 0.0387(9) Uani 1 1 d . . . . .
H116 H 0.643347 0.340461 0.909297 0.046 Uiso 1 1 calc R U . . .
C121 C 0.3783(3) 0.31966(19) 0.90077(17) 0.0253(7) Uani 1 1 d . . . . .
C122 C 0.3721(3) 0.3941(2) 0.9062(2) 0.0428(9) Uani 1 1 d . . . . .
H122 H 0.433993 0.416091 0.892113 0.051 Uiso 1 1 calc R U . . .
C123 C 0.2756(4) 0.4362(3) 0.9320(3) 0.0596(13) Uani 1 1 d . . . . .
H123 H 0.270584 0.487579 0.935190 0.071 Uiso 1 1 calc R U . . .
C124 C 0.1864(4) 0.4036(3) 0.9533(3) 0.0602(13) Uani 1 1 d . . . . .
H124 H 0.120535 0.432346 0.972040 0.072 Uiso 1 1 calc R U . . .
C125 C 0.1924(3) 0.3300(3) 0.9477(3) 0.0521(11) Uani 1 1 d . . . . .
H125 H 0.130135 0.308469 0.961497 0.062 Uiso 1 1 calc R U . . .
C126 C 0.2876(3) 0.2876(2) 0.9222(2) 0.0375(8) Uani 1 1 d . . . . .
H126 H 0.291754 0.236328 0.919230 0.045 Uiso 1 1 calc R U . . .
C131 C 0.3480(2) 0.42850(19) 0.70848(17) 0.0230(6) Uani 1 1 d . . . . .
C132 C 0.3547(3) 0.50194(19) 0.7109(2) 0.0294(7) Uani 1 1 d . . . . .
H132 H 0.424502 0.512164 0.710287 0.035 Uiso 1 1 calc R U . . .
C133 C 0.2593(3) 0.5602(2) 0.7141(2) 0.0401(9) Uani 1 1 d . . . . .
H133 H 0.263733 0.610630 0.714900 0.048 Uiso 1 1 calc R U . . .
C134 C 0.1573(3) 0.5448(2) 0.7162(2) 0.0460(10) Uani 1 1 d . . . . .
H134 H 0.091948 0.584839 0.717993 0.055 Uiso 1 1 calc R U . . .
C135 C 0.1509(3) 0.4707(3) 0.7156(2) 0.0454(10) Uani 1 1 d . . . . .
H135 H 0.081149 0.459881 0.717808 0.054 Uiso 1 1 calc R U . . .
C136 C 0.2461(3) 0.4125(2) 0.7117(2) 0.0317(8) Uani 1 1 d . . . . .
H136 H 0.241631 0.361928 0.711221 0.038 Uiso 1 1 calc R U . . .
C141 C 0.5532(2) 0.39622(17) 0.62119(17) 0.0189(6) Uani 1 1 d . . . . .
C142 C 0.5471(2) 0.38546(18) 0.55068(17) 0.0228(6) Uani 1 1 d . . . . .
H142 H 0.498858 0.356287 0.544970 0.027 Uiso 1 1 calc R U . . .
C143 C 0.6111(3) 0.41711(19) 0.48876(18) 0.0272(7) Uani 1 1 d . . . . .
H143 H 0.606480 0.409654 0.440722 0.033 Uiso 1 1 calc R U . . .
C144 C 0.6818(2) 0.45953(19) 0.49659(18) 0.0267(7) Uani 1 1 d . . . . .
H144 H 0.726103 0.480854 0.454160 0.032 Uiso 1 1 calc R U . . .
C145 C 0.6878(2) 0.4708(2) 0.56675(18) 0.0271(7) Uani 1 1 d . . . . .
H145 H 0.736093 0.500130 0.572105 0.032 Uiso 1 1 calc R U . . .
C146 C 0.6240(2) 0.43967(19) 0.62888(18) 0.0242(7) Uani 1 1 d . . . . .
H146 H 0.628284 0.447787 0.676668 0.029 Uiso 1 1 calc R U . . .
O21 O 0.64751(15) 0.15837(12) 0.73441(12) 0.0206(4) Uani 1 1 d . . . . .
O22 O 0.51882(15) 0.03217(12) 0.80959(11) 0.0200(4) Uani 1 1 d . . . . .
P21 P 0.74539(6) 0.09618(5) 0.72080(4) 0.01670(16) Uani 1 1 d . . . . .
P22 P 0.62379(6) -0.02990(4) 0.80786(4) 0.01623(16) Uani 1 1 d . . . . .
C2 C 0.7108(2) 0.00573(17) 0.72587(16) 0.0178(6) Uani 1 1 d . . . . .
H2A H 0.779797 -0.036202 0.727292 0.021 Uiso 1 1 calc R U . . .
H2B H 0.672949 0.014540 0.678522 0.021 Uiso 1 1 calc R U . . .
C211 C 0.8056(2) 0.12848(18) 0.62647(16) 0.0180(6) Uani 1 1 d . . . . .
C212 C 0.7804(3) 0.2097(2) 0.58859(19) 0.0291(7) Uani 1 1 d . . . . .
H212 H 0.730389 0.245371 0.611710 0.035 Uiso 1 1 calc R U . . .
C213 C 0.8279(3) 0.2388(2) 0.5173(2) 0.0367(8) Uani 1 1 d . . . . .
H213 H 0.811339 0.294321 0.492024 0.044 Uiso 1 1 calc R U . . .
C214 C 0.8994(3) 0.1870(2) 0.48310(19) 0.0327(8) Uani 1 1 d . . . . .
H214 H 0.931648 0.206965 0.434093 0.039 Uiso 1 1 calc R U . . .
C215 C 0.9241(3) 0.1065(2) 0.52000(19) 0.0288(7) Uani 1 1 d . . . . .
H215 H 0.973282 0.071085 0.496240 0.035 Uiso 1 1 calc R U . . .
C216 C 0.8772(2) 0.07658(19) 0.59194(17) 0.0230(6) Uani 1 1 d . . . . .
H216 H 0.894249 0.021034 0.617144 0.028 Uiso 1 1 calc R U . . .
C221 C 0.8494(2) 0.07209(18) 0.78898(16) 0.0194(6) Uani 1 1 d . . . . .
C222 C 0.9433(2) 0.0106(2) 0.79201(18) 0.0244(7) Uani 1 1 d . . . . .
H222 H 0.953637 -0.019550 0.757362 0.029 Uiso 1 1 calc R U . . .
C223 C 1.0217(2) -0.0066(2) 0.84569(19) 0.0302(8) Uani 1 1 d . . . . .
H223 H 1.085646 -0.048943 0.848213 0.036 Uiso 1 1 calc R U . . .
C224 C 1.0073(3) 0.0375(2) 0.89538(19) 0.0339(8) Uani 1 1 d . . . . .
H224 H 1.061161 0.025034 0.932403 0.041 Uiso 1 1 calc R U . . .
C225 C 0.9158(3) 0.0993(3) 0.8919(2) 0.0412(9) Uani 1 1 d . . . . .
H225 H 0.907024 0.129971 0.925879 0.049 Uiso 1 1 calc R U . . .
C226 C 0.8361(3) 0.1168(2) 0.83883(19) 0.0316(8) Uani 1 1 d . . . . .
H226 H 0.772506 0.159417 0.836556 0.038 Uiso 1 1 calc R U . . .
C231 C 0.6966(2) -0.05878(18) 0.89460(17) 0.0221(6) Uani 1 1 d . . . . .
C232 C 0.8019(3) -0.1093(2) 0.9037(2) 0.0329(8) Uani 1 1 d . . . . .
H232 H 0.838760 -0.128537 0.863131 0.039 Uiso 1 1 calc R U . . .
C233 C 0.8524(3) -0.1313(3) 0.9741(2) 0.0481(11) Uani 1 1 d . . . . .
H233 H 0.925409 -0.163852 0.980944 0.058 Uiso 1 1 calc R U . . .
C234 C 0.7963(4) -0.1056(3) 1.0331(2) 0.0511(12) Uani 1 1 d . . . . .
H234 H 0.830980 -0.121576 1.080733 0.061 Uiso 1 1 calc R U . . .
C235 C 0.6912(4) -0.0576(2) 1.0250(2) 0.0443(10) Uani 1 1 d . . . . .
H235 H 0.653014 -0.041490 1.066954 0.053 Uiso 1 1 calc R U . . .
C236 C 0.6416(3) -0.0328(2) 0.95505(18) 0.0315(8) Uani 1 1 d . . . . .
H236 H 0.569975 0.002043 0.948242 0.038 Uiso 1 1 calc R U . . .
C241 C 0.6030(2) -0.11967(18) 0.79962(17) 0.0206(6) Uani 1 1 d . . . . .
C242 C 0.5823(3) -0.1772(2) 0.8658(2) 0.0359(8) Uani 1 1 d . . . . .
H242 H 0.582879 -0.169600 0.914290 0.043 Uiso 1 1 calc R U . . .
C243 C 0.5610(4) -0.2455(2) 0.8617(2) 0.0487(11) Uani 1 1 d . . . . .
H243 H 0.545588 -0.284116 0.907277 0.058 Uiso 1 1 calc R U . . .
C244 C 0.5619(3) -0.2577(2) 0.7919(2) 0.0423(9) Uani 1 1 d . . . . .
H244 H 0.549451 -0.305484 0.789375 0.051 Uiso 1 1 calc R U . . .
C245 C 0.5810(3) -0.2006(2) 0.7254(2) 0.0355(8) Uani 1 1 d . . . . .
H245 H 0.579750 -0.208372 0.677099 0.043 Uiso 1 1 calc R U . . .
C246 C 0.6021(3) -0.1319(2) 0.72935(18) 0.0271(7) Uani 1 1 d . . . . .
H246 H 0.615920 -0.092867 0.683614 0.032 Uiso 1 1 calc R U . . .
O31 O 0.47263(15) 0.13400(12) 0.64414(11) 0.0194(4) Uani 1 1 d . . . . .
O32 O 0.30089(15) 0.16689(13) 0.76884(11) 0.0212(4) Uani 1 1 d . . . . .
P31 P 0.38964(6) 0.17242(5) 0.58225(4) 0.01710(16) Uani 1 1 d . . . . .
P32 P 0.22073(6) 0.17449(5) 0.71137(4) 0.01978(17) Uani 1 1 d . . . . .
C3 C 0.2614(2) 0.22625(18) 0.61512(16) 0.0201(6) Uani 1 1 d . . . . .
H3A H 0.202854 0.235086 0.579574 0.024 Uiso 1 1 calc R U . . .
H3B H 0.268619 0.278844 0.613977 0.024 Uiso 1 1 calc R U . . .
C311 C 0.4351(2) 0.24037(18) 0.49865(16) 0.0194(6) Uani 1 1 d . . . . .
C312 C 0.5475(2) 0.22369(19) 0.47941(18) 0.0240(7) Uani 1 1 d . . . . .
H312 H 0.597888 0.182722 0.514124 0.029 Uiso 1 1 calc R U . . .
C313 C 0.5855(3) 0.2667(2) 0.40998(19) 0.0293(7) Uani 1 1 d . . . . .
H313 H 0.661728 0.254557 0.396573 0.035 Uiso 1 1 calc R U . . .
C314 C 0.5125(3) 0.3273(2) 0.36011(18) 0.0298(8) Uani 1 1 d . . . . .
H314 H 0.538468 0.356341 0.312080 0.036 Uiso 1 1 calc R U . . .
C315 C 0.4019(3) 0.3459(2) 0.37995(18) 0.0293(7) Uani 1 1 d . . . . .
H315 H 0.352521 0.388731 0.346154 0.035 Uiso 1 1 calc R U . . .
C316 C 0.3625(3) 0.30225(19) 0.44916(18) 0.0244(7) Uani 1 1 d . . . . .
H316 H 0.286244 0.314776 0.462383 0.029 Uiso 1 1 calc R U . . .
C321 C 0.3585(2) 0.10035(18) 0.54703(16) 0.0197(6) Uani 1 1 d . . . . .
C322 C 0.2864(2) 0.1235(2) 0.48725(17) 0.0240(7) Uani 1 1 d . . . . .
H322 H 0.253707 0.178160 0.463684 0.029 Uiso 1 1 calc R U . . .
C323 C 0.2627(3) 0.0664(2) 0.46235(18) 0.0279(7) Uani 1 1 d . . . . .
H323 H 0.212523 0.081686 0.422347 0.033 Uiso 1 1 calc R U . . .
C324 C 0.3125(3) -0.0131(2) 0.49594(19) 0.0281(7) Uani 1 1 d . . . . .
H324 H 0.296645 -0.052201 0.478511 0.034 Uiso 1 1 calc R U . . .
C325 C 0.3850(3) -0.0361(2) 0.55460(18) 0.0263(7) Uani 1 1 d . . . . .
H325 H 0.419064 -0.090716 0.577187 0.032 Uiso 1 1 calc R U . . .
C326 C 0.4078(2) 0.02072(18) 0.58042(17) 0.0213(6) Uani 1 1 d . . . . .
H326 H 0.457299 0.005089 0.620950 0.026 Uiso 1 1 calc R U . . .
C331 C 0.2135(2) 0.07832(19) 0.71116(17) 0.0226(6) Uani 1 1 d . . . . .
C332 C 0.1457(2) 0.0673(2) 0.66261(18) 0.0267(7) Uani 1 1 d . . . . .
H332 H 0.096452 0.111725 0.630313 0.032 Uiso 1 1 calc R U . . .
C333 C 0.1506(3) -0.0081(2) 0.66194(19) 0.0312(8) Uani 1 1 d . . . . .
H333 H 0.104517 -0.015606 0.629150 0.037 Uiso 1 1 calc R U . . .
C334 C 0.2225(3) -0.0734(2) 0.70882(19) 0.0312(8) Uani 1 1 d . . . . .
H334 H 0.225040 -0.125319 0.708126 0.037 Uiso 1 1 calc R U . . .
C335 C 0.2901(3) -0.0633(2) 0.75639(19) 0.0284(7) Uani 1 1 d . . . . .
H335 H 0.339683 -0.107990 0.788119 0.034 Uiso 1 1 calc R U . . .
C336 C 0.2854(2) 0.01283(19) 0.75768(17) 0.0245(7) Uani 1 1 d . . . . .
H336 H 0.331628 0.019941 0.790604 0.029 Uiso 1 1 calc R U . . .
C341 C 0.0878(2) 0.2342(2) 0.72943(18) 0.0251(7) Uani 1 1 d . . . . .
C342 C 0.0761(3) 0.2628(2) 0.79194(19) 0.0301(7) Uani 1 1 d . . . . .
H342 H 0.136623 0.249460 0.824007 0.036 Uiso 1 1 calc R U . . .
C343 C -0.0237(3) 0.3108(2) 0.8075(2) 0.0388(9) Uani 1 1 d . . . . .
H343 H -0.031293 0.329731 0.850557 0.047 Uiso 1 1 calc R U . . .
C344 C -0.1112(3) 0.3312(2) 0.7615(2) 0.0430(9) Uani 1 1 d . . . . .
H344 H -0.179291 0.364151 0.772406 0.052 Uiso 1 1 calc R U . . .
C345 C -0.0997(3) 0.3034(3) 0.6986(3) 0.0483(10) Uani 1 1 d . . . . .
H345 H -0.160296 0.317530 0.666432 0.058 Uiso 1 1 calc R U . . .
C346 C -0.0013(3) 0.2555(2) 0.6825(2) 0.0398(9) Uani 1 1 d . . . . .
H346 H 0.005711 0.236881 0.639329 0.048 Uiso 1 1 calc R U . . .
Br1 Br 0.62489(3) 0.49739(2) 0.80696(2) 0.03702(10) Uani 1 1 d D . . . .
Br2 Br -0.04761(3) 0.84857(2) 0.70074(2) 0.03389(10) Uani 1 1 d D . . . .
O1M O -0.0795(2) 0.68584(17) 0.51385(16) 0.0492(7) Uani 1 1 d D . . . .
H1M H -0.088716 0.691168 0.557847 0.074 Uiso 1 1 calc R U . . .
C1M C -0.0216(5) 0.6084(3) 0.5188(3) 0.0773(16) Uani 1 1 d D . . . .
H1M1 H 0.054612 0.599915 0.532144 0.116 Uiso 1 1 calc R U . . .
H1M2 H -0.022320 0.599357 0.469317 0.116 Uiso 1 1 calc R U . . .
H1M3 H -0.056152 0.571227 0.558321 0.116 Uiso 1 1 calc R U . . .
O2M O -0.0967(4) 0.7071(2) 0.65261(19) 0.0799(11) Uani 1 1 d D . . . .
H2M H -0.085357 0.746251 0.661656 0.120 Uiso 1 1 calc R U . . .
C2M C -0.1494(4) 0.6656(4) 0.7148(3) 0.0810(16) Uani 1 1 d D . . . .
H2M1 H -0.109932 0.655066 0.761276 0.121 Uiso 1 1 calc R U . . .
H2M2 H -0.151116 0.615261 0.708051 0.121 Uiso 1 1 calc R U . . .
H2M3 H -0.224822 0.696976 0.719374 0.121 Uiso 1 1 calc R U . . .
O3M O 0.8325(4) 0.4360(3) 0.9254(3) 0.0461(13) Uani 0.5 1 d D . P . .
H3M H 0.771754 0.445222 0.905554 0.069 Uiso 0.5 1 calc DR U P . .
C3M C 0.8838(6) 0.4961(4) 0.8871(5) 0.046(2) Uani 0.5 1 d D . P . .
H3M1 H 0.834822 0.547412 0.887707 0.069 Uiso 0.5 1 calc R U P . .
H3M2 H 0.900625 0.495812 0.833975 0.069 Uiso 0.5 1 calc R U P . .
H3M3 H 0.952112 0.487314 0.912501 0.069 Uiso 0.5 1 calc R U P . .
O4M O 0.0731(4) 0.7542(3) 0.8597(3) 0.0496(14) Uani 0.5 1 d D U P . .
H4M H 0.031017 0.788275 0.825973 0.074 Uiso 0.5 1 calc DR U P . .
C4M C 0.0335(6) 0.6832(5) 0.8883(4) 0.0485(19) Uani 0.5 1 d D U P . .
H4M1 H 0.065854 0.651041 0.937987 0.073 Uiso 0.5 1 calc R U P . .
H4M2 H 0.054730 0.652493 0.851965 0.073 Uiso 0.5 1 calc R U P . .
H4M3 H -0.046775 0.697905 0.894353 0.073 Uiso 0.5 1 calc R U P . .
O1W O 0.2805(4) 0.7093(3) 0.7921(3) 0.0485(11) Uani 0.6 1 d . U P . .
O2W O 0.2148(5) 0.7382(4) 0.7218(4) 0.0422(15) Uani 0.4 1 d . U P . .
O3W O 0.4353(10) 0.5731(8) 0.9022(8) 0.065(3) Uani 0.25 1 d . U P . .
O4W O 0.3423(11) 0.6483(8) 0.8505(8) 0.064(3) Uani 0.25 1 d . U P . .
O5W O 0.4615(12) 0.5379(8) 0.9758(8) 0.075(3) Uani 0.25 1 d . U P . .
O6W O 0.0489(10) 0.6830(9) 0.9544(8) 0.069(3) Uani 0.25 1 d . U P . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn1 O32 2.1535(19) . ?
Mn1 O11 2.1559(19) . ?
Mn1 O22 2.162(2) . ?
Mn1 O21 2.1727(18) . ?
Mn1 O12 2.185(2) . ?
Mn1 O31 2.2203(19) . ?
O11 P11 1.497(2) . ?
O12 P12 1.500(2) . ?
P11 C121 1.791(3) . ?
P11 C111 1.795(3) . ?
P11 C1 1.805(3) . ?
P12 C141 1.795(3) . ?
P12 C131 1.798(3) . ?
P12 C1 1.803(3) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C111 C112 1.380(5) . ?
C111 C116 1.390(4) . ?
C112 C113 1.384(5) . ?
C112 H112 0.9500 . ?
C113 C114 1.373(5) . ?
C113 H113 0.9500 . ?
C114 C115 1.370(5) . ?
C114 H114 0.9500 . ?
C115 C116 1.380(5) . ?
C115 H115 0.9500 . ?
C116 H116 0.9500 . ?
C121 C122 1.385(5) . ?
C121 C126 1.392(5) . ?
C122 C123 1.380(5) . ?
C122 H122 0.9500 . ?
C123 C124 1.379(6) . ?
C123 H123 0.9500 . ?
C124 C125 1.372(6) . ?
C124 H124 0.9500 . ?
C125 C126 1.367(5) . ?
C125 H125 0.9500 . ?
C126 H126 0.9500 . ?
C131 C136 1.390(4) . ?
C131 C132 1.391(4) . ?
C132 C133 1.386(5) . ?
C132 H132 0.9500 . ?
C133 C134 1.388(5) . ?
C133 H133 0.9500 . ?
C134 C135 1.392(6) . ?
C134 H134 0.9500 . ?
C135 C136 1.386(5) . ?
C135 H135 0.9500 . ?
C136 H136 0.9500 . ?
C141 C142 1.391(4) . ?
C141 C146 1.399(4) . ?
C142 C143 1.385(4) . ?
C142 H142 0.9500 . ?
C143 C144 1.384(4) . ?
C143 H143 0.9500 . ?
C144 C145 1.389(4) . ?
C144 H144 0.9500 . ?
C145 C146 1.383(4) . ?
C145 H145 0.9500 . ?
C146 H146 0.9500 . ?
O21 P21 1.497(2) . ?
O22 P22 1.500(2) . ?
P21 C221 1.791(3) . ?
P21 C211 1.801(3) . ?
P21 C2 1.805(3) . ?
P22 C231 1.792(3) . ?
P22 C241 1.797(3) . ?
P22 C2 1.818(3) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C211 C216 1.387(4) . ?
C211 C212 1.393(4) . ?
C212 C213 1.385(5) . ?
C212 H212 0.9500 . ?
C213 C214 1.382(5) . ?
C213 H213 0.9500 . ?
C214 C215 1.379(5) . ?
C214 H214 0.9500 . ?
C215 C216 1.394(4) . ?
C215 H215 0.9500 . ?
C216 H216 0.9500 . ?
C221 C226 1.389(4) . ?
C221 C222 1.390(4) . ?
C222 C223 1.384(4) . ?
C222 H222 0.9500 . ?
C223 C224 1.375(5) . ?
C223 H223 0.9500 . ?
C224 C225 1.373(5) . ?
C224 H224 0.9500 . ?
C225 C226 1.386(5) . ?
C225 H225 0.9500 . ?
C226 H226 0.9500 . ?
C231 C232 1.392(5) . ?
C231 C236 1.393(5) . ?
C232 C233 1.403(5) . ?
C232 H232 0.9500 . ?
C233 C234 1.371(6) . ?
C233 H233 0.9500 . ?
C234 C235 1.373(6) . ?
C234 H234 0.9500 . ?
C235 C236 1.384(5) . ?
C235 H235 0.9500 . ?
C236 H236 0.9500 . ?
C241 C246 1.387(4) . ?
C241 C242 1.388(4) . ?
C242 C243 1.381(5) . ?
C242 H242 0.9500 . ?
C243 C244 1.376(5) . ?
C243 H243 0.9500 . ?
C244 C245 1.381(5) . ?
C244 H244 0.9500 . ?
C245 C246 1.386(4) . ?
C245 H245 0.9500 . ?
C246 H246 0.9500 . ?
O31 P31 1.501(2) . ?
O32 P32 1.498(2) . ?
P31 C311 1.795(3) . ?
P31 C321 1.799(3) . ?
P31 C3 1.806(3) . ?
P32 C331 1.797(3) . ?
P32 C341 1.799(3) . ?
P32 C3 1.815(3) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C311 C316 1.386(4) . ?
C311 C312 1.399(4) . ?
C312 C313 1.383(4) . ?
C312 H312 0.9500 . ?
C313 C314 1.382(5) . ?
C313 H313 0.9500 . ?
C314 C315 1.381(5) . ?
C314 H314 0.9500 . ?
C315 C316 1.392(4) . ?
C315 H315 0.9500 . ?
C316 H316 0.9500 . ?
C321 C326 1.385(4) . ?
C321 C322 1.394(4) . ?
C322 C323 1.386(4) . ?
C322 H322 0.9500 . ?
C323 C324 1.385(5) . ?
C323 H323 0.9500 . ?
C324 C325 1.382(5) . ?
C324 H324 0.9500 . ?
C325 C326 1.386(4) . ?
C325 H325 0.9500 . ?
C326 H326 0.9500 . ?
C331 C336 1.387(4) . ?
C331 C332 1.403(4) . ?
C332 C333 1.375(5) . ?
C332 H332 0.9500 . ?
C333 C334 1.389(5) . ?
C333 H333 0.9500 . ?
C334 C335 1.379(5) . ?
C334 H334 0.9500 . ?
C335 C336 1.393(5) . ?
C335 H335 0.9500 . ?
C336 H336 0.9500 . ?
C341 C346 1.391(5) . ?
C341 C342 1.393(5) . ?
C342 C343 1.388(5) . ?
C342 H342 0.9500 . ?
C343 C344 1.366(5) . ?
C343 H343 0.9500 . ?
C344 C345 1.391(6) . ?
C344 H344 0.9500 . ?
C345 C346 1.377(5) . ?
C345 H345 0.9500 . ?
C346 H346 0.9500 . ?
O1M C1M 1.391(5) . ?
O1M H1M 0.8400 . ?
C1M H1M1 0.9800 . ?
C1M H1M2 0.9800 . ?
C1M H1M3 0.9800 . ?
O2M C2M 1.372(5) . ?
O2M H2M 0.8400 . ?
C2M H2M1 0.9800 . ?
C2M H2M2 0.9800 . ?
C2M H2M3 0.9800 . ?
O3M C3M 1.388(7) . ?
O3M H3M 0.8400 . ?
C3M H3M1 0.9800 . ?
C3M H3M2 0.9800 . ?
C3M H3M3 0.9800 . ?
O4M C4M 1.445(7) . ?
O4M H4M 0.8400 . ?
C4M H4M1 0.9800 . ?
C4M H4M2 0.9800 . ?
C4M H4M3 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O32 Mn1 O11 92.55(8) . . ?
O32 Mn1 O22 93.19(8) . . ?
O11 Mn1 O22 94.76(8) . . ?
O32 Mn1 O21 176.46(8) . . ?
O11 Mn1 O21 87.71(8) . . ?
O22 Mn1 O21 90.31(7) . . ?
O32 Mn1 O12 89.13(8) . . ?
O11 Mn1 O12 89.95(8) . . ?
O22 Mn1 O12 174.65(8) . . ?
O21 Mn1 O12 87.35(8) . . ?
O32 Mn1 O31 89.08(7) . . ?
O11 Mn1 O31 176.59(8) . . ?
O22 Mn1 O31 88.13(8) . . ?
O21 Mn1 O31 90.49(7) . . ?
O12 Mn1 O31 87.08(8) . . ?
P11 O11 Mn1 131.41(12) . . ?
P12 O12 Mn1 130.91(12) . . ?
O11 P11 C121 111.16(13) . . ?
O11 P11 C111 111.72(13) . . ?
C121 P11 C111 108.13(14) . . ?
O11 P11 C1 112.62(12) . . ?
C121 P11 C1 107.76(15) . . ?
C111 P11 C1 105.15(13) . . ?
O12 P12 C141 112.07(13) . . ?
O12 P12 C131 110.06(13) . . ?
C141 P12 C131 108.50(14) . . ?
O12 P12 C1 112.84(13) . . ?
C141 P12 C1 104.40(13) . . ?
C131 P12 C1 108.75(14) . . ?
P12 C1 P11 115.28(15) . . ?
P12 C1 H1A 108.5 . . ?
P11 C1 H1A 108.5 . . ?
P12 C1 H1B 108.5 . . ?
P11 C1 H1B 108.5 . . ?
H1A C1 H1B 107.5 . . ?
C112 C111 C116 119.2(3) . . ?
C112 C111 P11 118.7(2) . . ?
C116 C111 P11 122.1(3) . . ?
C111 C112 C113 120.2(3) . . ?
C111 C112 H112 119.9 . . ?
C113 C112 H112 119.9 . . ?
C114 C113 C112 120.2(3) . . ?
C114 C113 H113 119.9 . . ?
C112 C113 H113 119.9 . . ?
C115 C114 C113 120.1(3) . . ?
C115 C114 H114 119.9 . . ?
C113 C114 H114 119.9 . . ?
C114 C115 C116 120.2(3) . . ?
C114 C115 H115 119.9 . . ?
C116 C115 H115 119.9 . . ?
C115 C116 C111 120.1(3) . . ?
C115 C116 H116 120.0 . . ?
C111 C116 H116 120.0 . . ?
C122 C121 C126 119.7(3) . . ?
C122 C121 P11 122.4(3) . . ?
C126 C121 P11 117.8(3) . . ?
C123 C122 C121 119.6(4) . . ?
C123 C122 H122 120.2 . . ?
C121 C122 H122 120.2 . . ?
C124 C123 C122 120.0(4) . . ?
C124 C123 H123 120.0 . . ?
C122 C123 H123 120.0 . . ?
C125 C124 C123 120.4(4) . . ?
C125 C124 H124 119.8 . . ?
C123 C124 H124 119.8 . . ?
C126 C125 C124 120.2(4) . . ?
C126 C125 H125 119.9 . . ?
C124 C125 H125 119.9 . . ?
C125 C126 C121 120.0(4) . . ?
C125 C126 H126 120.0 . . ?
C121 C126 H126 120.0 . . ?
C136 C131 C132 120.2(3) . . ?
C136 C131 P12 118.2(2) . . ?
C132 C131 P12 121.5(2) . . ?
C133 C132 C131 119.9(3) . . ?
C133 C132 H132 120.1 . . ?
C131 C132 H132 120.1 . . ?
C132 C133 C134 120.1(3) . . ?
C132 C133 H133 120.0 . . ?
C134 C133 H133 120.0 . . ?
C133 C134 C135 119.9(3) . . ?
C133 C134 H134 120.0 . . ?
C135 C134 H134 120.0 . . ?
C136 C135 C134 120.2(3) . . ?
C136 C135 H135 119.9 . . ?
C134 C135 H135 119.9 . . ?
C135 C136 C131 119.7(3) . . ?
C135 C136 H136 120.2 . . ?
C131 C136 H136 120.2 . . ?
C142 C141 C146 119.4(3) . . ?
C142 C141 P12 118.0(2) . . ?
C146 C141 P12 122.5(2) . . ?
C143 C142 C141 120.3(3) . . ?
C143 C142 H142 119.9 . . ?
C141 C142 H142 119.9 . . ?
C144 C143 C142 120.3(3) . . ?
C144 C143 H143 119.9 . . ?
C142 C143 H143 119.9 . . ?
C143 C144 C145 119.7(3) . . ?
C143 C144 H144 120.2 . . ?
C145 C144 H144 120.2 . . ?
C146 C145 C144 120.5(3) . . ?
C146 C145 H145 119.7 . . ?
C144 C145 H145 119.7 . . ?
C145 C146 C141 119.8(3) . . ?
C145 C146 H146 120.1 . . ?
C141 C146 H146 120.1 . . ?
P21 O21 Mn1 131.10(11) . . ?
P22 O22 Mn1 131.44(11) . . ?
O21 P21 C221 111.16(13) . . ?
O21 P21 C211 111.52(13) . . ?
C221 P21 C211 107.90(13) . . ?
O21 P21 C2 112.56(12) . . ?
C221 P21 C2 108.11(14) . . ?
C211 P21 C2 105.30(13) . . ?
O22 P22 C231 110.74(13) . . ?
O22 P22 C241 113.47(12) . . ?
C231 P22 C241 105.79(14) . . ?
O22 P22 C2 110.87(13) . . ?
C231 P22 C2 109.95(13) . . ?
C241 P22 C2 105.77(13) . . ?
P21 C2 P22 114.79(15) . . ?
P21 C2 H2A 108.6 . . ?
P22 C2 H2A 108.6 . . ?
P21 C2 H2B 108.6 . . ?
P22 C2 H2B 108.6 . . ?
H2A C2 H2B 107.5 . . ?
C216 C211 C212 119.7(3) . . ?
C216 C211 P21 122.9(2) . . ?
C212 C211 P21 117.4(2) . . ?
C213 C212 C211 120.2(3) . . ?
C213 C212 H212 119.9 . . ?
C211 C212 H212 119.9 . . ?
C214 C213 C212 120.0(3) . . ?
C214 C213 H213 120.0 . . ?
C212 C213 H213 120.0 . . ?
C215 C214 C213 120.1(3) . . ?
C215 C214 H214 120.0 . . ?
C213 C214 H214 120.0 . . ?
C214 C215 C216 120.4(3) . . ?
C214 C215 H215 119.8 . . ?
C216 C215 H215 119.8 . . ?
C211 C216 C215 119.6(3) . . ?
C211 C216 H216 120.2 . . ?
C215 C216 H216 120.2 . . ?
C226 C221 C222 119.7(3) . . ?
C226 C221 P21 119.0(2) . . ?
C222 C221 P21 121.3(2) . . ?
C223 C222 C221 119.7(3) . . ?
C223 C222 H222 120.1 . . ?
C221 C222 H222 120.1 . . ?
C224 C223 C222 120.2(3) . . ?
C224 C223 H223 119.9 . . ?
C222 C223 H223 119.9 . . ?
C225 C224 C223 120.5(3) . . ?
C225 C224 H224 119.8 . . ?
C223 C224 H224 119.8 . . ?
C224 C225 C226 120.0(3) . . ?
C224 C225 H225 120.0 . . ?
C226 C225 H225 120.0 . . ?
C225 C226 C221 119.8(3) . . ?
C225 C226 H226 120.1 . . ?
C221 C226 H226 120.1 . . ?
C232 C231 C236 120.5(3) . . ?
C232 C231 P22 121.7(3) . . ?
C236 C231 P22 117.6(2) . . ?
C231 C232 C233 118.5(4) . . ?
C231 C232 H232 120.8 . . ?
C233 C232 H232 120.8 . . ?
C234 C233 C232 120.0(4) . . ?
C234 C233 H233 120.0 . . ?
C232 C233 H233 120.0 . . ?
C233 C234 C235 121.7(3) . . ?
C233 C234 H234 119.2 . . ?
C235 C234 H234 119.2 . . ?
C234 C235 C236 119.2(4) . . ?
C234 C235 H235 120.4 . . ?
C236 C235 H235 120.4 . . ?
C235 C236 C231 120.1(4) . . ?
C235 C236 H236 119.9 . . ?
C231 C236 H236 119.9 . . ?
C246 C241 C242 119.0(3) . . ?
C246 C241 P22 122.3(2) . . ?
C242 C241 P22 118.7(2) . . ?
C243 C242 C241 120.5(3) . . ?
C243 C242 H242 119.7 . . ?
C241 C242 H242 119.7 . . ?
C244 C243 C242 120.2(3) . . ?
C244 C243 H243 119.9 . . ?
C242 C243 H243 119.9 . . ?
C243 C244 C245 120.0(3) . . ?
C243 C244 H244 120.0 . . ?
C245 C244 H244 120.0 . . ?
C244 C245 C246 119.9(3) . . ?
C244 C245 H245 120.1 . . ?
C246 C245 H245 120.1 . . ?
C245 C246 C241 120.4(3) . . ?
C245 C246 H246 119.8 . . ?
C241 C246 H246 119.8 . . ?
P31 O31 Mn1 128.99(12) . . ?
P32 O32 Mn1 128.95(12) . . ?
O31 P31 C311 113.89(12) . . ?
O31 P31 C321 111.58(13) . . ?
C311 P31 C321 104.38(13) . . ?
O31 P31 C3 112.18(12) . . ?
C311 P31 C3 107.12(14) . . ?
C321 P31 C3 107.15(13) . . ?
O32 P32 C331 110.74(13) . . ?
O32 P32 C341 110.39(13) . . ?
C331 P32 C341 111.72(14) . . ?
O32 P32 C3 111.31(12) . . ?
C331 P32 C3 107.26(14) . . ?
C341 P32 C3 105.27(14) . . ?
P31 C3 P32 112.77(16) . . ?
P31 C3 H3A 109.0 . . ?
P32 C3 H3A 109.0 . . ?
P31 C3 H3B 109.0 . . ?
P32 C3 H3B 109.0 . . ?
H3A C3 H3B 107.8 . . ?
C316 C311 C312 119.7(3) . . ?
C316 C311 P31 122.4(2) . . ?
C312 C311 P31 117.4(2) . . ?
C313 C312 C311 120.2(3) . . ?
C313 C312 H312 119.9 . . ?
C311 C312 H312 119.9 . . ?
C314 C313 C312 119.9(3) . . ?
C314 C313 H313 120.0 . . ?
C312 C313 H313 120.0 . . ?
C315 C314 C313 120.2(3) . . ?
C315 C314 H314 119.9 . . ?
C313 C314 H314 119.9 . . ?
C314 C315 C316 120.4(3) . . ?
C314 C315 H315 119.8 . . ?
C316 C315 H315 119.8 . . ?
C311 C316 C315 119.5(3) . . ?
C311 C316 H316 120.2 . . ?
C315 C316 H316 120.2 . . ?
C326 C321 C322 120.2(3) . . ?
C326 C321 P31 118.7(2) . . ?
C322 C321 P31 121.1(2) . . ?
C323 C322 C321 119.7(3) . . ?
C323 C322 H322 120.2 . . ?
C321 C322 H322 120.2 . . ?
C324 C323 C322 119.8(3) . . ?
C324 C323 H323 120.1 . . ?
C322 C323 H323 120.1 . . ?
C325 C324 C323 120.5(3) . . ?
C325 C324 H324 119.7 . . ?
C323 C324 H324 119.7 . . ?
C324 C325 C326 119.9(3) . . ?
C324 C325 H325 120.1 . . ?
C326 C325 H325 120.1 . . ?
C321 C326 C325 119.9(3) . . ?
C321 C326 H326 120.1 . . ?
C325 C326 H326 120.1 . . ?
C336 C331 C332 119.4(3) . . ?
C336 C331 P32 117.1(2) . . ?
C332 C331 P32 123.3(3) . . ?
C333 C332 C331 119.8(3) . . ?
C333 C332 H332 120.1 . . ?
C331 C332 H332 120.1 . . ?
C332 C333 C334 120.5(3) . . ?
C332 C333 H333 119.8 . . ?
C334 C333 H333 119.8 . . ?
C335 C334 C333 120.3(3) . . ?
C335 C334 H334 119.9 . . ?
C333 C334 H334 119.9 . . ?
C334 C335 C336 119.7(3) . . ?
C334 C335 H335 120.2 . . ?
C336 C335 H335 120.2 . . ?
C331 C336 C335 120.4(3) . . ?
C331 C336 H336 119.8 . . ?
C335 C336 H336 119.8 . . ?
C346 C341 C342 119.0(3) . . ?
C346 C341 P32 123.3(3) . . ?
C342 C341 P32 117.6(2) . . ?
C343 C342 C341 120.2(3) . . ?
C343 C342 H342 119.9 . . ?
C341 C342 H342 119.9 . . ?
C344 C343 C342 120.6(3) . . ?
C344 C343 H343 119.7 . . ?
C342 C343 H343 119.7 . . ?
C343 C344 C345 119.5(3) . . ?
C343 C344 H344 120.3 . . ?
C345 C344 H344 120.3 . . ?
C346 C345 C344 120.6(3) . . ?
C346 C345 H345 119.7 . . ?
C344 C345 H345 119.7 . . ?
C345 C346 C341 120.1(3) . . ?
C345 C346 H346 119.9 . . ?
C341 C346 H346 119.9 . . ?
C1M O1M H1M 109.5 . . ?
O1M C1M H1M1 109.5 . . ?
O1M C1M H1M2 109.5 . . ?
H1M1 C1M H1M2 109.5 . . ?
O1M C1M H1M3 109.5 . . ?
H1M1 C1M H1M3 109.5 . . ?
H1M2 C1M H1M3 109.5 . . ?
C2M O2M H2M 109.5 . . ?
O2M C2M H2M1 109.5 . . ?
O2M C2M H2M2 109.5 . . ?
H2M1 C2M H2M2 109.5 . . ?
O2M C2M H2M3 109.5 . . ?
H2M1 C2M H2M3 109.5 . . ?
H2M2 C2M H2M3 109.5 . . ?
C3M O3M H3M 109.5 . . ?
O3M C3M H3M1 109.5 . . ?
O3M C3M H3M2 109.5 . . ?
H3M1 C3M H3M2 109.5 . . ?
O3M C3M H3M3 109.5 . . ?
H3M1 C3M H3M3 109.5 . . ?
H3M2 C3M H3M3 109.5 . . ?
C4M O4M H4M 109.5 . . ?
O4M C4M H4M1 109.5 . . ?
O4M C4M H4M2 109.5 . . ?
H4M1 C4M H4M2 109.5 . . ?
O4M C4M H4M3 109.5 . . ?
H4M1 C4M H4M3 109.5 . . ?
H4M2 C4M H4M3 109.5 . . ?

_refine_diff_density_max         1.128
_refine_diff_density_min         -0.626
_refine_diff_density_rms         0.080

