# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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-26
_database_code_depnum_ccdc_archive 'CCDC 1921523'
loop_
_audit_author_name
_audit_author_address
'Denis Samsonenko'
;Nikolaev Institute of Inorganic Chemistry SB RAS
Russia
;
_audit_update_record             
;
2019-06-07 deposited with the CCDC.	2019-10-11 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            'C56 H57 Cl I Mn N3 O4 P4'
_chemical_formula_weight         1177.21

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'
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'
I I -0.4742 1.8119 '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                   11.2811(7)
_cell_length_b                   17.8990(9)
_cell_length_c                   14.2259(8)
_cell_angle_alpha                90
_cell_angle_beta                 109.443(6)
_cell_angle_gamma                90
_cell_volume                     2708.7(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    130(2)
_cell_measurement_reflns_used    7455
_cell_measurement_theta_min      3.80
_cell_measurement_theta_max      28.70

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.443
_exptl_crystal_F_000             1202
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.07
_exptl_absorpt_coefficient_mu    1.029
_shelx_estimated_absorpt_T_min   0.684
_shelx_estimated_absorpt_T_max   0.931
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.98798
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?

_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            13160
_diffrn_reflns_av_unetI/netI     0.0335
_diffrn_reflns_av_R_equivalents  0.0160
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.619
_diffrn_reflns_theta_max         28.941
_diffrn_reflns_theta_full        25.500
_diffrn_measured_fraction_theta_max 0.824
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.824
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.823
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             9477
_reflns_number_gt                9090
_reflns_threshold_expression     >2σ(I)
_reflns_Friedel_coverage         0.939
_reflns_Friedel_fraction_max     0.823
_reflns_Friedel_fraction_full    0.993

_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 1.171.38.46 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (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          'Refined as a 2-component inversion twin.,Twin'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0348P)²+0.3900P] 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 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.462(11)
_chemical_absolute_configuration unk
_refine_ls_number_reflns         9477
_refine_ls_number_parameters     637
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0293
_refine_ls_R_factor_gt           0.0269
_refine_ls_wR_factor_ref         0.0642
_refine_ls_wR_factor_gt          0.0622
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.036
_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 0.55981(5) 0.57817(3) 0.30097(4) 0.01484(11) Uani 1 1 d . . . . .
Cl1 Cl 0.56624(9) 0.70844(5) 0.28526(7) 0.0250(2) Uani 1 1 d . . . . .
O11 O 0.7413(2) 0.53002(17) 0.35718(19) 0.0252(6) Uani 1 1 d . . . . .
O12 O 0.5655(2) 0.57190(14) 0.45552(18) 0.0179(5) Uani 1 1 d . . . . .
P11 P 0.84607(9) 0.51187(5) 0.45116(7) 0.01632(19) Uani 1 1 d . . . . .
P12 P 0.65129(8) 0.53623(5) 0.54863(6) 0.01447(18) Uani 1 1 d . . . . .
C101 C 0.9938(4) 0.5497(2) 0.4513(3) 0.0235(8) Uani 1 1 d . . . . .
C102 C 0.9971(4) 0.5787(3) 0.3619(3) 0.0340(10) Uani 1 1 d . . . . .
H102 H 0.922870 0.581117 0.305269 0.041 Uiso 1 1 calc R U . . .
C103 C 1.1116(6) 0.6043(3) 0.3565(5) 0.0520(16) Uani 1 1 d . . . . .
H103 H 1.114901 0.625768 0.296369 0.062 Uiso 1 1 calc R U . . .
C104 C 1.2185(5) 0.5985(3) 0.4368(5) 0.0514(16) Uani 1 1 d . . . . .
H104 H 1.296355 0.614400 0.431479 0.062 Uiso 1 1 calc R U . . .
C105 C 1.2149(4) 0.5700(3) 0.5259(4) 0.0454(13) Uani 1 1 d . . . . .
H105 H 1.290037 0.566505 0.581556 0.055 Uiso 1 1 calc R U . . .
C106 C 1.1026(4) 0.5465(2) 0.5341(4) 0.0320(10) Uani 1 1 d . . . . .
H106 H 1.099368 0.528325 0.595975 0.038 Uiso 1 1 calc R U . . .
C107 C 0.8665(3) 0.4122(2) 0.4642(3) 0.0173(7) Uani 1 1 d . . . . .
C108 C 0.9633(4) 0.3804(2) 0.5407(3) 0.0252(9) Uani 1 1 d . . . . .
H108 H 1.019006 0.411334 0.590180 0.030 Uiso 1 1 calc R U . . .
C109 C 0.9794(4) 0.3039(2) 0.5456(3) 0.0341(10) Uani 1 1 d . . . . .
H109 H 1.046452 0.282338 0.598003 0.041 Uiso 1 1 calc R U . . .
C110 C 0.8984(4) 0.2591(2) 0.4747(4) 0.0346(11) Uani 1 1 d . . . . .
H110 H 0.910386 0.206522 0.477589 0.041 Uiso 1 1 calc R U . . .
C111 C 0.8003(4) 0.2898(3) 0.3999(4) 0.0354(11) Uani 1 1 d . . . . .
H111 H 0.743356 0.258291 0.352086 0.043 Uiso 1 1 calc R U . . .
C112 C 0.7839(4) 0.3663(2) 0.3934(3) 0.0264(9) Uani 1 1 d . . . . .
H112 H 0.716437 0.387446 0.340902 0.032 Uiso 1 1 calc R U . . .
C113 C 0.6306(3) 0.5766(2) 0.6576(3) 0.0177(7) Uani 1 1 d . . . . .
C114 C 0.6995(4) 0.5531(2) 0.7528(3) 0.0274(9) Uani 1 1 d . . . . .
H114 H 0.758444 0.513574 0.761910 0.033 Uiso 1 1 calc R U . . .
C115 C 0.6825(4) 0.5872(2) 0.8353(3) 0.0311(10) Uani 1 1 d . . . . .
H115 H 0.730476 0.571383 0.900653 0.037 Uiso 1 1 calc R U . . .
C116 C 0.5968(4) 0.6436(3) 0.8222(3) 0.0349(10) Uani 1 1 d . . . . .
H116 H 0.584974 0.666765 0.878472 0.042 Uiso 1 1 calc R U . . .
C117 C 0.5275(4) 0.6668(3) 0.7276(4) 0.0373(11) Uani 1 1 d . . . . .
H117 H 0.467516 0.705725 0.719012 0.045 Uiso 1 1 calc R U . . .
C118 C 0.5444(4) 0.6341(2) 0.6448(3) 0.0259(9) Uani 1 1 d . . . . .
H118 H 0.497361 0.651004 0.579764 0.031 Uiso 1 1 calc R U . . .
C119 C 0.6222(3) 0.4374(2) 0.5490(2) 0.0175(6) Uani 1 1 d . . . . .
C120 C 0.7018(4) 0.3876(2) 0.6164(3) 0.0220(8) Uani 1 1 d . . . . .
H120 H 0.777750 0.404760 0.664135 0.026 Uiso 1 1 calc R U . . .
C121 C 0.6692(4) 0.3136(2) 0.6131(3) 0.0280(9) Uani 1 1 d . . . . .
H121 H 0.724023 0.279109 0.657614 0.034 Uiso 1 1 calc R U . . .
C122 C 0.5573(4) 0.2888(2) 0.5455(3) 0.0327(10) Uani 1 1 d . . . . .
H122 H 0.533839 0.237874 0.545844 0.039 Uiso 1 1 calc R U . . .
C123 C 0.4796(4) 0.3372(3) 0.4780(4) 0.0360(11) Uani 1 1 d . . . . .
H123 H 0.403719 0.319640 0.430523 0.043 Uiso 1 1 calc R U . . .
C124 C 0.5122(4) 0.4117(2) 0.4792(3) 0.0293(9) Uani 1 1 d . . . . .
H124 H 0.459116 0.445326 0.432101 0.035 Uiso 1 1 calc R U . . .
C125 C 0.8203(3) 0.54858(19) 0.5644(3) 0.0145(7) Uani 1 1 d . . . . .
H125 H 0.869481 0.516436 0.621584 0.017 Uiso 1 1 calc R U . . .
N1 N 0.8696(3) 0.62437(17) 0.5853(2) 0.0186(6) Uani 1 1 d . . . . .
C126 C 0.7966(4) 0.6832(2) 0.5215(3) 0.0251(8) Uani 1 1 d . . . . .
H12A H 0.845900 0.729426 0.533270 0.038 Uiso 1 1 calc R U . . .
H12B H 0.718992 0.691425 0.536691 0.038 Uiso 1 1 calc R U . . .
H12C H 0.775604 0.668384 0.451522 0.038 Uiso 1 1 calc R U . . .
C127 C 0.9174(4) 0.6464(3) 0.6899(3) 0.0290(9) Uani 1 1 d . . . . .
H12D H 0.975109 0.688683 0.697886 0.043 Uiso 1 1 calc R U . . .
H12E H 0.962093 0.604278 0.730255 0.043 Uiso 1 1 calc R U . . .
H12F H 0.847007 0.661082 0.711746 0.043 Uiso 1 1 calc R U . . .
O21 O 0.5510(2) 0.54045(15) 0.15389(18) 0.0195(5) Uani 1 1 d . . . . .
O22 O 0.3711(2) 0.54074(14) 0.26150(18) 0.0182(5) Uani 1 1 d . . . . .
P21 P 0.45057(8) 0.52347(5) 0.05658(6) 0.01555(18) Uani 1 1 d . . . . .
P22 P 0.26392(8) 0.52277(5) 0.16783(6) 0.01527(18) Uani 1 1 d . . . . .
C201 C 0.5032(3) 0.4636(2) -0.0231(3) 0.0192(8) Uani 1 1 d . . . . .
C202 C 0.4173(4) 0.4294(3) -0.1062(3) 0.0291(9) Uani 1 1 d . . . . .
H202 H 0.329600 0.433991 -0.118018 0.035 Uiso 1 1 calc R U . . .
C203 C 0.4593(5) 0.3892(3) -0.1708(3) 0.0346(10) Uani 1 1 d . . . . .
H203 H 0.400836 0.366517 -0.227838 0.042 Uiso 1 1 calc R U . . .
C204 C 0.5866(5) 0.3817(2) -0.1530(3) 0.0348(10) Uani 1 1 d . . . . .
H204 H 0.615461 0.353950 -0.198066 0.042 Uiso 1 1 calc R U . . .
C205 C 0.6719(4) 0.4142(2) -0.0708(3) 0.0306(10) Uani 1 1 d . . . . .
H205 H 0.759346 0.408282 -0.058966 0.037 Uiso 1 1 calc R U . . .
C206 C 0.6312(3) 0.4557(2) -0.0044(3) 0.0241(9) Uani 1 1 d . . . . .
H206 H 0.690108 0.478128 0.052677 0.029 Uiso 1 1 calc R U . . .
C207 C 0.3929(3) 0.6074(2) -0.0142(3) 0.0187(8) Uani 1 1 d . . . . .
C208 C 0.4500(4) 0.6747(2) 0.0252(3) 0.0262(9) Uani 1 1 d . . . . .
H208 H 0.513727 0.676015 0.088771 0.031 Uiso 1 1 calc R U . . .
C209 C 0.4128(5) 0.7395(2) -0.0296(3) 0.0361(11) Uani 1 1 d . . . . .
H209 H 0.451987 0.785482 -0.003305 0.043 Uiso 1 1 calc R U . . .
C210 C 0.3199(4) 0.7385(3) -0.1216(4) 0.0361(11) Uani 1 1 d . . . . .
H210 H 0.294450 0.783522 -0.158022 0.043 Uiso 1 1 calc R U . . .
C211 C 0.2639(4) 0.6712(3) -0.1605(4) 0.0466(13) Uani 1 1 d . . . . .
H211 H 0.200500 0.670081 -0.224287 0.056 Uiso 1 1 calc R U . . .
C212 C 0.2996(4) 0.6059(3) -0.1072(4) 0.0367(11) Uani 1 1 d . . . . .
H212 H 0.260657 0.559933 -0.133942 0.044 Uiso 1 1 calc R U . . .
C213 C 0.1548(3) 0.4617(2) 0.1975(3) 0.0209(8) Uani 1 1 d . . . . .
C214 C 0.0426(4) 0.4385(3) 0.1272(3) 0.0377(10) Uani 1 1 d . . . . .
H214 H 0.019232 0.456012 0.060487 0.045 Uiso 1 1 calc R U . . .
C215 C -0.0348(4) 0.3897(3) 0.1551(4) 0.0466(13) Uani 1 1 d . . . . .
H215 H -0.111489 0.373636 0.107174 0.056 Uiso 1 1 calc R U . . .
C216 C -0.0017(4) 0.3643(3) 0.2518(4) 0.0360(11) Uani 1 1 d . . . . .
H216 H -0.054714 0.330074 0.269904 0.043 Uiso 1 1 calc R U . . .
C217 C 0.1081(4) 0.3882(3) 0.3222(4) 0.0352(11) Uani 1 1 d . . . . .
H217 H 0.129919 0.371643 0.389307 0.042 Uiso 1 1 calc R U . . .
C218 C 0.1862(3) 0.4364(3) 0.2948(3) 0.0262(8) Uani 1 1 d . . . . .
H218 H 0.262563 0.452381 0.343158 0.031 Uiso 1 1 calc R U . . .
C219 C 0.1832(3) 0.6064(2) 0.1099(3) 0.0176(7) Uani 1 1 d . . . . .
C220 C 0.0852(4) 0.6047(3) 0.0185(3) 0.0319(10) Uani 1 1 d . . . . .
H220 H 0.061824 0.558936 -0.016656 0.038 Uiso 1 1 calc R U . . .
C221 C 0.0226(4) 0.6702(3) -0.0206(3) 0.0395(11) Uani 1 1 d . . . . .
H221 H -0.043044 0.669592 -0.083258 0.047 Uiso 1 1 calc R U . . .
C222 C 0.0555(4) 0.7361(3) 0.0313(3) 0.0326(10) Uani 1 1 d . . . . .
H222 H 0.010735 0.780623 0.005352 0.039 Uiso 1 1 calc R U . . .
C223 C 0.1526(4) 0.7380(2) 0.1204(3) 0.0282(9) Uani 1 1 d . . . . .
H223 H 0.175098 0.783879 0.155508 0.034 Uiso 1 1 calc R U . . .
C224 C 0.2182(3) 0.6733(2) 0.1595(3) 0.0230(8) Uani 1 1 d . . . . .
H224 H 0.286927 0.675021 0.220182 0.028 Uiso 1 1 calc R U . . .
C225 C 0.3186(3) 0.4725(2) 0.0757(3) 0.0160(7) Uani 1 1 d . . . . .
H225 H 0.247787 0.472374 0.010838 0.019 Uiso 1 1 calc R U . . .
N2 N 0.3570(3) 0.39529(18) 0.1004(2) 0.0201(7) Uani 1 1 d . . . . .
C226 C 0.2630(4) 0.3373(2) 0.0673(4) 0.0357(11) Uani 1 1 d . . . . .
H22A H 0.302573 0.291239 0.055203 0.054 Uiso 1 1 calc R U . . .
H22B H 0.198068 0.353100 0.005479 0.054 Uiso 1 1 calc R U . . .
H22C H 0.224565 0.328318 0.118729 0.054 Uiso 1 1 calc R U . . .
C227 C 0.4488(4) 0.3792(2) 0.1972(3) 0.0266(9) Uani 1 1 d . . . . .
H22D H 0.488904 0.331026 0.194738 0.040 Uiso 1 1 calc R U . . .
H22E H 0.406703 0.377083 0.247327 0.040 Uiso 1 1 calc R U . . .
H22F H 0.512684 0.418614 0.214938 0.040 Uiso 1 1 calc R U . . .
I1 I 1.02990(2) 0.43905(2) 0.81973(2) 0.02880(7) Uani 1 1 d . . . . .
N1A N -0.1889(6) 0.6123(4) 0.0885(4) 0.0783(19) Uani 1 1 d . . . . .
C1A C -0.1891(5) 0.6672(4) 0.1278(4) 0.0496(14) Uani 1 1 d . . . . .
C2A C -0.1849(7) 0.7356(4) 0.1811(5) 0.0687(18) Uani 1 1 d . . . . .
H2A1 H -0.214845 0.726720 0.237340 0.103 Uiso 1 1 calc R U . . .
H2A2 H -0.238707 0.772836 0.136331 0.103 Uiso 1 1 calc R U . . .
H2A3 H -0.098207 0.754091 0.205985 0.103 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 Cl1 2.3460(11) . yes
Mn1 O11 2.118(3) . yes
Mn1 O12 2.181(2) . yes
Mn1 O21 2.169(2) . yes
Mn1 O22 2.121(2) . yes
O11 P11 1.496(3) . ?
O12 P12 1.499(3) . ?
P11 C101 1.798(4) . ?
P11 C107 1.801(4) . ?
P11 C125 1.850(3) . ?
P12 C113 1.795(3) . ?
P12 C119 1.800(4) . ?
P12 C125 1.858(3) . ?
C101 C102 1.387(6) . ?
C101 C106 1.391(6) . ?
C102 H102 0.9500 . ?
C102 C103 1.396(7) . ?
C103 H103 0.9500 . ?
C103 C104 1.361(8) . ?
C104 H104 0.9500 . ?
C104 C105 1.379(8) . ?
C105 H105 0.9500 . ?
C105 C106 1.377(6) . ?
C106 H106 0.9500 . ?
C107 C108 1.382(5) . ?
C107 C112 1.390(5) . ?
C108 H108 0.9500 . ?
C108 C109 1.379(6) . ?
C109 H109 0.9500 . ?
C109 C110 1.372(7) . ?
C110 H110 0.9500 . ?
C110 C111 1.369(7) . ?
C111 H111 0.9500 . ?
C111 C112 1.380(6) . ?
C112 H112 0.9500 . ?
C113 C114 1.384(5) . ?
C113 C118 1.386(5) . ?
C114 H114 0.9500 . ?
C114 C115 1.391(5) . ?
C115 H115 0.9500 . ?
C115 C116 1.366(7) . ?
C116 H116 0.9500 . ?
C116 C117 1.377(7) . ?
C117 H117 0.9500 . ?
C117 C118 1.383(6) . ?
C118 H118 0.9500 . ?
C119 C120 1.396(5) . ?
C119 C124 1.385(5) . ?
C120 H120 0.9500 . ?
C120 C121 1.371(6) . ?
C121 H121 0.9500 . ?
C121 C122 1.381(6) . ?
C122 H122 0.9500 . ?
C122 C123 1.372(7) . ?
C123 H123 0.9500 . ?
C123 C124 1.381(6) . ?
C124 H124 0.9500 . ?
C125 H125 1.0000 . ?
C125 N1 1.459(4) . ?
N1 C126 1.454(5) . ?
N1 C127 1.458(5) . ?
C126 H12A 0.9800 . ?
C126 H12B 0.9800 . ?
C126 H12C 0.9800 . ?
C127 H12D 0.9800 . ?
C127 H12E 0.9800 . ?
C127 H12F 0.9800 . ?
O21 P21 1.500(3) . ?
O22 P22 1.506(3) . ?
P21 C201 1.798(3) . ?
P21 C207 1.805(4) . ?
P21 C225 1.841(4) . ?
P22 C213 1.799(4) . ?
P22 C219 1.802(4) . ?
P22 C225 1.856(4) . ?
C201 C202 1.396(5) . ?
C201 C206 1.386(5) . ?
C202 H202 0.9500 . ?
C202 C203 1.370(6) . ?
C203 H203 0.9500 . ?
C203 C204 1.379(7) . ?
C204 H204 0.9500 . ?
C204 C205 1.372(6) . ?
C205 H205 0.9500 . ?
C205 C206 1.395(5) . ?
C206 H206 0.9500 . ?
C207 C208 1.392(6) . ?
C207 C212 1.390(6) . ?
C208 H208 0.9500 . ?
C208 C209 1.382(6) . ?
C209 H209 0.9500 . ?
C209 C210 1.378(7) . ?
C210 H210 0.9500 . ?
C210 C211 1.388(7) . ?
C211 H211 0.9500 . ?
C211 C212 1.379(6) . ?
C212 H212 0.9500 . ?
C213 C214 1.390(5) . ?
C213 C218 1.385(5) . ?
C214 H214 0.9500 . ?
C214 C215 1.383(6) . ?
C215 H215 0.9500 . ?
C215 C216 1.377(7) . ?
C216 H216 0.9500 . ?
C216 C217 1.377(7) . ?
C217 H217 0.9500 . ?
C217 C218 1.379(6) . ?
C218 H218 0.9500 . ?
C219 C220 1.399(5) . ?
C219 C224 1.379(5) . ?
C220 H220 0.9500 . ?
C220 C221 1.386(6) . ?
C221 H221 0.9500 . ?
C221 C222 1.376(7) . ?
C222 H222 0.9500 . ?
C222 C223 1.372(6) . ?
C223 H223 0.9500 . ?
C223 C224 1.387(6) . ?
C224 H224 0.9500 . ?
C225 H225 1.0000 . ?
C225 N2 1.456(5) . ?
N2 C226 1.446(5) . ?
N2 C227 1.450(5) . ?
C226 H22A 0.9800 . ?
C226 H22B 0.9800 . ?
C226 H22C 0.9800 . ?
C227 H22D 0.9800 . ?
C227 H22E 0.9800 . ?
C227 H22F 0.9800 . ?
N1A C1A 1.131(7) . ?
C1A C2A 1.433(8) . ?
C2A H2A1 0.9800 . ?
C2A H2A2 0.9800 . ?
C2A H2A3 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 Cl1 112.57(9) . . yes
O11 Mn1 O12 84.16(9) . . yes
O11 Mn1 O21 88.03(10) . . yes
O11 Mn1 O22 136.92(11) . . yes
O12 Mn1 Cl1 98.96(7) . . yes
O21 Mn1 Cl1 102.15(8) . . yes
O21 Mn1 O12 158.89(10) . . yes
O22 Mn1 Cl1 110.42(8) . . yes
O22 Mn1 O12 86.59(9) . . yes
O22 Mn1 O21 85.80(9) . . yes
P11 O11 Mn1 143.40(15) . . ?
P12 O12 Mn1 134.94(14) . . ?
O11 P11 C101 112.06(18) . . ?
O11 P11 C107 110.08(18) . . ?
O11 P11 C125 113.25(15) . . ?
C101 P11 C107 106.64(17) . . ?
C101 P11 C125 106.20(17) . . ?
C107 P11 C125 108.28(16) . . ?
O12 P12 C113 111.12(16) . . ?
O12 P12 C119 110.89(15) . . ?
O12 P12 C125 113.04(15) . . ?
C113 P12 C119 108.46(16) . . ?
C113 P12 C125 105.75(16) . . ?
C119 P12 C125 107.32(15) . . ?
C102 C101 P11 116.6(3) . . ?
C102 C101 C106 120.4(4) . . ?
C106 C101 P11 122.8(3) . . ?
C101 C102 H102 120.6 . . ?
C101 C102 C103 118.8(5) . . ?
C103 C102 H102 120.6 . . ?
C102 C103 H103 119.8 . . ?
C104 C103 C102 120.4(5) . . ?
C104 C103 H103 119.8 . . ?
C103 C104 H104 119.7 . . ?
C103 C104 C105 120.7(4) . . ?
C105 C104 H104 119.7 . . ?
C104 C105 H105 120.0 . . ?
C106 C105 C104 120.0(5) . . ?
C106 C105 H105 120.0 . . ?
C101 C106 H106 120.2 . . ?
C105 C106 C101 119.5(5) . . ?
C105 C106 H106 120.2 . . ?
C108 C107 P11 122.0(3) . . ?
C108 C107 C112 119.4(4) . . ?
C112 C107 P11 118.6(3) . . ?
C107 C108 H108 119.9 . . ?
C109 C108 C107 120.3(4) . . ?
C109 C108 H108 119.9 . . ?
C108 C109 H109 120.0 . . ?
C110 C109 C108 119.9(4) . . ?
C110 C109 H109 120.0 . . ?
C109 C110 H110 119.8 . . ?
C111 C110 C109 120.3(4) . . ?
C111 C110 H110 119.8 . . ?
C110 C111 H111 119.8 . . ?
C110 C111 C112 120.4(4) . . ?
C112 C111 H111 119.8 . . ?
C107 C112 H112 120.2 . . ?
C111 C112 C107 119.7(4) . . ?
C111 C112 H112 120.2 . . ?
C114 C113 P12 122.1(3) . . ?
C114 C113 C118 119.7(3) . . ?
C118 C113 P12 118.2(3) . . ?
C113 C114 H114 119.9 . . ?
C113 C114 C115 120.1(4) . . ?
C115 C114 H114 119.9 . . ?
C114 C115 H115 120.0 . . ?
C116 C115 C114 119.9(4) . . ?
C116 C115 H115 120.0 . . ?
C115 C116 H116 119.9 . . ?
C115 C116 C117 120.2(4) . . ?
C117 C116 H116 119.9 . . ?
C116 C117 H117 119.7 . . ?
C116 C117 C118 120.6(4) . . ?
C118 C117 H117 119.7 . . ?
C113 C118 H118 120.3 . . ?
C117 C118 C113 119.5(4) . . ?
C117 C118 H118 120.3 . . ?
C120 C119 P12 123.6(3) . . ?
C124 C119 P12 116.4(3) . . ?
C124 C119 C120 119.9(4) . . ?
C119 C120 H120 120.3 . . ?
C121 C120 C119 119.3(4) . . ?
C121 C120 H120 120.3 . . ?
C120 C121 H121 119.8 . . ?
C120 C121 C122 120.4(4) . . ?
C122 C121 H121 119.8 . . ?
C121 C122 H122 119.7 . . ?
C123 C122 C121 120.5(4) . . ?
C123 C122 H122 119.7 . . ?
C122 C123 H123 120.2 . . ?
C122 C123 C124 119.7(4) . . ?
C124 C123 H123 120.2 . . ?
C119 C124 H124 120.0 . . ?
C123 C124 C119 120.1(4) . . ?
C123 C124 H124 120.0 . . ?
P11 C125 P12 107.75(17) . . ?
P11 C125 H125 107.4 . . ?
P12 C125 H125 107.4 . . ?
N1 C125 P11 110.4(2) . . ?
N1 C125 P12 116.2(2) . . ?
N1 C125 H125 107.4 . . ?
C126 N1 C125 116.6(3) . . ?
C126 N1 C127 112.4(3) . . ?
C127 N1 C125 116.5(3) . . ?
N1 C126 H12A 109.5 . . ?
N1 C126 H12B 109.5 . . ?
N1 C126 H12C 109.5 . . ?
H12A C126 H12B 109.5 . . ?
H12A C126 H12C 109.5 . . ?
H12B C126 H12C 109.5 . . ?
N1 C127 H12D 109.5 . . ?
N1 C127 H12E 109.5 . . ?
N1 C127 H12F 109.5 . . ?
H12D C127 H12E 109.5 . . ?
H12D C127 H12F 109.5 . . ?
H12E C127 H12F 109.5 . . ?
P21 O21 Mn1 137.00(14) . . ?
P22 O22 Mn1 137.83(14) . . ?
O21 P21 C201 113.34(16) . . ?
O21 P21 C207 111.56(17) . . ?
O21 P21 C225 111.31(16) . . ?
C201 P21 C207 106.14(17) . . ?
C201 P21 C225 104.53(17) . . ?
C207 P21 C225 109.60(16) . . ?
O22 P22 C213 109.45(16) . . ?
O22 P22 C219 111.21(17) . . ?
O22 P22 C225 111.72(15) . . ?
C213 P22 C219 109.30(17) . . ?
C213 P22 C225 106.59(17) . . ?
C219 P22 C225 108.43(16) . . ?
C202 C201 P21 120.9(3) . . ?
C206 C201 P21 118.8(3) . . ?
C206 C201 C202 120.2(3) . . ?
C201 C202 H202 120.0 . . ?
C203 C202 C201 120.0(4) . . ?
C203 C202 H202 120.0 . . ?
C202 C203 H203 120.0 . . ?
C202 C203 C204 120.0(4) . . ?
C204 C203 H203 120.0 . . ?
C203 C204 H204 119.8 . . ?
C205 C204 C203 120.5(4) . . ?
C205 C204 H204 119.8 . . ?
C204 C205 H205 119.7 . . ?
C204 C205 C206 120.5(4) . . ?
C206 C205 H205 119.7 . . ?
C201 C206 C205 118.8(4) . . ?
C201 C206 H206 120.6 . . ?
C205 C206 H206 120.6 . . ?
C208 C207 P21 117.6(3) . . ?
C212 C207 P21 122.2(3) . . ?
C212 C207 C208 120.2(4) . . ?
C207 C208 H208 120.5 . . ?
C209 C208 C207 119.1(4) . . ?
C209 C208 H208 120.5 . . ?
C208 C209 H209 119.5 . . ?
C210 C209 C208 121.1(4) . . ?
C210 C209 H209 119.5 . . ?
C209 C210 H210 120.3 . . ?
C209 C210 C211 119.5(4) . . ?
C211 C210 H210 120.3 . . ?
C210 C211 H211 119.8 . . ?
C212 C211 C210 120.3(5) . . ?
C212 C211 H211 119.8 . . ?
C207 C212 H212 120.1 . . ?
C211 C212 C207 119.8(4) . . ?
C211 C212 H212 120.1 . . ?
C214 C213 P22 122.9(3) . . ?
C218 C213 P22 117.7(3) . . ?
C218 C213 C214 119.4(4) . . ?
C213 C214 H214 120.2 . . ?
C215 C214 C213 119.5(4) . . ?
C215 C214 H214 120.2 . . ?
C214 C215 H215 119.8 . . ?
C216 C215 C214 120.5(5) . . ?
C216 C215 H215 119.8 . . ?
C215 C216 H216 119.9 . . ?
C217 C216 C215 120.3(4) . . ?
C217 C216 H216 119.9 . . ?
C216 C217 H217 120.2 . . ?
C216 C217 C218 119.5(4) . . ?
C218 C217 H217 120.2 . . ?
C213 C218 H218 119.6 . . ?
C217 C218 C213 120.8(4) . . ?
C217 C218 H218 119.6 . . ?
C220 C219 P22 122.0(3) . . ?
C224 C219 P22 118.2(3) . . ?
C224 C219 C220 119.8(4) . . ?
C219 C220 H220 120.2 . . ?
C221 C220 C219 119.6(4) . . ?
C221 C220 H220 120.2 . . ?
C220 C221 H221 120.0 . . ?
C222 C221 C220 119.9(4) . . ?
C222 C221 H221 120.0 . . ?
C221 C222 H222 119.7 . . ?
C223 C222 C221 120.5(4) . . ?
C223 C222 H222 119.7 . . ?
C222 C223 H223 119.9 . . ?
C222 C223 C224 120.3(4) . . ?
C224 C223 H223 119.9 . . ?
C219 C224 C223 119.8(4) . . ?
C219 C224 H224 120.1 . . ?
C223 C224 H224 120.1 . . ?
P21 C225 P22 109.86(19) . . ?
P21 C225 H225 107.6 . . ?
P22 C225 H225 107.6 . . ?
N2 C225 P21 108.4(2) . . ?
N2 C225 P22 115.6(3) . . ?
N2 C225 H225 107.6 . . ?
C226 N2 C225 118.4(3) . . ?
C226 N2 C227 112.4(3) . . ?
C227 N2 C225 118.6(3) . . ?
N2 C226 H22A 109.5 . . ?
N2 C226 H22B 109.5 . . ?
N2 C226 H22C 109.5 . . ?
H22A C226 H22B 109.5 . . ?
H22A C226 H22C 109.5 . . ?
H22B C226 H22C 109.5 . . ?
N2 C227 H22D 109.5 . . ?
N2 C227 H22E 109.5 . . ?
N2 C227 H22F 109.5 . . ?
H22D C227 H22E 109.5 . . ?
H22D C227 H22F 109.5 . . ?
H22E C227 H22F 109.5 . . ?
N1A C1A C2A 177.6(7) . . ?
C1A C2A H2A1 109.5 . . ?
C1A C2A H2A2 109.5 . . ?
C1A C2A H2A3 109.5 . . ?
H2A1 C2A H2A2 109.5 . . ?
H2A1 C2A H2A3 109.5 . . ?
H2A2 C2A H2A3 109.5 . . ?

_refine_diff_density_max         0.530
_refine_diff_density_min         -0.558
_refine_diff_density_rms         0.060



_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: acetonitrile'
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# 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_md236
_database_code_depnum_ccdc_archive 'CCDC 1921851'
loop_
_audit_author_name
_audit_author_address
'Irina Bagryanskaya'
;Institute of Organic Chemistry, Novosibirsk 
Russia
;
_audit_update_record             
;
2019-06-10 deposited with the CCDC.	2019-10-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        
'Complex of manganese(II) bromide with [(dimethylamino)methylene] bis(diphenylphosphine oxide)'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C54 H54 Br2 Mn N2 O4 P4'
_chemical_formula_sum            'C54 H54 Br2 Mn N2 O4 P4'
_chemical_formula_weight         1133.63

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'
N N 0.0061 0.0033 '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                   14.1360(13)
_cell_length_b                   14.4046(10)
_cell_length_c                   14.9017(13)
_cell_angle_alpha                63.853(3)
_cell_angle_beta                 86.986(4)
_cell_angle_gamma                84.516(4)
_cell_volume                     2711.2(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9895
_cell_measurement_theta_min      2.75
_cell_measurement_theta_max      24.73

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.389
_exptl_crystal_F_000             1158
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    1.880
_shelx_estimated_absorpt_T_min   0.520
_shelx_estimated_absorpt_T_max   0.705
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7939
_exptl_absorpt_correction_T_max  0.9281
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            40988
_diffrn_reflns_av_unetI/netI     0.1384
_diffrn_reflns_av_R_equivalents  0.0578
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.632
_diffrn_reflns_theta_max         25.026
_diffrn_reflns_theta_full        25.026
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             9502
_reflns_number_gt                5727
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0628P)²+13.1553P] 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         9502
_refine_ls_number_parameters     607
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1104
_refine_ls_R_factor_gt           0.0777
_refine_ls_wR_factor_ref         0.2378
_refine_ls_wR_factor_gt          0.2297
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_restrained_S_all      1.056
_refine_ls_shift/su_max          0.015
_refine_ls_shift/su_mean         0.001

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
Br1 Br 0.11996(8) 0.20685(8) 0.42716(8) 0.0633(3) Uani 1 1 d . . . . .
Mn1 Mn 0.23551(8) 0.25025(8) 0.28208(9) 0.0313(3) Uani 1 1 d . . . . .
P4 P 0.37163(15) 0.44026(15) 0.26975(15) 0.0316(5) Uani 1 1 d . . . . .
P1 P 0.18600(14) 0.51202(14) 0.15771(14) 0.0292(5) Uani 1 1 d . . . . .
P2 P 0.20761(16) 0.11484(15) 0.14686(15) 0.0346(5) Uani 1 1 d . . . . .
P3 P 0.34136(15) 0.01395(15) 0.32138(15) 0.0324(5) Uani 1 1 d . . . . .
Br1S Br 0.33647(9) -0.19694(8) 0.14492(9) 0.0707(4) Uani 1 1 d . . . . .
O1 O 0.1759(4) 0.4013(4) 0.1810(4) 0.0346(12) Uani 1 1 d . . . . .
C56 C 0.3394(5) 0.4693(5) 0.3746(5) 0.0269(16) Uani 1 1 d . . . . .
O3 O 0.1917(4) 0.2019(4) 0.1773(4) 0.0452(15) Uani 1 1 d . . . . .
O4 O 0.3287(4) 0.1114(4) 0.3346(4) 0.0385(13) Uani 1 1 d . . . . .
C1 C 0.1383(5) 0.5961(6) 0.0359(6) 0.0360(19) Uani 1 1 d . . . . .
C2 C 0.1132(7) 0.5505(8) -0.0230(6) 0.051(2) Uani 1 1 d . . . . .
H5 H 0.1225 0.4790 -0.0002 0.061 Uiso 1 1 calc R U . . .
C3 C 0.0738(8) 0.6127(10) -0.1172(8) 0.072(3) Uani 1 1 d . . . . .
H4 H 0.0549 0.5823 -0.1562 0.086 Uiso 1 1 calc R U . . .
C4 C 0.0630(8) 0.7186(11) -0.1520(9) 0.080(4) Uani 1 1 d . . . . .
H3 H 0.0379 0.7600 -0.2150 0.096 Uiso 1 1 calc R U . . .
C5 C 0.0888(9) 0.7626(9) -0.0946(8) 0.080(4) Uani 1 1 d . . . . .
H2 H 0.0817 0.8344 -0.1189 0.096 Uiso 1 1 calc R U . . .
C6 C 0.1257(8) 0.7027(7) 0.0001(7) 0.062(3) Uani 1 1 d . . . . .
H1 H 0.1418 0.7341 0.0392 0.075 Uiso 1 1 calc R U . . .
C7 C 0.1201(6) 0.5498(6) 0.2441(5) 0.0351(19) Uani 1 1 d . . . . .
C8 C 0.0486(6) 0.4855(6) 0.3014(6) 0.041(2) Uani 1 1 d . . . . .
H10 H 0.0388 0.4252 0.2961 0.050 Uiso 1 1 calc R U . . .
C9 C -0.0059(7) 0.5150(9) 0.3651(7) 0.064(3) Uani 1 1 d . . . . .
H9 H -0.0538 0.4749 0.4038 0.076 Uiso 1 1 calc R U . . .
C10 C 0.0116(10) 0.6051(9) 0.3708(8) 0.073(3) Uani 1 1 d . . . . .
H8 H -0.0246 0.6227 0.4158 0.088 Uiso 1 1 calc R U . . .
C11 C 0.0757(8) 0.6669(8) 0.3171(8) 0.061(3) Uani 1 1 d . . . . .
H7 H 0.0814 0.7284 0.3217 0.073 Uiso 1 1 calc R U . . .
C12 C 0.1375(8) 0.6402(6) 0.2506(7) 0.055(3) Uani 1 1 d . . . . .
H6 H 0.1861 0.6808 0.2143 0.066 Uiso 1 1 calc R U . . .
C13 C 0.3121(5) 0.5394(5) 0.1556(5) 0.0288(17) Uani 1 1 d . . . . .
H13A H 0.3120 0.6063 0.1580 0.035 Uiso 1 1 calc R U . . .
C14 C 0.3851(8) 0.5424(8) 0.3887(8) 0.065(3) Uani 1 1 d . . . . .
H15 H 0.4285 0.5826 0.3419 0.078 Uiso 1 1 calc R U . . .
C15 C 0.3633(10) 0.5535(11) 0.4769(10) 0.087(4) Uani 1 1 d . . . . .
H11 H 0.3951 0.5994 0.4905 0.105 Uiso 1 1 calc R U . . .
C16 C 0.2968(12) 0.4983(12) 0.5422(9) 0.095(5) Uani 1 1 d . . . . .
H12 H 0.2843 0.5065 0.6003 0.114 Uiso 1 1 calc R U . . .
C17 C 0.2464(10) 0.4292(10) 0.5245(7) 0.085(4) Uani 1 1 d . . . . .
H13 H 0.1974 0.3953 0.5669 0.102 Uiso 1 1 calc R U . . .
C18 C 0.2727(7) 0.4136(8) 0.4407(7) 0.059(3) Uani 1 1 d . . . . .
H14 H 0.2443 0.3640 0.4296 0.071 Uiso 1 1 calc R U . . .
C19 C 0.4969(6) 0.4545(7) 0.2461(7) 0.044(2) Uani 1 1 d . . . . .
C20 C 0.5570(8) 0.3651(10) 0.2812(9) 0.076(3) Uani 1 1 d . . . . .
H20A H 0.5335 0.3001 0.3127 0.092 Uiso 1 1 calc R U . . .
C21 C 0.6575(10) 0.3761(15) 0.2672(12) 0.102(5) Uani 1 1 d . . . . .
H18 H 0.7001 0.3174 0.2887 0.122 Uiso 1 1 calc R U . . .
C22 C 0.6901(9) 0.4715(18) 0.2228(12) 0.108(6) Uani 1 1 d . . . . .
H22A H 0.7553 0.4775 0.2148 0.130 Uiso 1 1 calc R U . . .
C23 C 0.6303(9) 0.5581(13) 0.1898(9) 0.083(4) Uani 1 1 d . . . . .
H17 H 0.6548 0.6227 0.1600 0.100 Uiso 1 1 calc R U . . .
C24 C 0.5322(7) 0.5523(9) 0.1998(7) 0.059(3) Uani 1 1 d . . . . .
H16 H 0.4911 0.6123 0.1760 0.071 Uiso 1 1 calc R U . . .
N1 N 0.3666(5) 0.5474(5) 0.0671(5) 0.0351(15) Uani 1 1 d . . . . .
C26 C 0.3695(7) 0.4600(7) 0.0430(7) 0.049(2) Uani 1 1 d . . . . .
H22 H 0.3093 0.4589 0.0168 0.073 Uiso 1 1 calc R U . . .
H23 H 0.3826 0.3968 0.1024 0.073 Uiso 1 1 calc R U . . .
H24 H 0.4185 0.4666 -0.0060 0.073 Uiso 1 1 calc R U . . .
C27 C 0.3646(7) 0.6475(7) -0.0178(7) 0.056(2) Uani 1 1 d . . . . .
H27 H 0.4192 0.6501 -0.0597 0.084 Uiso 1 1 calc R U . . .
H26 H 0.3653 0.7004 0.0047 0.084 Uiso 1 1 calc R U . . .
H25 H 0.3079 0.6587 -0.0551 0.084 Uiso 1 1 calc R U . . .
C28 C 0.3239(5) 0.0405(5) 0.1893(5) 0.0303(17) Uani 1 1 d . . . . .
H40 H 0.3215 -0.0264 0.1874 0.036 Uiso 1 1 calc R U . . .
C29 C 0.2620(6) -0.0799(6) 0.4036(6) 0.039(2) Uani 1 1 d . . . . .
C30 C 0.2505(7) -0.1702(7) 0.3927(8) 0.055(3) Uani 1 1 d . . . . .
H32 H 0.2813 -0.1837 0.3425 0.066 Uiso 1 1 calc R U . . .
C31 C 0.1891(8) -0.2391(8) 0.4631(8) 0.062(3) Uani 1 1 d . . . . .
H31 H 0.1783 -0.2997 0.4589 0.075 Uiso 1 1 calc R U . . .
C32 C 0.1463(7) -0.2198(8) 0.5352(10) 0.068(3) Uani 1 1 d . . . . .
H30 H 0.1084 -0.2688 0.5815 0.082 Uiso 1 1 calc R U . . .
C33 C 0.1558(8) -0.1314(8) 0.5438(7) 0.061(3) Uani 1 1 d . . . . .
H29 H 0.1233 -0.1185 0.5936 0.073 Uiso 1 1 calc R U . . .
C34 C 0.2145(6) -0.0613(6) 0.4770(6) 0.044(2) Uani 1 1 d . . . . .
H28 H 0.2221 -0.0003 0.4819 0.053 Uiso 1 1 calc R U . . .
C35 C 0.4600(7) -0.0465(8) 0.3525(7) 0.051(2) Uani 1 1 d . . . . .
C36 C 0.4872(8) -0.1420(9) 0.3520(11) 0.093(4) Uani 1 1 d . . . . .
H33 H 0.4437 -0.1756 0.3345 0.111 Uiso 1 1 calc R U . . .
C37 C 0.5786(12) -0.1867(13) 0.3777(14) 0.123(6) Uani 1 1 d . . . . .
H37A H 0.5973 -0.2497 0.3762 0.147 Uiso 1 1 calc R U . . .
C38 C 0.5227(8) 0.0029(12) 0.3775(10) 0.092(4) Uani 1 1 d . . . . .
H38A H 0.5051 0.0667 0.3777 0.110 Uiso 1 1 calc R U . . .
N2 N 0.3989(5) 0.0930(5) 0.1228(5) 0.0441(18) Uani 1 1 d . . . . .
C40 C 0.4177(8) 0.1939(8) 0.1098(8) 0.064(3) Uani 1 1 d . . . . .
H35 H 0.4569 0.1875 0.1632 0.095 Uiso 1 1 calc R U . . .
H36 H 0.3588 0.2329 0.1103 0.095 Uiso 1 1 calc R U . . .
H37 H 0.4500 0.2292 0.0471 0.095 Uiso 1 1 calc R U . . .
C41 C 0.4780(8) 0.0342(9) 0.1036(9) 0.082(4) Uani 1 1 d . . . . .
H41A H 0.4589 -0.0321 0.1141 0.123 Uiso 1 1 calc R U . . .
H41B H 0.4993 0.0710 0.0357 0.123 Uiso 1 1 calc R U . . .
H41C H 0.5287 0.0243 0.1481 0.123 Uiso 1 1 calc R U . . .
C42 C 0.1135(6) 0.0309(5) 0.1922(6) 0.0334(19) Uani 1 1 d . . . . .
C43 C 0.0624(7) 0.0268(7) 0.2785(7) 0.049(2) Uani 1 1 d . . . . .
H45 H 0.0802 0.0646 0.3110 0.059 Uiso 1 1 calc R U . . .
C44 C -0.0113(7) -0.0314(7) 0.3126(8) 0.056(3) Uani 1 1 d . . . . .
H41 H -0.0423 -0.0364 0.3709 0.067 Uiso 1 1 calc R U . . .
C45 C -0.0426(7) -0.0844(8) 0.2638(10) 0.074(3) Uani 1 1 d . . . . .
H42 H -0.0945 -0.1239 0.2892 0.088 Uiso 1 1 calc R U . . .
C46 C 0.0014(8) -0.0795(8) 0.1788(10) 0.078(4) Uani 1 1 d . . . . .
H43 H -0.0213 -0.1129 0.1443 0.094 Uiso 1 1 calc R U . . .
C47 C 0.0836(7) -0.0218(7) 0.1434(7) 0.053(2) Uani 1 1 d . . . . .
H44 H 0.1165 -0.0201 0.0871 0.064 Uiso 1 1 calc R U . . .
C48 C 0.2070(6) 0.1645(7) 0.0136(6) 0.044(2) Uani 1 1 d . . . . .
C49 C 0.1551(8) 0.2565(8) -0.0397(7) 0.067(3) Uani 1 1 d . . . . .
H50 H 0.1240 0.2930 -0.0070 0.081 Uiso 1 1 calc R U . . .
C50 C 0.1491(10) 0.2953(10) -0.1426(10) 0.088(4) Uani 1 1 d . . . . .
H49 H 0.1126 0.3569 -0.1791 0.106 Uiso 1 1 calc R U . . .
C51 C 0.1964(13) 0.2431(15) -0.1897(9) 0.107(6) Uani 1 1 d . . . . .
H48 H 0.1925 0.2702 -0.2589 0.129 Uiso 1 1 calc R U . . .
C52 C 0.2499(11) 0.1515(14) -0.1387(9) 0.101(5) Uani 1 1 d . . . . .
H47 H 0.2824 0.1173 -0.1729 0.121 Uiso 1 1 calc R U . . .
C53 C 0.2549(9) 0.1108(9) -0.0363(8) 0.075(3) Uani 1 1 d . . . . .
H46 H 0.2898 0.0479 -0.0003 0.090 Uiso 1 1 calc R U . . .
O2 O 0.3476(4) 0.3326(4) 0.2933(4) 0.0432(14) Uani 1 1 d . . . . .
C55 C 0.6399(12) -0.1391(18) 0.4046(13) 0.132(7) Uani 1 1 d . . . . .
H55A H 0.7006 -0.1705 0.4248 0.158 Uiso 1 1 calc R U . . .
C54 C 0.6139(11) -0.0435(19) 0.4028(14) 0.147(8) Uani 1 1 d . . . . .
H54A H 0.6584 -0.0098 0.4188 0.177 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
Br1 Mn1 2.5230(15) . ?
Mn1 O3 2.109(5) . ?
Mn1 O2 2.123(5) . ?
Mn1 O4 2.139(5) . ?
Mn1 O1 2.146(5) . ?
P4 O2 1.501(5) . ?
P4 C19 1.800(9) . ?
P4 C56 1.813(7) . ?
P4 C13 1.850(8) . ?
P1 O1 1.495(5) . ?
P1 C7 1.793(8) . ?
P1 C1 1.803(8) . ?
P1 C13 1.858(8) . ?
P2 O3 1.506(6) . ?
P2 C42 1.784(8) . ?
P2 C48 1.790(8) . ?
P2 C28 1.851(8) . ?
P3 O4 1.494(5) . ?
P3 C35 1.799(9) . ?
P3 C29 1.809(9) . ?
P3 C28 1.858(7) . ?
C56 C18 1.362(12) . ?
C56 C14 1.382(12) . ?
C1 C2 1.382(12) . ?
C1 C6 1.382(12) . ?
C2 C3 1.401(13) . ?
C2 H5 0.9300 . ?
C3 C4 1.374(16) . ?
C3 H4 0.9300 . ?
C4 C5 1.349(17) . ?
C4 H3 0.9300 . ?
C5 C6 1.388(14) . ?
C5 H2 0.9300 . ?
C6 H1 0.9300 . ?
C7 C12 1.394(11) . ?
C7 C8 1.414(11) . ?
C8 C9 1.375(13) . ?
C8 H10 0.9300 . ?
C9 C10 1.383(15) . ?
C9 H9 0.9300 . ?
C10 C11 1.306(15) . ?
C10 H8 0.9300 . ?
C11 C12 1.439(14) . ?
C11 H7 0.9300 . ?
C12 H6 0.9300 . ?
C13 N1 1.457(9) . ?
C13 H13A 0.9800 . ?
C14 C15 1.408(14) . ?
C14 H15 0.9300 . ?
C15 C16 1.351(19) . ?
C15 H11 0.9300 . ?
C16 C17 1.398(19) . ?
C16 H12 0.9300 . ?
C17 C18 1.390(14) . ?
C17 H13 0.9300 . ?
C18 H14 0.9300 . ?
C19 C20 1.378(13) . ?
C19 C24 1.397(13) . ?
C20 C21 1.438(18) . ?
C20 H20A 0.9300 . ?
C21 C22 1.35(2) . ?
C21 H18 0.9300 . ?
C22 C23 1.35(2) . ?
C22 H22A 0.9300 . ?
C23 C24 1.393(14) . ?
C23 H17 0.9300 . ?
C24 H16 0.9300 . ?
N1 C27 1.438(11) . ?
N1 C26 1.450(10) . ?
C26 H22 0.9600 . ?
C26 H23 0.9600 . ?
C26 H24 0.9600 . ?
C27 H27 0.9600 . ?
C27 H26 0.9600 . ?
C27 H25 0.9600 . ?
C28 N2 1.435(10) . ?
C28 H40 0.9800 . ?
C29 C34 1.366(12) . ?
C29 C30 1.404(12) . ?
C30 C31 1.411(14) . ?
C30 H32 0.9300 . ?
C31 C32 1.326(15) . ?
C31 H31 0.9300 . ?
C32 C33 1.355(14) . ?
C32 H30 0.9300 . ?
C33 C34 1.373(13) . ?
C33 H29 0.9300 . ?
C34 H28 0.9300 . ?
C35 C38 1.349(14) . ?
C35 C36 1.395(14) . ?
C36 C37 1.381(18) . ?
C36 H33 0.9300 . ?
C37 C55 1.33(2) . ?
C37 H37A 0.9300 . ?
C38 C54 1.384(19) . ?
C38 H38A 0.9300 . ?
N2 C40 1.429(11) . ?
N2 C41 1.432(12) . ?
C40 H35 0.9600 . ?
C40 H36 0.9600 . ?
C40 H37 0.9600 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 C47 1.365(11) . ?
C42 C43 1.422(12) . ?
C43 C44 1.335(13) . ?
C43 H45 0.9300 . ?
C44 C45 1.377(16) . ?
C44 H41 0.9300 . ?
C45 C46 1.357(16) . ?
C45 H42 0.9300 . ?
C46 C47 1.433(14) . ?
C46 H43 0.9300 . ?
C47 H44 0.9300 . ?
C48 C49 1.368(13) . ?
C48 C53 1.402(14) . ?
C49 C50 1.386(16) . ?
C49 H50 0.9300 . ?
C50 C51 1.35(2) . ?
C50 H49 0.9300 . ?
C51 C52 1.37(2) . ?
C51 H48 0.9300 . ?
C52 C53 1.377(15) . ?
C52 H47 0.9300 . ?
C53 H46 0.9300 . ?
C55 C54 1.38(2) . ?
C55 H55A 0.9300 . ?
C54 H54A 0.9300 . ?

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
O3 Mn1 O2 136.5(2) . . ?
O3 Mn1 O4 85.0(2) . . ?
O2 Mn1 O4 89.6(2) . . ?
O3 Mn1 O1 85.33(19) . . ?
O2 Mn1 O1 84.11(19) . . ?
O4 Mn1 O1 158.3(2) . . ?
O3 Mn1 Br1 111.54(18) . . ?
O2 Mn1 Br1 111.90(17) . . ?
O4 Mn1 Br1 100.85(16) . . ?
O1 Mn1 Br1 100.73(15) . . ?
O2 P4 C19 111.7(4) . . ?
O2 P4 C56 110.0(3) . . ?
C19 P4 C56 107.4(4) . . ?
O2 P4 C13 112.2(3) . . ?
C19 P4 C13 105.5(4) . . ?
C56 P4 C13 109.7(3) . . ?
O1 P1 C7 111.9(3) . . ?
O1 P1 C1 109.9(3) . . ?
C7 P1 C1 106.2(4) . . ?
O1 P1 C13 112.3(3) . . ?
C7 P1 C13 109.1(3) . . ?
C1 P1 C13 107.1(3) . . ?
O3 P2 C42 110.8(4) . . ?
O3 P2 C48 110.6(4) . . ?
C42 P2 C48 105.9(4) . . ?
O3 P2 C28 111.9(3) . . ?
C42 P2 C28 110.6(3) . . ?
C48 P2 C28 106.8(4) . . ?
O4 P3 C35 111.1(4) . . ?
O4 P3 C29 111.0(4) . . ?
C35 P3 C29 106.5(4) . . ?
O4 P3 C28 111.4(3) . . ?
C35 P3 C28 106.0(4) . . ?
C29 P3 C28 110.6(4) . . ?
P1 O1 Mn1 138.1(3) . . ?
C18 C56 C14 121.6(8) . . ?
C18 C56 P4 118.0(6) . . ?
C14 C56 P4 120.4(6) . . ?
P2 O3 Mn1 142.0(3) . . ?
P3 O4 Mn1 137.7(3) . . ?
C2 C1 C6 119.4(8) . . ?
C2 C1 P1 117.8(6) . . ?
C6 C1 P1 122.8(7) . . ?
C1 C2 C3 119.7(9) . . ?
C1 C2 H5 120.2 . . ?
C3 C2 H5 120.2 . . ?
C4 C3 C2 120.0(10) . . ?
C4 C3 H4 120.0 . . ?
C2 C3 H4 120.0 . . ?
C5 C4 C3 120.0(11) . . ?
C5 C4 H3 120.0 . . ?
C3 C4 H3 120.0 . . ?
C4 C5 C6 121.2(11) . . ?
C4 C5 H2 119.4 . . ?
C6 C5 H2 119.4 . . ?
C1 C6 C5 119.7(10) . . ?
C1 C6 H1 120.1 . . ?
C5 C6 H1 120.1 . . ?
C12 C7 C8 122.7(8) . . ?
C12 C7 P1 120.7(7) . . ?
C8 C7 P1 116.6(6) . . ?
C9 C8 C7 117.9(9) . . ?
C9 C8 H10 121.0 . . ?
C7 C8 H10 121.0 . . ?
C8 C9 C10 119.0(10) . . ?
C8 C9 H9 120.5 . . ?
C10 C9 H9 120.5 . . ?
C11 C10 C9 124.2(11) . . ?
C11 C10 H8 117.9 . . ?
C9 C10 H8 117.9 . . ?
C10 C11 C12 120.2(10) . . ?
C10 C11 H7 119.9 . . ?
C12 C11 H7 119.9 . . ?
C7 C12 C11 115.9(9) . . ?
C7 C12 H6 122.1 . . ?
C11 C12 H6 122.1 . . ?
N1 C13 P4 110.1(5) . . ?
N1 C13 P1 115.3(5) . . ?
P4 C13 P1 109.4(4) . . ?
N1 C13 H13A 107.2 . . ?
P4 C13 H13A 107.2 . . ?
P1 C13 H13A 107.2 . . ?
C56 C14 C15 117.2(10) . . ?
C56 C14 H15 121.4 . . ?
C15 C14 H15 121.4 . . ?
C16 C15 C14 120.9(12) . . ?
C16 C15 H11 119.6 . . ?
C14 C15 H11 119.6 . . ?
C15 C16 C17 121.7(11) . . ?
C15 C16 H12 119.2 . . ?
C17 C16 H12 119.2 . . ?
C18 C17 C16 117.0(12) . . ?
C18 C17 H13 121.5 . . ?
C16 C17 H13 121.5 . . ?
C56 C18 C17 121.3(11) . . ?
C56 C18 H14 119.3 . . ?
C17 C18 H14 119.3 . . ?
C20 C19 C24 121.2(10) . . ?
C20 C19 P4 117.2(8) . . ?
C24 C19 P4 121.4(7) . . ?
C19 C20 C21 117.6(13) . . ?
C19 C20 H20A 121.2 . . ?
C21 C20 H20A 121.2 . . ?
C22 C21 C20 120.2(14) . . ?
C22 C21 H18 119.9 . . ?
C20 C21 H18 119.9 . . ?
C23 C22 C21 121.4(13) . . ?
C23 C22 H22A 119.3 . . ?
C21 C22 H22A 119.3 . . ?
C22 C23 C24 121.0(14) . . ?
C22 C23 H17 119.5 . . ?
C24 C23 H17 119.5 . . ?
C23 C24 C19 118.6(12) . . ?
C23 C24 H16 120.7 . . ?
C19 C24 H16 120.7 . . ?
C27 N1 C26 115.0(7) . . ?
C27 N1 C13 117.5(7) . . ?
C26 N1 C13 117.1(6) . . ?
N1 C26 H22 109.5 . . ?
N1 C26 H23 109.5 . . ?
H22 C26 H23 109.5 . . ?
N1 C26 H24 109.5 . . ?
H22 C26 H24 109.5 . . ?
H23 C26 H24 109.5 . . ?
N1 C27 H27 109.5 . . ?
N1 C27 H26 109.5 . . ?
H27 C27 H26 109.5 . . ?
N1 C27 H25 109.5 . . ?
H27 C27 H25 109.5 . . ?
H26 C27 H25 109.5 . . ?
N2 C28 P2 110.8(5) . . ?
N2 C28 P3 113.9(5) . . ?
P2 C28 P3 108.9(4) . . ?
N2 C28 H40 107.7 . . ?
P2 C28 H40 107.7 . . ?
P3 C28 H40 107.7 . . ?
C34 C29 C30 121.0(9) . . ?
C34 C29 P3 118.4(6) . . ?
C30 C29 P3 120.7(7) . . ?
C29 C30 C31 115.5(10) . . ?
C29 C30 H32 122.3 . . ?
C31 C30 H32 122.2 . . ?
C32 C31 C30 121.8(10) . . ?
C32 C31 H31 119.1 . . ?
C30 C31 H31 119.1 . . ?
C31 C32 C33 122.4(11) . . ?
C31 C32 H30 118.8 . . ?
C33 C32 H30 118.8 . . ?
C32 C33 C34 118.2(10) . . ?
C32 C33 H29 120.9 . . ?
C34 C33 H29 120.9 . . ?
C29 C34 C33 121.0(8) . . ?
C29 C34 H28 119.5 . . ?
C33 C34 H28 119.5 . . ?
C38 C35 C36 120.4(10) . . ?
C38 C35 P3 117.9(8) . . ?
C36 C35 P3 121.7(8) . . ?
C37 C36 C35 120.0(14) . . ?
C37 C36 H33 120.0 . . ?
C35 C36 H33 120.0 . . ?
C55 C37 C36 119.6(16) . . ?
C55 C37 H37A 120.2 . . ?
C36 C37 H37A 120.2 . . ?
C35 C38 C54 118.4(14) . . ?
C35 C38 H38A 120.8 . . ?
C54 C38 H38A 120.8 . . ?
C40 N2 C41 115.2(8) . . ?
C40 N2 C28 119.7(7) . . ?
C41 N2 C28 119.8(7) . . ?
N2 C40 H35 109.5 . . ?
N2 C40 H36 109.5 . . ?
H35 C40 H36 109.5 . . ?
N2 C40 H37 109.5 . . ?
H35 C40 H37 109.5 . . ?
H36 C40 H37 109.5 . . ?
N2 C41 H41A 109.5 . . ?
N2 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
N2 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C47 C42 C43 119.1(8) . . ?
C47 C42 P2 123.1(7) . . ?
C43 C42 P2 117.5(6) . . ?
C44 C43 C42 119.6(9) . . ?
C44 C43 H45 120.2 . . ?
C42 C43 H45 120.2 . . ?
C43 C44 C45 121.9(10) . . ?
C43 C44 H41 119.1 . . ?
C45 C44 H41 119.1 . . ?
C46 C45 C44 120.6(10) . . ?
C46 C45 H42 119.7 . . ?
C44 C45 H42 119.7 . . ?
C45 C46 C47 118.7(10) . . ?
C45 C46 H43 120.6 . . ?
C47 C46 H43 120.6 . . ?
C42 C47 C46 120.0(10) . . ?
C42 C47 H44 120.0 . . ?
C46 C47 H44 120.0 . . ?
C49 C48 C53 119.8(9) . . ?
C49 C48 P2 118.0(8) . . ?
C53 C48 P2 122.2(7) . . ?
C48 C49 C50 119.8(12) . . ?
C48 C49 H50 120.1 . . ?
C50 C49 H50 120.1 . . ?
C51 C50 C49 119.7(13) . . ?
C51 C50 H49 120.2 . . ?
C49 C50 H49 120.2 . . ?
C50 C51 C52 122.0(12) . . ?
C50 C51 H48 119.0 . . ?
C52 C51 H48 119.0 . . ?
C51 C52 C53 119.0(14) . . ?
C51 C52 H47 120.5 . . ?
C53 C52 H47 120.5 . . ?
C52 C53 C48 119.6(12) . . ?
C52 C53 H46 120.2 . . ?
C48 C53 H46 120.2 . . ?
P4 O2 Mn1 141.6(3) . . ?
C37 C55 C54 120.5(14) . . ?
C37 C55 H55A 119.8 . . ?
C54 C55 H55A 119.8 . . ?
C55 C54 C38 121.0(15) . . ?
C55 C54 H54A 119.5 . . ?
C38 C54 H54A 119.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C7 P1 O1 Mn1 -80.6(5) . . . . ?
C1 P1 O1 Mn1 161.7(5) . . . . ?
C13 P1 O1 Mn1 42.5(6) . . . . ?
O2 P4 C56 C18 -22.0(7) . . . . ?
C19 P4 C56 C18 -143.8(7) . . . . ?
C13 P4 C56 C18 101.9(7) . . . . ?
O2 P4 C56 C14 154.9(7) . . . . ?
C19 P4 C56 C14 33.0(8) . . . . ?
C13 P4 C56 C14 -81.2(8) . . . . ?
C42 P2 O3 Mn1 101.4(6) . . . . ?
C48 P2 O3 Mn1 -141.4(6) . . . . ?
C28 P2 O3 Mn1 -22.5(7) . . . . ?
C35 P3 O4 Mn1 158.8(5) . . . . ?
C29 P3 O4 Mn1 -82.9(6) . . . . ?
C28 P3 O4 Mn1 40.8(6) . . . . ?
O1 P1 C1 C2 -8.9(8) . . . . ?
C7 P1 C1 C2 -130.2(7) . . . . ?
C13 P1 C1 C2 113.4(7) . . . . ?
O1 P1 C1 C6 170.7(7) . . . . ?
C7 P1 C1 C6 49.4(9) . . . . ?
C13 P1 C1 C6 -67.0(8) . . . . ?
C6 C1 C2 C3 -1.2(14) . . . . ?
P1 C1 C2 C3 178.5(8) . . . . ?
C1 C2 C3 C4 2.0(16) . . . . ?
C2 C3 C4 C5 -1.2(18) . . . . ?
C3 C4 C5 C6 -1(2) . . . . ?
C2 C1 C6 C5 -0.5(15) . . . . ?
P1 C1 C6 C5 179.9(8) . . . . ?
C4 C5 C6 C1 1.4(18) . . . . ?
O1 P1 C7 C12 164.6(6) . . . . ?
C1 P1 C7 C12 -75.5(7) . . . . ?
C13 P1 C7 C12 39.6(7) . . . . ?
O1 P1 C7 C8 -17.6(7) . . . . ?
C1 P1 C7 C8 102.3(6) . . . . ?
C13 P1 C7 C8 -142.6(6) . . . . ?
C12 C7 C8 C9 0.5(12) . . . . ?
P1 C7 C8 C9 -177.2(6) . . . . ?
C7 C8 C9 C10 -0.3(13) . . . . ?
C8 C9 C10 C11 1.9(16) . . . . ?
C9 C10 C11 C12 -3.7(17) . . . . ?
C8 C7 C12 C11 -2.1(12) . . . . ?
P1 C7 C12 C11 175.5(6) . . . . ?
C10 C11 C12 C7 3.7(14) . . . . ?
O2 P4 C13 N1 -83.4(6) . . . . ?
C19 P4 C13 N1 38.6(6) . . . . ?
C56 P4 C13 N1 154.0(5) . . . . ?
O2 P4 C13 P1 44.3(5) . . . . ?
C19 P4 C13 P1 166.3(4) . . . . ?
C56 P4 C13 P1 -78.3(4) . . . . ?
O1 P1 C13 N1 75.7(6) . . . . ?
C7 P1 C13 N1 -159.6(5) . . . . ?
C1 P1 C13 N1 -45.1(6) . . . . ?
O1 P1 C13 P4 -49.1(4) . . . . ?
C7 P1 C13 P4 75.6(4) . . . . ?
C1 P1 C13 P4 -169.9(4) . . . . ?
C18 C56 C14 C15 3.0(15) . . . . ?
P4 C56 C14 C15 -173.7(8) . . . . ?
C56 C14 C15 C16 -3.2(18) . . . . ?
C14 C15 C16 C17 -1(2) . . . . ?
C15 C16 C17 C18 4.9(19) . . . . ?
C14 C56 C18 C17 1.3(14) . . . . ?
P4 C56 C18 C17 178.1(8) . . . . ?
C16 C17 C18 C56 -5.2(16) . . . . ?
O2 P4 C19 C20 -19.6(8) . . . . ?
C56 P4 C19 C20 101.2(7) . . . . ?
C13 P4 C19 C20 -141.8(7) . . . . ?
O2 P4 C19 C24 164.3(6) . . . . ?
C56 P4 C19 C24 -74.9(8) . . . . ?
C13 P4 C19 C24 42.1(8) . . . . ?
C24 C19 C20 C21 -0.8(14) . . . . ?
P4 C19 C20 C21 -176.8(8) . . . . ?
C19 C20 C21 C22 1.2(17) . . . . ?
C20 C21 C22 C23 -1(2) . . . . ?
C21 C22 C23 C24 -0.5(19) . . . . ?
C22 C23 C24 C19 1.0(15) . . . . ?
C20 C19 C24 C23 -0.3(13) . . . . ?
P4 C19 C24 C23 175.6(7) . . . . ?
P4 C13 N1 C27 -147.8(6) . . . . ?
P1 C13 N1 C27 87.8(8) . . . . ?
P4 C13 N1 C26 68.9(8) . . . . ?
P1 C13 N1 C26 -55.5(8) . . . . ?
O3 P2 C28 N2 -80.8(6) . . . . ?
C42 P2 C28 N2 155.2(5) . . . . ?
C48 P2 C28 N2 40.4(6) . . . . ?
O3 P2 C28 P3 45.2(5) . . . . ?
C42 P2 C28 P3 -78.8(4) . . . . ?
C48 P2 C28 P3 166.4(4) . . . . ?
O4 P3 C28 N2 70.9(6) . . . . ?
C35 P3 C28 N2 -50.1(7) . . . . ?
C29 P3 C28 N2 -165.2(5) . . . . ?
O4 P3 C28 P2 -53.4(5) . . . . ?
C35 P3 C28 P2 -174.4(4) . . . . ?
C29 P3 C28 P2 70.5(4) . . . . ?
O4 P3 C29 C34 -11.1(8) . . . . ?
C35 P3 C29 C34 109.9(7) . . . . ?
C28 P3 C29 C34 -135.3(7) . . . . ?
O4 P3 C29 C30 169.6(6) . . . . ?
C35 P3 C29 C30 -69.3(8) . . . . ?
C28 P3 C29 C30 45.4(8) . . . . ?
C34 C29 C30 C31 -1.2(12) . . . . ?
P3 C29 C30 C31 178.1(7) . . . . ?
C29 C30 C31 C32 -0.8(15) . . . . ?
C30 C31 C32 C33 2.5(17) . . . . ?
C31 C32 C33 C34 -2.2(16) . . . . ?
C30 C29 C34 C33 1.5(13) . . . . ?
P3 C29 C34 C33 -177.8(7) . . . . ?
C32 C33 C34 C29 0.2(15) . . . . ?
O4 P3 C35 C38 -3.5(10) . . . . ?
C29 P3 C35 C38 -124.4(9) . . . . ?
C28 P3 C35 C38 117.8(9) . . . . ?
O4 P3 C35 C36 175.9(9) . . . . ?
C29 P3 C35 C36 55.0(10) . . . . ?
C28 P3 C35 C36 -62.9(10) . . . . ?
C38 C35 C36 C37 0(2) . . . . ?
P3 C35 C36 C37 -179.1(11) . . . . ?
C35 C36 C37 C55 1(3) . . . . ?
C36 C35 C38 C54 0(2) . . . . ?
P3 C35 C38 C54 179.2(12) . . . . ?
P2 C28 N2 C40 61.7(9) . . . . ?
P3 C28 N2 C40 -61.5(9) . . . . ?
P2 C28 N2 C41 -145.1(8) . . . . ?
P3 C28 N2 C41 91.7(9) . . . . ?
O3 P2 C42 C47 148.9(7) . . . . ?
C48 P2 C42 C47 28.9(8) . . . . ?
C28 P2 C42 C47 -86.5(7) . . . . ?
O3 P2 C42 C43 -25.3(7) . . . . ?
C48 P2 C42 C43 -145.3(6) . . . . ?
C28 P2 C42 C43 99.4(6) . . . . ?
C47 C42 C43 C44 2.7(12) . . . . ?
P2 C42 C43 C44 177.1(7) . . . . ?
C42 C43 C44 C45 -3.2(14) . . . . ?
C43 C44 C45 C46 0.5(17) . . . . ?
C44 C45 C46 C47 2.6(17) . . . . ?
C43 C42 C47 C46 0.4(13) . . . . ?
P2 C42 C47 C46 -173.7(7) . . . . ?
C45 C46 C47 C42 -3.0(16) . . . . ?
O3 P2 C48 C49 -27.7(8) . . . . ?
C42 P2 C48 C49 92.4(7) . . . . ?
C28 P2 C48 C49 -149.7(7) . . . . ?
O3 P2 C48 C53 154.4(8) . . . . ?
C42 P2 C48 C53 -85.5(9) . . . . ?
C28 P2 C48 C53 32.4(9) . . . . ?
C53 C48 C49 C50 1.0(14) . . . . ?
P2 C48 C49 C50 -176.9(8) . . . . ?
C48 C49 C50 C51 -1.6(17) . . . . ?
C49 C50 C51 C52 1(2) . . . . ?
C50 C51 C52 C53 1(2) . . . . ?
C51 C52 C53 C48 -1.3(18) . . . . ?
C49 C48 C53 C52 0.5(16) . . . . ?
P2 C48 C53 C52 178.3(9) . . . . ?
C19 P4 O2 Mn1 -151.0(6) . . . . ?
C56 P4 O2 Mn1 89.7(6) . . . . ?
C13 P4 O2 Mn1 -32.7(7) . . . . ?
C36 C37 C55 C54 -3(3) . . . . ?
C37 C55 C54 C38 3(3) . . . . ?
C35 C38 C54 C55 -1(3) . . . . ?

_refine_diff_density_max         1.419
_refine_diff_density_min         -0.540
_refine_diff_density_rms         0.119

####################################################################### 
# 
# 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_md230a_sq
_database_code_depnum_ccdc_archive 'CCDC 1921850'
loop_
_audit_author_name
_audit_author_address
'Irina Bagryanskaya'
;Institute of Organic Chemistry, Novosibirsk 
Russia
;
_audit_update_record             
;
2019-06-10 deposited with the CCDC.	2019-10-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        
'Complex of manganese(II) chloride with [(dimethylamino)methylene] bis(diphenylphosphine oxide)'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
;
 2(C54 H54 Cl Mn N2 O4 P4), C27 H27 N O2 P2, Cl4 Mn [+ solvent]
;
_chemical_formula_sum            'C135 H135 Cl6 Mn3 N5 O10 P10'
_chemical_formula_weight         2674.69

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'
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      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                   17.7199(7)
_cell_length_b                   20.7944(9)
_cell_length_c                   21.1999(9)
_cell_angle_alpha                88.311(2)
_cell_angle_beta                 85.202(2)
_cell_angle_gamma                68.366(2)
_cell_volume                     7235.9(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9866
_cell_measurement_theta_min      2.20
_cell_measurement_theta_max      20.69

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.228
_exptl_crystal_F_000             2774
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.533
_shelx_estimated_absorpt_T_min   0.740
_shelx_estimated_absorpt_T_max   0.949
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7756
_exptl_absorpt_correction_T_max  0.8621
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            129396
_diffrn_reflns_av_unetI/netI     0.0774
_diffrn_reflns_av_R_equivalents  0.0742
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.629
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_full        25.027
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             25528
_reflns_number_gt                13893
_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.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0456P)²+20.4588P] 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         25528
_refine_ls_number_parameters     1527
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1421
_refine_ls_R_factor_gt           0.0702
_refine_ls_wR_factor_ref         0.1836
_refine_ls_wR_factor_gt          0.1492
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_restrained_S_all      1.019
_refine_ls_shift/su_max          0.018
_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 0.67011(5) 0.59913(4) 0.28788(4) 0.0486(2) Uani 1 1 d . . . . .
Cl2 Cl 1.00613(10) 0.94357(8) 0.24069(9) 0.0752(5) Uani 1 1 d . . . . .
Mn2 Mn 0.95827(5) 1.06526(4) 0.24427(4) 0.0452(2) Uani 1 1 d . . . . .
Cl1 Cl 0.61097(11) 0.51407(9) 0.30042(9) 0.0784(5) Uani 1 1 d . . . . .
Cl3 Cl 1.29789(15) 1.21108(16) 0.22058(11) 0.1298(9) Uani 1 1 d . . . . .
Mn3 Mn 1.37258(7) 1.21150(7) 0.30825(6) 0.0971(4) Uani 1 1 d . . . . .
Cl4 Cl 1.49496(12) 1.22511(13) 0.27550(14) 0.1278(9) Uani 1 1 d . . . . .
P1 P 0.77624(8) 0.58935(7) 0.41544(7) 0.0473(4) Uani 1 1 d . . . . .
P2 P 0.60554(8) 0.69778(7) 0.42255(7) 0.0437(3) Uani 1 1 d . . . . .
P3 P 0.61824(8) 0.68622(8) 0.15063(7) 0.0508(4) Uani 1 1 d . . . . .
P4 P 0.78192(9) 0.56968(8) 0.14304(8) 0.0575(4) Uani 1 1 d . . . . .
P5 P 0.85460(9) 0.28244(8) -0.16501(7) 0.0502(4) Uani 1 1 d . . . . .
P6 P 0.85418(9) 0.29099(8) -0.31209(7) 0.0485(4) Uani 1 1 d . . . . .
P7 P 1.08845(8) 1.12486(7) 0.31441(6) 0.0432(3) Uani 1 1 d . . . . .
P8 P 1.10166(8) 1.11936(7) 0.17107(6) 0.0436(3) Uani 1 1 d . . . . .
P9 P 0.76938(8) 1.13013(8) 0.19210(7) 0.0489(4) Uani 1 1 d . . . . .
P10 P 0.77472(8) 1.11498(7) 0.33367(6) 0.0422(3) Uani 1 1 d . . . . .
O1 O 0.7677(2) 0.57885(18) 0.34732(18) 0.0537(10) Uani 1 1 d . . . . .
Cl6 Cl 1.28796(15) 0.30593(19) -0.62637(13) 0.1591(12) Uani 1 1 d . . . . .
O2 O 0.6025(2) 0.67672(18) 0.35616(17) 0.0522(10) Uani 1 1 d . . . . .
Cl5 Cl 1.3989(2) 1.1092(2) 0.3633(2) 0.216(2) Uani 1 1 d . . . . .
O3 O 0.6140(2) 0.67888(19) 0.22097(17) 0.0556(10) Uani 1 1 d . . . . .
O6 O 0.8118(3) 0.3593(2) -0.1601(2) 0.0751(13) Uani 1 1 d . . . . .
O5 O 0.8430(2) 0.3647(2) -0.32204(19) 0.0672(11) Uani 1 1 d . . . . .
O9 O 1.0436(2) 1.0821(2) 0.17332(17) 0.0573(10) Uani 1 1 d . . . . .
O7 O 0.8603(2) 1.1085(2) 0.18582(17) 0.0572(10) Uani 1 1 d . . . . .
O8 O 0.86503(19) 1.0866(2) 0.31966(17) 0.0547(10) Uani 1 1 d . . . . .
O10 O 1.0163(2) 1.1057(2) 0.30696(18) 0.0679(12) Uani 1 1 d . . . . .
C137 C 0.9738(4) 1.2525(4) 0.3391(3) 0.084(2) Uani 1 1 d . . . . .
H13D H 0.9380 1.2291 0.3405 0.101 Uiso 1 1 calc R U . . .
C136 C 0.6520(4) 1.2974(4) 0.2927(5) 0.115(3) Uani 1 1 d . . . . .
H13A H 0.6056 1.2844 0.2904 0.172 Uiso 1 1 calc R U . . .
H13B H 0.6565 1.3073 0.3359 0.172 Uiso 1 1 calc R U . . .
H13C H 0.6453 1.3378 0.2673 0.172 Uiso 1 1 calc R U . . .
C50' C 0.9848(6) 0.5848(4) 0.4876(5) 0.106(3) Uani 1 1 d . . . . .
H50A H 1.0017 0.5940 0.5256 0.127 Uiso 1 1 calc R U . . .
C51' C 0.5547(3) 0.7898(3) 0.4305(3) 0.0504(14) Uani 1 1 d . . . . .
C50 C 0.5507(4) 0.8243(3) 0.4860(4) 0.081(2) Uani 1 1 d . . . . .
H50B H 0.5768 0.7999 0.5204 0.097 Uiso 1 1 calc R U . . .
N2 N 0.7415(3) 0.7305(2) 0.4215(2) 0.0572(13) Uani 1 1 d . . . . .
C52' C 0.7781(5) 0.7600(4) 0.4639(4) 0.105(3) Uani 1 1 d . . . . .
H52A H 0.7615 0.7520 0.5067 0.158 Uiso 1 1 calc R U . . .
H52B H 0.8363 0.7391 0.4570 0.158 Uiso 1 1 calc R U . . .
H52C H 0.7611 0.8089 0.4565 0.158 Uiso 1 1 calc R U . . .
C135 C 1.2489(6) 1.0521(7) 0.4501(4) 0.132(4) Uani 1 1 d . . . . .
H13E H 1.2918 1.0609 0.4654 0.158 Uiso 1 1 calc R U . . .
C134 C 0.9440(5) 1.3226(5) 0.3476(5) 0.121(3) Uani 1 1 d . . . . .
H13F H 0.8882 1.3468 0.3542 0.145 Uiso 1 1 calc R U . . .
C133 C 1.2417(4) 1.1123(5) 0.0959(3) 0.102(3) Uani 1 1 d . . . . .
H13G H 1.2475 1.1428 0.1246 0.122 Uiso 1 1 calc R U . . .
C132 C 0.7914(4) 0.9811(3) 0.3523(3) 0.0630(17) Uani 1 1 d . . . . .
H13H H 0.8468 0.9732 0.3483 0.076 Uiso 1 1 calc R U . . .
C131 C 0.6832(5) 0.9383(4) 0.3712(3) 0.083(2) Uani 1 1 d . . . . .
H13I H 0.6658 0.9017 0.3806 0.100 Uiso 1 1 calc R U . . .
N5 N 0.7230(3) 1.2427(2) 0.2700(2) 0.0605(13) Uani 1 1 d . . . . .
C1 C 0.7528(3) 0.5260(3) 0.4645(3) 0.0510(14) Uani 1 1 d . . . . .
C2 C 0.7485(4) 0.4695(3) 0.4351(3) 0.0700(18) Uani 1 1 d . . . . .
H5 H 0.7538 0.4668 0.3911 0.084 Uiso 1 1 calc R U . . .
C3 C 0.7360(5) 0.4162(4) 0.4709(4) 0.091(2) Uani 1 1 d . . . . .
H4 H 0.7333 0.3778 0.4512 0.109 Uiso 1 1 calc R U . . .
C4 C 0.7281(4) 0.4218(4) 0.5349(5) 0.092(3) Uani 1 1 d . . . . .
H3 H 0.7203 0.3863 0.5590 0.110 Uiso 1 1 calc R U . . .
C5 C 0.7310(4) 0.4780(4) 0.5651(4) 0.081(2) Uani 1 1 d . . . . .
H2 H 0.7250 0.4807 0.6090 0.097 Uiso 1 1 calc R U . . .
C6 C 0.7431(3) 0.5302(3) 0.5297(3) 0.0658(17) Uani 1 1 d . . . . .
H1 H 0.7447 0.5687 0.5499 0.079 Uiso 1 1 calc R U . . .
C7 C 0.8796(3) 0.5804(3) 0.4260(3) 0.0559(16) Uani 1 1 d . . . . .
C8 C 0.9030(4) 0.5933(3) 0.4833(4) 0.077(2) Uani 1 1 d . . . . .
H9 H 0.8654 0.6074 0.5182 0.092 Uiso 1 1 calc R U . . .
C9 C 1.0391(5) 0.5630(5) 0.4367(7) 0.114(4) Uani 1 1 d . . . . .
H8 H 1.0931 0.5573 0.4402 0.137 Uiso 1 1 calc R U . . .
C10 C 1.0169(5) 0.5496(4) 0.3815(5) 0.106(3) Uani 1 1 d . . . . .
H7 H 1.0554 0.5341 0.3473 0.128 Uiso 1 1 calc R U . . .
C11 C 0.9355(4) 0.5586(3) 0.3750(4) 0.077(2) Uani 1 1 d . . . . .
H6 H 0.9196 0.5500 0.3364 0.093 Uiso 1 1 calc R U . . .
C12 C 0.7116(3) 0.6774(3) 0.4441(3) 0.0443(13) Uani 1 1 d . . . . .
H21 H 0.7104 0.6768 0.4904 0.053 Uiso 1 1 calc R U . . .
C13 C 0.5573(3) 0.6562(3) 0.4784(3) 0.0482(14) Uani 1 1 d . . . . .
C14 C 0.5562(3) 0.6637(3) 0.5435(3) 0.0663(17) Uani 1 1 d . . . . .
H10 H 0.5829 0.6900 0.5595 0.080 Uiso 1 1 calc R U . . .
C15 C 0.5154(4) 0.6321(4) 0.5845(4) 0.088(2) Uani 1 1 d . . . . .
H11 H 0.5156 0.6363 0.6281 0.106 Uiso 1 1 calc R U . . .
C16 C 0.4746(5) 0.5945(4) 0.5604(5) 0.095(3) Uani 1 1 d . . . . .
H14 H 0.4462 0.5741 0.5878 0.113 Uiso 1 1 calc R U . . .
C17 C 0.4753(4) 0.5871(4) 0.4969(5) 0.087(2) Uani 1 1 d . . . . .
H13 H 0.4482 0.5611 0.4811 0.104 Uiso 1 1 calc R U . . .
C18 C 0.5166(3) 0.6180(3) 0.4555(3) 0.0645(17) Uani 1 1 d . . . . .
H12 H 0.5166 0.6129 0.4120 0.077 Uiso 1 1 calc R U . . .
C19 C 0.5081(5) 0.8949(4) 0.4908(5) 0.108(3) Uani 1 1 d . . . . .
H18 H 0.5055 0.9179 0.5284 0.130 Uiso 1 1 calc R U . . .
C20 C 0.4708(5) 0.9301(4) 0.4413(6) 0.110(3) Uani 1 1 d . . . . .
H15 H 0.4417 0.9775 0.4450 0.132 Uiso 1 1 calc R U . . .
C21 C 0.4747(5) 0.8982(5) 0.3867(6) 0.116(3) Uani 1 1 d . . . . .
H16 H 0.4490 0.9237 0.3526 0.140 Uiso 1 1 calc R U . . .
C22 C 0.5175(4) 0.8262(3) 0.3799(4) 0.081(2) Uani 1 1 d . . . . .
H17 H 0.5202 0.8041 0.3418 0.097 Uiso 1 1 calc R U . . .
C23 C 0.7588(4) 0.7372(3) 0.3554(3) 0.0723(19) Uani 1 1 d . . . . .
H22 H 0.8131 0.7060 0.3430 0.108 Uiso 1 1 calc R U . . .
H23 H 0.7545 0.7838 0.3461 0.108 Uiso 1 1 calc R U . . .
H24 H 0.7206 0.7262 0.3325 0.108 Uiso 1 1 calc R U . . .
C24 C 0.5706(3) 0.6359(3) 0.1150(3) 0.0567(15) Uani 1 1 d . . . . .
C25 C 0.5708(4) 0.6279(4) 0.0504(4) 0.077(2) Uani 1 1 d . . . . .
H29 H 0.5996 0.6476 0.0227 0.093 Uiso 1 1 calc R U . . .
C26 C 0.5285(5) 0.5909(4) 0.0267(5) 0.099(3) Uani 1 1 d . . . . .
H25 H 0.5287 0.5857 -0.0167 0.118 Uiso 1 1 calc R U . . .
C27 C 0.4868(5) 0.5621(4) 0.0680(6) 0.103(3) Uani 1 1 d . . . . .
H26 H 0.4577 0.5378 0.0521 0.124 Uiso 1 1 calc R U . . .
C28 C 0.4863(5) 0.5678(4) 0.1313(5) 0.103(3) Uani 1 1 d . . . . .
H28 H 0.4579 0.5473 0.1586 0.123 Uiso 1 1 calc R U . . .
C29 C 0.5287(4) 0.6049(3) 0.1550(4) 0.0729(19) Uani 1 1 d . . . . .
H27 H 0.5289 0.6089 0.1985 0.087 Uiso 1 1 calc R U . . .
C30 C 0.5690(3) 0.7762(3) 0.1300(3) 0.0633(17) Uani 1 1 d . . . . .
C31 C 0.5430(4) 0.8239(4) 0.1780(4) 0.082(2) Uani 1 1 d . . . . .
H34 H 0.5505 0.8095 0.2198 0.099 Uiso 1 1 calc R U . . .
C32 C 0.5052(5) 0.8943(5) 0.1646(6) 0.114(3) Uani 1 1 d . . . . .
H33 H 0.4880 0.9266 0.1972 0.137 Uiso 1 1 calc R U . . .
C33 C 0.4939(6) 0.9149(5) 0.1037(8) 0.127(4) Uani 1 1 d . . . . .
H32 H 0.4683 0.9618 0.0950 0.153 Uiso 1 1 calc R U . . .
C34 C 0.5186(6) 0.8694(5) 0.0559(6) 0.120(4) Uani 1 1 d . . . . .
H31 H 0.5105 0.8850 0.0145 0.144 Uiso 1 1 calc R U . . .
C35 C 0.5566(5) 0.7988(4) 0.0676(4) 0.095(2) Uani 1 1 d . . . . .
H30 H 0.5734 0.7672 0.0344 0.114 Uiso 1 1 calc R U . . .
C36 C 0.7255(3) 0.6588(3) 0.1154(3) 0.0554(15) Uani 1 1 d . . . . .
H46 H 0.7239 0.6563 0.0695 0.066 Uiso 1 1 calc R U . . .
O4 O 0.7600(2) 0.5600(2) 0.2112(2) 0.0678(12) Uani 1 1 d . . . . .
C38 C 0.7594(3) 0.5114(3) 0.0933(4) 0.0648(18) Uani 1 1 d . . . . .
C39 C 0.7261(4) 0.4664(4) 0.1221(4) 0.080(2) Uani 1 1 d . . . . .
H40 H 0.7161 0.4665 0.1659 0.096 Uiso 1 1 calc R U . . .
C40 C 0.7074(5) 0.4207(4) 0.0849(5) 0.100(3) Uani 1 1 d . . . . .
H39 H 0.6853 0.3901 0.1039 0.120 Uiso 1 1 calc R U . . .
C41 C 0.7217(5) 0.4212(5) 0.0210(6) 0.108(3) Uani 1 1 d . . . . .
H36 H 0.7092 0.3908 -0.0037 0.130 Uiso 1 1 calc R U . . .
C42 C 0.7543(5) 0.4657(5) -0.0074(4) 0.101(3) Uani 1 1 d . . . . .
H38 H 0.7641 0.4653 -0.0512 0.121 Uiso 1 1 calc R U . . .
C43 C 0.7726(4) 0.5111(4) 0.0286(4) 0.083(2) Uani 1 1 d . . . . .
H37 H 0.7941 0.5418 0.0090 0.099 Uiso 1 1 calc R U . . .
C44 C 0.8891(3) 0.5549(3) 0.1308(3) 0.0629(17) Uani 1 1 d . . . . .
C45 C 0.9349(4) 0.5290(3) 0.1813(4) 0.080(2) Uani 1 1 d . . . . .
H45 H 0.9102 0.5212 0.2196 0.096 Uiso 1 1 calc R U . . .
C46 C 1.0192(5) 0.5144(4) 0.1747(5) 0.098(3) Uani 1 1 d . . . . .
H44 H 1.0504 0.4971 0.2089 0.117 Uiso 1 1 calc R U . . .
C47 C 1.0544(5) 0.5255(5) 0.1192(6) 0.110(3) Uani 1 1 d . . . . .
H43 H 1.1102 0.5157 0.1152 0.132 Uiso 1 1 calc R U . . .
C48 C 1.0104(5) 0.5508(5) 0.0689(5) 0.105(3) Uani 1 1 d . . . . .
H42 H 1.0362 0.5574 0.0306 0.126 Uiso 1 1 calc R U . . .
C49 C 0.9253(4) 0.5671(4) 0.0739(4) 0.088(2) Uani 1 1 d . . . . .
H41 H 0.8945 0.5856 0.0398 0.105 Uiso 1 1 calc R U . . .
N1 N 0.7643(3) 0.7070(3) 0.1269(3) 0.0780(16) Uani 1 1 d . . . . .
C51 C 0.7747(4) 0.7207(4) 0.1899(4) 0.091(2) Uani 1 1 d . . . . .
H51A H 0.7663 0.6862 0.2175 0.136 Uiso 1 1 calc R U . . .
H51B H 0.8289 0.7199 0.1925 0.136 Uiso 1 1 calc R U . . .
H51C H 0.7360 0.7655 0.2025 0.136 Uiso 1 1 calc R U . . .
C52 C 0.7738(6) 0.7512(5) 0.0787(5) 0.135(4) Uani 1 1 d . . . . .
H52D H 0.7649 0.7353 0.0389 0.203 Uiso 1 1 calc R U . . .
H52E H 0.7350 0.7972 0.0870 0.203 Uiso 1 1 calc R U . . .
H52F H 0.8280 0.7516 0.0770 0.203 Uiso 1 1 calc R U . . .
C53 C 1.0443(6) 0.2037(7) -0.0196(4) 0.115(4) Uani 1 1 d . . . . .
H51 H 1.0824 0.1879 0.0104 0.138 Uiso 1 1 calc R U . . .
C54 C 0.9921(7) 0.2703(6) -0.0181(4) 0.118(3) Uani 1 1 d . . . . .
H57 H 0.9950 0.3004 0.0124 0.142 Uiso 1 1 calc R U . . .
C55 C 0.9329(5) 0.2944(4) -0.0630(3) 0.086(2) Uani 1 1 d . . . . .
H58 H 0.8962 0.3399 -0.0616 0.103 Uiso 1 1 calc R U . . .
C56 C 0.9302(3) 0.2504(3) -0.1081(2) 0.0527(14) Uani 1 1 d . . . . .
C57 C 0.9114(3) 0.2521(3) -0.2422(2) 0.0429(13) Uani 1 1 d . . . . .
H71 H 0.9235 0.2023 -0.2441 0.051 Uiso 1 1 calc R U . . .
C58 C 0.7572(3) 0.2797(3) -0.3065(2) 0.0479(14) Uani 1 1 d . . . . .
C59 C 0.7483(4) 0.2173(4) -0.3033(3) 0.0697(18) Uani 1 1 d . . . . .
H67 H 0.7939 0.1767 -0.3024 0.084 Uiso 1 1 calc R U . . .
C60 C 0.6697(5) 0.2141(4) -0.3014(4) 0.088(2) Uani 1 1 d . . . . .
H68 H 0.6632 0.1717 -0.3000 0.105 Uiso 1 1 calc R U . . .
C61 C 0.6039(4) 0.2743(5) -0.3017(3) 0.088(2) Uani 1 1 d . . . . .
H52 H 0.5522 0.2724 -0.3001 0.105 Uiso 1 1 calc R U . . .
C62 C 0.6710(5) 0.1773(5) -0.1196(3) 0.085(2) Uani 1 1 d . . . . .
H53 H 0.6322 0.1576 -0.1091 0.102 Uiso 1 1 calc R U . . .
C63 C 0.6475(4) 0.2458(5) -0.1298(4) 0.090(2) Uani 1 1 d . . . . .
H79 H 0.5922 0.2727 -0.1273 0.108 Uiso 1 1 calc R U . . .
C64 C 0.7018(4) 0.2765(4) -0.1438(3) 0.0733(19) Uani 1 1 d . . . . .
H54 H 0.6837 0.3242 -0.1494 0.088 Uiso 1 1 calc R U . . .
C65 C 0.7844(3) 0.2375(3) -0.1497(2) 0.0486(14) Uani 1 1 d . . . . .
C66 C 1.0414(5) 0.1608(5) -0.0636(4) 0.101(3) Uani 1 1 d . . . . .
H56 H 1.0778 0.1152 -0.0644 0.121 Uiso 1 1 calc R U . . .
C67 C 0.9850(4) 0.1832(4) -0.1078(3) 0.078(2) Uani 1 1 d . . . . .
H55 H 0.9838 0.1524 -0.1383 0.093 Uiso 1 1 calc R U . . .
C70 C 0.9175(3) 0.2381(3) -0.3775(3) 0.0534(15) Uani 1 1 d . . . . .
C71 C 0.9412(4) 0.2718(4) -0.4266(3) 0.080(2) Uani 1 1 d . . . . .
H66 H 0.9222 0.3199 -0.4270 0.096 Uiso 1 1 calc R U . . .
C72 C 0.9941(6) 0.2340(6) -0.4763(4) 0.105(3) Uani 1 1 d . . . . .
H62 H 1.0095 0.2572 -0.5102 0.127 Uiso 1 1 calc R U . . .
C73 C 1.0234(5) 0.1640(6) -0.4757(4) 0.108(3) Uani 1 1 d . . . . .
H63 H 1.0600 0.1389 -0.5082 0.129 Uiso 1 1 calc R U . . .
C74 C 0.9981(4) 0.1307(4) -0.4265(4) 0.093(2) Uani 1 1 d . . . . .
H64 H 1.0165 0.0826 -0.4263 0.112 Uiso 1 1 calc R U . . .
C75 C 0.9457(4) 0.1676(4) -0.3773(3) 0.0689(18) Uani 1 1 d . . . . .
H65 H 0.9294 0.1444 -0.3439 0.083 Uiso 1 1 calc R U . . .
C76 C 0.6878(4) 0.3401(4) -0.3062(3) 0.0672(18) Uani 1 1 d . . . . .
H70 H 0.6931 0.3830 -0.3073 0.081 Uiso 1 1 calc R U . . .
C77 C 0.6111(4) 0.3363(5) -0.3041(3) 0.087(2) Uani 1 1 d . . . . .
H69 H 0.5650 0.3766 -0.3044 0.105 Uiso 1 1 calc R U . . .
N3 N 0.9893(3) 0.2612(3) -0.2491(2) 0.0586(13) Uani 1 1 d . . . . .
C79 C 0.9920(4) 0.3284(3) -0.2397(3) 0.077(2) Uani 1 1 d . . . . .
H72 H 1.0206 0.3403 -0.2759 0.115 Uiso 1 1 calc R U . . .
H73 H 1.0198 0.3279 -0.2026 0.115 Uiso 1 1 calc R U . . .
H74 H 0.9376 0.3621 -0.2345 0.115 Uiso 1 1 calc R U . . .
C80 C 1.0596(4) 0.2067(4) -0.2676(4) 0.094(2) Uani 1 1 d . . . . .
H80A H 1.0474 0.1658 -0.2717 0.142 Uiso 1 1 calc R U . . .
H80B H 1.0821 0.2172 -0.3075 0.142 Uiso 1 1 calc R U . . .
H80C H 1.0982 0.1992 -0.2364 0.142 Uiso 1 1 calc R U . . .
C81 C 0.8105(4) 0.1670(3) -0.1412(3) 0.0629(16) Uani 1 1 d . . . . .
H78 H 0.8657 0.1399 -0.1464 0.075 Uiso 1 1 calc R U . . .
C82 C 0.7529(5) 0.1362(4) -0.1247(3) 0.085(2) Uani 1 1 d . . . . .
H77 H 0.7697 0.0889 -0.1173 0.102 Uiso 1 1 calc R U . . .
C83 C 1.1436(4) 1.0780(3) 0.3788(3) 0.0603(16) Uani 1 1 d . . . . .
C84 C 1.1210(7) 1.0263(4) 0.4057(4) 0.115(3) Uani 1 1 d . . . . .
H85 H 1.0771 1.0178 0.3918 0.138 Uiso 1 1 calc R U . . .
C85 C 1.1651(11) 0.9864(7) 0.4545(6) 0.173(7) Uani 1 1 d . . . . .
H84 H 1.1518 0.9501 0.4723 0.208 Uiso 1 1 calc R U . . .
C86 C 1.2259(11) 1.0009(8) 0.4750(6) 0.184(10) Uani 1 1 d . . . . .
H83 H 1.2538 0.9747 0.5078 0.220 Uiso 1 1 calc R U . . .
C87 C 1.2070(4) 1.0910(4) 0.4013(3) 0.087(2) Uani 1 1 d . . . . .
H81 H 1.2220 1.1264 0.3835 0.104 Uiso 1 1 calc R U . . .
C88 C 1.0561(3) 1.2162(3) 0.3287(3) 0.0503(14) Uani 1 1 d . . . . .
C89 C 0.9961(8) 1.3566(5) 0.3462(5) 0.133(4) Uani 1 1 d . . . . .
H88 H 0.9756 1.4044 0.3511 0.160 Uiso 1 1 calc R U . . .
C90 C 1.0781(7) 1.3221(5) 0.3376(5) 0.134(4) Uani 1 1 d . . . . .
H87 H 1.1135 1.3459 0.3374 0.160 Uiso 1 1 calc R U . . .
C91 C 1.1082(4) 1.2504(3) 0.3293(4) 0.085(2) Uani 1 1 d . . . . .
H86 H 1.1641 1.2260 0.3241 0.102 Uiso 1 1 calc R U . . .
C92 C 1.1606(3) 1.1033(3) 0.2422(2) 0.0411(12) Uani 1 1 d . . . . .
H100 H 1.1896 1.1355 0.2405 0.049 Uiso 1 1 calc R U . . .
C93 C 1.1775(3) 1.0890(3) 0.1052(3) 0.0585(16) Uani 1 1 d . . . . .
C94 C 1.2969(6) 1.0899(7) 0.0438(5) 0.153(5) Uani 1 1 d . . . . .
H92 H 1.3395 1.1059 0.0370 0.183 Uiso 1 1 calc R U . . .
C95 C 1.2887(7) 1.0444(8) 0.0026(5) 0.153(6) Uani 1 1 d . . . . .
H91 H 1.3264 1.0291 -0.0322 0.184 Uiso 1 1 calc R U . . .
C96 C 1.2267(7) 1.0211(5) 0.0111(4) 0.124(4) Uani 1 1 d . . . . .
H89 H 1.2226 0.9893 -0.0171 0.149 Uiso 1 1 calc R U . . .
C97 C 1.1685(5) 1.0449(4) 0.0629(3) 0.087(2) Uani 1 1 d . . . . .
H90 H 1.1243 1.0307 0.0682 0.104 Uiso 1 1 calc R U . . .
C98 C 1.0482(4) 1.2103(3) 0.1627(3) 0.0547(15) Uani 1 1 d . . . . .
C99 C 1.0841(5) 1.2577(4) 0.1655(4) 0.100(3) Uani 1 1 d . . . . .
H99 H 1.1386 1.2437 0.1736 0.120 Uiso 1 1 calc R U . . .
C100 C 1.0382(7) 1.3279(5) 0.1561(5) 0.135(4) Uani 1 1 d . . . . .
H98 H 1.0627 1.3605 0.1562 0.162 Uiso 1 1 calc R U . . .
C101 C 0.9587(7) 1.3478(5) 0.1470(5) 0.122(4) Uani 1 1 d . . . . .
H97 H 0.9281 1.3947 0.1427 0.147 Uiso 1 1 calc R U . . .
C102 C 0.9228(5) 1.3023(5) 0.1441(4) 0.101(3) Uani 1 1 d . . . . .
H96 H 0.8681 1.3171 0.1364 0.121 Uiso 1 1 calc R U . . .
C103 C 0.9669(4) 1.2330(4) 0.1523(3) 0.0734(19) Uani 1 1 d . . . . .
H95 H 0.9414 1.2013 0.1508 0.088 Uiso 1 1 calc R U . . .
N4 N 1.2214(3) 1.0338(3) 0.2390(2) 0.0618(14) Uani 1 1 d . . . . .
C105 C 1.1971(4) 0.9760(3) 0.2514(4) 0.088(2) Uani 1 1 d . . . . .
H102 H 1.2360 0.9358 0.2303 0.132 Uiso 1 1 calc R U . . .
H103 H 1.1445 0.9858 0.2361 0.132 Uiso 1 1 calc R U . . .
H104 H 1.1944 0.9677 0.2962 0.132 Uiso 1 1 calc R U . . .
C106 C 1.3017(4) 1.0252(4) 0.2494(4) 0.112(3) Uani 1 1 d . . . . .
H106 H 1.3108 1.0138 0.2931 0.167 Uiso 1 1 calc R U . . .
H107 H 1.3103 1.0675 0.2395 0.167 Uiso 1 1 calc R U . . .
H105 H 1.3389 0.9886 0.2230 0.167 Uiso 1 1 calc R U . . .
C107 C 0.7245(4) 1.1899(3) 0.1306(3) 0.0547(15) Uani 1 1 d . . . . .
C108 C 0.7744(4) 1.1927(4) 0.0781(3) 0.078(2) Uani 1 1 d . . . . .
H112 H 0.8300 1.1672 0.0766 0.093 Uiso 1 1 calc R U . . .
C109 C 0.7404(6) 1.2340(4) 0.0274(3) 0.092(2) Uani 1 1 d . . . . .
H111 H 0.7733 1.2355 -0.0088 0.111 Uiso 1 1 calc R U . . .
C110 C 0.6589(6) 1.2725(5) 0.0305(4) 0.106(3) Uani 1 1 d . . . . .
H110 H 0.6366 1.2998 -0.0038 0.127 Uiso 1 1 calc R U . . .
C111 C 0.6102(5) 1.2714(5) 0.0824(4) 0.111(3) Uani 1 1 d . . . . .
H109 H 0.5548 1.2980 0.0840 0.133 Uiso 1 1 calc R U . . .
C112 C 0.6426(4) 1.2306(4) 0.1335(4) 0.091(2) Uani 1 1 d . . . . .
H108 H 0.6094 1.2306 0.1699 0.109 Uiso 1 1 calc R U . . .
C113 C 0.7235(3) 1.1730(3) 0.2689(2) 0.0437(13) Uani 1 1 d . . . . .
H124 H 0.6666 1.1767 0.2728 0.052 Uiso 1 1 calc R U . . .
C114 C 0.7490(3) 1.1638(3) 0.4058(2) 0.0443(13) Uani 1 1 d . . . . .
C115 C 0.8105(4) 1.1738(3) 0.4344(3) 0.0630(16) Uani 1 1 d . . . . .
H117 H 0.8635 1.1568 0.4156 0.076 Uiso 1 1 calc R U . . .
C116 C 0.7934(5) 1.2095(4) 0.4916(3) 0.081(2) Uani 1 1 d . . . . .
H116 H 0.8347 1.2175 0.5103 0.097 Uiso 1 1 calc R U . . .
C117 C 0.7169(5) 1.2327(3) 0.5200(3) 0.077(2) Uani 1 1 d . . . . .
H115 H 0.7060 1.2563 0.5583 0.092 Uiso 1 1 calc R U . . .
C118 C 0.6564(4) 1.2217(4) 0.4928(3) 0.082(2) Uani 1 1 d . . . . .
H114 H 0.6042 1.2368 0.5131 0.098 Uiso 1 1 calc R U . . .
C119 C 0.6711(3) 1.1885(3) 0.4359(3) 0.0672(18) Uani 1 1 d . . . . .
H113 H 0.6286 1.1824 0.4171 0.081 Uiso 1 1 calc R U . . .
C120 C 0.7356(3) 1.0463(3) 0.3447(2) 0.0448(13) Uani 1 1 d . . . . .
C121 C 0.7651(5) 0.9268(3) 0.3661(4) 0.087(2) Uani 1 1 d . . . . .
H120 H 0.8030 0.8825 0.3720 0.104 Uiso 1 1 calc R U . . .
C122 C 0.6273(4) 1.0033(4) 0.3624(3) 0.0758(19) Uani 1 1 d . . . . .
H119 H 0.5720 1.0110 0.3655 0.091 Uiso 1 1 calc R U . . .
C123 C 0.6535(3) 1.0576(3) 0.3489(3) 0.0588(16) Uani 1 1 d . . . . .
H118 H 0.6157 1.1018 0.3426 0.071 Uiso 1 1 calc R U . . .
C124 C 0.7966(4) 1.2544(3) 0.2704(4) 0.090(2) Uani 1 1 d . . . . .
H121 H 0.8106 1.2539 0.3132 0.135 Uiso 1 1 calc R U . . .
H123 H 0.7901 1.2985 0.2516 0.135 Uiso 1 1 calc R U . . .
H122 H 0.8392 1.2186 0.2466 0.135 Uiso 1 1 calc R U . . .
C125 C 0.7381(4) 1.0576(3) 0.1856(2) 0.0546(15) Uani 1 1 d . . . . .
C126 C 0.6572(4) 1.0663(4) 0.1874(4) 0.084(2) Uani 1 1 d . . . . .
H129 H 0.6173 1.1103 0.1923 0.100 Uiso 1 1 calc R U . . .
C127 C 0.6350(5) 1.0098(5) 0.1818(4) 0.104(3) Uani 1 1 d . . . . .
H125 H 0.5802 1.0163 0.1821 0.125 Uiso 1 1 calc R U . . .
C128 C 0.6918(6) 0.9452(5) 0.1757(4) 0.098(3) Uani 1 1 d . . . . .
H126 H 0.6765 0.9073 0.1723 0.118 Uiso 1 1 calc R U . . .
C129 C 0.7718(6) 0.9366(4) 0.1748(4) 0.097(3) Uani 1 1 d . . . . .
H127 H 0.8114 0.8923 0.1708 0.116 Uiso 1 1 calc R U . . .
C130 C 0.7953(4) 0.9932(3) 0.1798(3) 0.0743(19) Uani 1 1 d . . . . .
H128 H 0.8502 0.9866 0.1791 0.089 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 O4 2.128(4) . ?
Mn1 O1 2.134(4) . ?
Mn1 O2 2.135(3) . ?
Mn1 O3 2.152(4) . ?
Mn1 Cl1 2.3643(18) . ?
Cl2 Mn2 2.3549(17) . ?
Mn2 O10 2.112(4) . ?
Mn2 O7 2.122(4) . ?
Mn2 O8 2.131(3) . ?
Mn2 O9 2.156(4) . ?
Cl3 Mn3 2.372(2) . ?
Mn3 Cl5 2.306(3) . ?
Mn3 Cl4 2.335(2) . ?
Mn3 Cl6 2.381(3) 1_566 ?
P1 O1 1.495(4) . ?
P1 C7 1.804(6) . ?
P1 C1 1.801(6) . ?
P1 C12 1.853(5) . ?
P2 O2 1.497(4) . ?
P2 C13 1.788(6) . ?
P2 C51' 1.796(6) . ?
P2 C12 1.862(5) . ?
P3 O3 1.493(4) . ?
P3 C24 1.784(6) . ?
P3 C30 1.807(6) . ?
P3 C36 1.866(5) . ?
P4 O4 1.493(4) . ?
P4 C44 1.805(6) . ?
P4 C38 1.799(7) . ?
P4 C36 1.855(6) . ?
P5 O6 1.497(4) . ?
P5 C56 1.805(6) . ?
P5 C65 1.817(6) . ?
P5 C57 1.846(5) . ?
P6 O5 1.482(4) . ?
P6 C58 1.812(6) . ?
P6 C70 1.819(6) . ?
P6 C57 1.858(5) . ?
P7 O10 1.495(4) . ?
P7 C83 1.792(6) . ?
P7 C88 1.796(6) . ?
P7 C92 1.862(5) . ?
P8 O9 1.497(4) . ?
P8 C98 1.786(6) . ?
P8 C93 1.808(6) . ?
P8 C92 1.860(5) . ?
P9 O7 1.499(4) . ?
P9 C125 1.801(6) . ?
P9 C107 1.797(6) . ?
P9 C113 1.854(5) . ?
P10 O8 1.494(3) . ?
P10 C114 1.792(5) . ?
P10 C120 1.805(5) . ?
P10 C113 1.862(5) . ?
Cl6 Mn3 2.381(3) 1_544 ?
C137 C134 1.366(11) . ?
C137 C88 1.374(8) . ?
C137 H13D 0.9300 . ?
C136 N5 1.409(8) . ?
C136 H13A 0.9600 . ?
C136 H13B 0.9600 . ?
C136 H13C 0.9600 . ?
C50' C9 1.353(13) . ?
C50' C8 1.404(10) . ?
C50' H50A 0.9300 . ?
C51' C50 1.377(8) . ?
C51' C22 1.366(8) . ?
C50 C19 1.385(10) . ?
C50 H50B 0.9300 . ?
N2 C23 1.424(7) . ?
N2 C52' 1.423(8) . ?
N2 C12 1.446(6) . ?
C52' H52A 0.9600 . ?
C52' H52B 0.9600 . ?
C52' H52C 0.9600 . ?
C135 C86 1.352(19) . ?
C135 C87 1.382(11) . ?
C135 H13E 0.9300 . ?
C134 C89 1.353(13) . ?
C134 H13F 0.9300 . ?
C133 C94 1.379(11) . ?
C133 C93 1.390(9) . ?
C133 H13G 0.9300 . ?
C132 C120 1.367(7) . ?
C132 C121 1.387(9) . ?
C132 H13H 0.9300 . ?
C131 C122 1.368(9) . ?
C131 C121 1.378(9) . ?
C131 H13I 0.9300 . ?
N5 C124 1.412(7) . ?
N5 C113 1.448(7) . ?
C1 C2 1.376(8) . ?
C1 C6 1.380(8) . ?
C2 C3 1.398(9) . ?
C2 H5 0.9300 . ?
C3 C4 1.357(10) . ?
C3 H4 0.9300 . ?
C4 C5 1.369(10) . ?
C4 H3 0.9300 . ?
C5 C6 1.372(9) . ?
C5 H2 0.9300 . ?
C6 H1 0.9300 . ?
C7 C11 1.368(8) . ?
C7 C8 1.381(9) . ?
C8 H9 0.9300 . ?
C9 C10 1.334(13) . ?
C9 H8 0.9300 . ?
C10 C11 1.401(10) . ?
C10 H7 0.9300 . ?
C11 H6 0.9300 . ?
C12 H21 0.9800 . ?
C13 C18 1.375(8) . ?
C13 C14 1.392(8) . ?
C14 C15 1.386(9) . ?
C14 H10 0.9300 . ?
C15 C16 1.379(11) . ?
C15 H11 0.9300 . ?
C16 C17 1.357(11) . ?
C16 H14 0.9300 . ?
C17 C18 1.388(9) . ?
C17 H13 0.9300 . ?
C18 H12 0.9300 . ?
C19 C20 1.336(12) . ?
C19 H18 0.9300 . ?
C20 C21 1.337(12) . ?
C20 H15 0.9300 . ?
C21 C22 1.411(10) . ?
C21 H16 0.9300 . ?
C22 H17 0.9300 . ?
C23 H22 0.9600 . ?
C23 H23 0.9600 . ?
C23 H24 0.9600 . ?
C24 C29 1.379(8) . ?
C24 C25 1.384(9) . ?
C25 C26 1.384(10) . ?
C25 H29 0.9300 . ?
C26 C27 1.363(12) . ?
C26 H25 0.9300 . ?
C27 C28 1.349(12) . ?
C27 H26 0.9300 . ?
C28 C29 1.387(10) . ?
C28 H28 0.9300 . ?
C29 H27 0.9300 . ?
C30 C31 1.370(9) . ?
C30 C35 1.399(9) . ?
C31 C32 1.398(11) . ?
C31 H34 0.9300 . ?
C32 C33 1.356(13) . ?
C32 H33 0.9300 . ?
C33 C34 1.339(14) . ?
C33 H32 0.9300 . ?
C34 C35 1.397(11) . ?
C34 H31 0.9300 . ?
C35 H30 0.9300 . ?
C36 N1 1.444(7) . ?
C36 H46 0.9800 . ?
C38 C43 1.372(9) . ?
C38 C39 1.383(9) . ?
C39 C40 1.396(10) . ?
C39 H40 0.9300 . ?
C40 C41 1.359(12) . ?
C40 H39 0.9300 . ?
C41 C42 1.361(12) . ?
C41 H36 0.9300 . ?
C42 C43 1.376(10) . ?
C42 H38 0.9300 . ?
C43 H37 0.9300 . ?
C44 C49 1.379(9) . ?
C44 C45 1.371(9) . ?
C45 C46 1.406(10) . ?
C45 H45 0.9300 . ?
C46 C47 1.342(12) . ?
C46 H44 0.9300 . ?
C47 C48 1.351(12) . ?
C47 H43 0.9300 . ?
C48 C49 1.414(10) . ?
C48 H42 0.9300 . ?
C49 H41 0.9300 . ?
N1 C52 1.397(9) . ?
N1 C51 1.415(9) . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C52 H52D 0.9600 . ?
C52 H52E 0.9600 . ?
C52 H52F 0.9600 . ?
C53 C54 1.352(12) . ?
C53 C66 1.326(12) . ?
C53 H51 0.9300 . ?
C54 C55 1.416(11) . ?
C54 H57 0.9300 . ?
C55 C56 1.358(8) . ?
C55 H58 0.9300 . ?
C56 C67 1.376(8) . ?
C57 N3 1.454(6) . ?
C57 H71 0.9800 . ?
C58 C59 1.363(8) . ?
C58 C76 1.397(8) . ?
C59 C60 1.415(9) . ?
C59 H67 0.9300 . ?
C60 C61 1.361(10) . ?
C60 H68 0.9300 . ?
C61 C77 1.341(10) . ?
C61 H52 0.9300 . ?
C62 C63 1.345(10) . ?
C62 C82 1.383(10) . ?
C62 H53 0.9300 . ?
C63 C64 1.348(9) . ?
C63 H79 0.9300 . ?
C64 C65 1.384(8) . ?
C64 H54 0.9300 . ?
C65 C81 1.376(8) . ?
C66 C67 1.372(9) . ?
C66 H56 0.9300 . ?
C67 H55 0.9300 . ?
C70 C75 1.365(8) . ?
C70 C71 1.361(8) . ?
C71 C72 1.396(10) . ?
C71 H66 0.9300 . ?
C72 C73 1.354(12) . ?
C72 H62 0.9300 . ?
C73 C74 1.370(11) . ?
C73 H63 0.9300 . ?
C74 C75 1.378(9) . ?
C74 H64 0.9300 . ?
C75 H65 0.9300 . ?
C76 C77 1.387(9) . ?
C76 H70 0.9300 . ?
C77 H69 0.9300 . ?
N3 C80 1.375(7) . ?
N3 C79 1.438(7) . ?
C79 H72 0.9600 . ?
C79 H73 0.9600 . ?
C79 H74 0.9600 . ?
C80 H80A 0.9600 . ?
C80 H80B 0.9600 . ?
C80 H80C 0.9600 . ?
C81 C82 1.408(9) . ?
C81 H78 0.9300 . ?
C82 H77 0.9300 . ?
C83 C84 1.373(10) . ?
C83 C87 1.373(9) . ?
C84 C85 1.406(15) . ?
C84 H85 0.9300 . ?
C85 C86 1.33(2) . ?
C85 H84 0.9300 . ?
C86 H83 0.9300 . ?
C87 H81 0.9300 . ?
C88 C91 1.358(8) . ?
C89 C90 1.361(13) . ?
C89 H88 0.9300 . ?
C90 C91 1.397(10) . ?
C90 H87 0.9300 . ?
C91 H86 0.9300 . ?
C92 N4 1.449(6) . ?
C92 H100 0.9800 . ?
C93 C97 1.359(9) . ?
C94 C95 1.362(16) . ?
C94 H92 0.9300 . ?
C95 C96 1.352(15) . ?
C95 H91 0.9300 . ?
C96 C97 1.408(11) . ?
C96 H89 0.9300 . ?
C97 H90 0.9300 . ?
C98 C99 1.361(9) . ?
C98 C103 1.377(8) . ?
C99 C100 1.403(11) . ?
C99 H99 0.9300 . ?
C100 C101 1.342(13) . ?
C100 H98 0.9300 . ?
C101 C102 1.327(12) . ?
C101 H97 0.9300 . ?
C102 C103 1.375(10) . ?
C102 H96 0.9300 . ?
C103 H95 0.9300 . ?
N4 C106 1.402(8) . ?
N4 C105 1.430(8) . ?
C105 H102 0.9600 . ?
C105 H103 0.9600 . ?
C105 H104 0.9600 . ?
C106 H106 0.9600 . ?
C106 H107 0.9600 . ?
C106 H105 0.9600 . ?
C107 C108 1.376(8) . ?
C107 C112 1.381(8) . ?
C108 C109 1.388(9) . ?
C108 H112 0.9300 . ?
C109 C110 1.367(11) . ?
C109 H111 0.9300 . ?
C110 C111 1.346(11) . ?
C110 H110 0.9300 . ?
C111 C112 1.383(9) . ?
C111 H109 0.9300 . ?
C112 H108 0.9300 . ?
C113 H124 0.9800 . ?
C114 C115 1.373(7) . ?
C114 C119 1.387(7) . ?
C115 C116 1.392(9) . ?
C115 H117 0.9300 . ?
C116 C117 1.353(9) . ?
C116 H116 0.9300 . ?
C117 C118 1.352(9) . ?
C117 H115 0.9300 . ?
C118 C119 1.365(8) . ?
C118 H114 0.9300 . ?
C119 H113 0.9300 . ?
C120 C123 1.381(7) . ?
C121 H120 0.9300 . ?
C122 C123 1.384(8) . ?
C122 H119 0.9300 . ?
C123 H118 0.9300 . ?
C124 H121 0.9600 . ?
C124 H123 0.9600 . ?
C124 H122 0.9600 . ?
C125 C130 1.352(8) . ?
C125 C126 1.374(8) . ?
C126 C127 1.381(10) . ?
C126 H129 0.9300 . ?
C127 C128 1.351(11) . ?
C127 H125 0.9300 . ?
C128 C129 1.360(11) . ?
C128 H126 0.9300 . ?
C129 C130 1.394(10) . ?
C129 H127 0.9300 . ?
C130 H128 0.9300 . ?

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
O4 Mn1 O1 87.39(15) . . ?
O4 Mn1 O2 152.31(16) . . ?
O1 Mn1 O2 84.81(13) . . ?
O4 Mn1 O3 83.17(14) . . ?
O1 Mn1 O3 134.62(15) . . ?
O2 Mn1 O3 83.57(14) . . ?
O4 Mn1 Cl1 103.00(13) . . ?
O1 Mn1 Cl1 111.35(11) . . ?
O2 Mn1 Cl1 104.59(11) . . ?
O3 Mn1 Cl1 114.02(12) . . ?
O10 Mn2 O7 134.98(17) . . ?
O10 Mn2 O8 84.05(14) . . ?
O7 Mn2 O8 84.66(13) . . ?
O10 Mn2 O9 84.15(14) . . ?
O7 Mn2 O9 91.99(14) . . ?
O8 Mn2 O9 159.58(15) . . ?
O10 Mn2 Cl2 114.53(14) . . ?
O7 Mn2 Cl2 110.38(12) . . ?
O8 Mn2 Cl2 101.04(12) . . ?
O9 Mn2 Cl2 99.01(12) . . ?
Cl5 Mn3 Cl4 109.68(12) . . ?
Cl5 Mn3 Cl3 109.40(13) . . ?
Cl4 Mn3 Cl3 111.20(11) . . ?
Cl5 Mn3 Cl6 109.78(16) . 1_566 ?
Cl4 Mn3 Cl6 110.37(11) . 1_566 ?
Cl3 Mn3 Cl6 106.35(10) . 1_566 ?
O1 P1 C7 109.8(3) . . ?
O1 P1 C1 110.9(3) . . ?
C7 P1 C1 108.1(3) . . ?
O1 P1 C12 112.6(2) . . ?
C7 P1 C12 105.8(3) . . ?
C1 P1 C12 109.5(3) . . ?
O2 P2 C13 111.2(3) . . ?
O2 P2 C51' 109.5(3) . . ?
C13 P2 C51' 108.9(3) . . ?
O2 P2 C12 112.5(2) . . ?
C13 P2 C12 108.2(2) . . ?
C51' P2 C12 106.4(2) . . ?
O3 P3 C24 111.4(3) . . ?
O3 P3 C30 109.4(3) . . ?
C24 P3 C30 109.5(3) . . ?
O3 P3 C36 111.9(2) . . ?
C24 P3 C36 108.1(3) . . ?
C30 P3 C36 106.5(3) . . ?
O4 P4 C44 110.0(3) . . ?
O4 P4 C38 111.4(3) . . ?
C44 P4 C38 108.9(3) . . ?
O4 P4 C36 112.1(2) . . ?
C44 P4 C36 107.1(3) . . ?
C38 P4 C36 107.1(3) . . ?
O6 P5 C56 111.5(3) . . ?
O6 P5 C65 111.7(3) . . ?
C56 P5 C65 106.6(3) . . ?
O6 P5 C57 114.3(2) . . ?
C56 P5 C57 104.6(2) . . ?
C65 P5 C57 107.6(2) . . ?
O5 P6 C58 111.0(3) . . ?
O5 P6 C70 110.7(3) . . ?
C58 P6 C70 108.0(3) . . ?
O5 P6 C57 113.3(2) . . ?
C58 P6 C57 110.3(2) . . ?
C70 P6 C57 103.1(2) . . ?
O10 P7 C83 110.3(3) . . ?
O10 P7 C88 110.0(2) . . ?
C83 P7 C88 109.6(3) . . ?
O10 P7 C92 111.6(2) . . ?
C83 P7 C92 107.0(2) . . ?
C88 P7 C92 108.1(2) . . ?
O9 P8 C98 110.3(3) . . ?
O9 P8 C93 110.5(3) . . ?
C98 P8 C93 108.9(3) . . ?
O9 P8 C92 112.8(2) . . ?
C98 P8 C92 109.2(2) . . ?
C93 P8 C92 105.0(2) . . ?
O7 P9 C125 111.9(3) . . ?
O7 P9 C107 110.7(3) . . ?
C125 P9 C107 107.0(3) . . ?
O7 P9 C113 112.4(2) . . ?
C125 P9 C113 107.2(3) . . ?
C107 P9 C113 107.4(3) . . ?
O8 P10 C114 109.8(2) . . ?
O8 P10 C120 111.1(2) . . ?
C114 P10 C120 107.1(2) . . ?
O8 P10 C113 110.9(2) . . ?
C114 P10 C113 108.4(2) . . ?
C120 P10 C113 109.4(2) . . ?
P1 O1 Mn1 136.7(2) . . ?
P2 O2 Mn1 140.6(2) . . ?
P3 O3 Mn1 136.2(2) . . ?
P8 O9 Mn2 135.3(2) . . ?
P9 O7 Mn2 137.6(2) . . ?
P10 O8 Mn2 142.8(2) . . ?
P7 O10 Mn2 144.9(2) . . ?
C134 C137 C88 120.9(8) . . ?
C134 C137 H13D 119.6 . . ?
C88 C137 H13D 119.6 . . ?
N5 C136 H13A 109.5 . . ?
N5 C136 H13B 109.5 . . ?
H13A C136 H13B 109.5 . . ?
N5 C136 H13C 109.5 . . ?
H13A C136 H13C 109.5 . . ?
H13B C136 H13C 109.5 . . ?
C9 C50' C8 120.1(9) . . ?
C9 C50' H50A 120.0 . . ?
C8 C50' H50A 120.0 . . ?
C50 C51' C22 119.4(6) . . ?
C50 C51' P2 122.4(5) . . ?
C22 C51' P2 118.2(5) . . ?
C51' C50 C19 120.4(8) . . ?
C51' C50 H50B 119.8 . . ?
C19 C50 H50B 119.8 . . ?
C23 N2 C52' 117.9(5) . . ?
C23 N2 C12 119.6(5) . . ?
C52' N2 C12 119.4(5) . . ?
N2 C52' H52A 109.5 . . ?
N2 C52' H52B 109.5 . . ?
H52A C52' H52B 109.5 . . ?
N2 C52' H52C 109.5 . . ?
H52A C52' H52C 109.5 . . ?
H52B C52' H52C 109.5 . . ?
C86 C135 C87 118.4(13) . . ?
C86 C135 H13E 120.8 . . ?
C87 C135 H13E 120.8 . . ?
C137 C134 C89 119.6(8) . . ?
C137 C134 H13F 120.2 . . ?
C89 C134 H13F 120.2 . . ?
C94 C133 C93 119.7(9) . . ?
C94 C133 H13G 120.2 . . ?
C93 C133 H13G 120.2 . . ?
C120 C132 C121 119.7(6) . . ?
C120 C132 H13H 120.1 . . ?
C121 C132 H13H 120.1 . . ?
C122 C131 C121 120.1(7) . . ?
C122 C131 H13I 119.9 . . ?
C121 C131 H13I 119.9 . . ?
C124 N5 C136 116.0(5) . . ?
C124 N5 C113 120.5(5) . . ?
C136 N5 C113 119.8(5) . . ?
C2 C1 C6 119.4(6) . . ?
C2 C1 P1 117.6(5) . . ?
C6 C1 P1 122.9(5) . . ?
C1 C2 C3 120.4(7) . . ?
C1 C2 H5 119.8 . . ?
C3 C2 H5 119.8 . . ?
C4 C3 C2 118.5(7) . . ?
C4 C3 H4 120.8 . . ?
C2 C3 H4 120.8 . . ?
C3 C4 C5 122.1(7) . . ?
C3 C4 H3 119.0 . . ?
C5 C4 H3 119.0 . . ?
C6 C5 C4 119.2(7) . . ?
C6 C5 H2 120.4 . . ?
C4 C5 H2 120.4 . . ?
C5 C6 C1 120.5(7) . . ?
C5 C6 H1 119.7 . . ?
C1 C6 H1 119.8 . . ?
C11 C7 C8 120.5(6) . . ?
C11 C7 P1 117.5(5) . . ?
C8 C7 P1 122.0(5) . . ?
C7 C8 C50' 118.5(8) . . ?
C7 C8 H9 120.8 . . ?
C50' C8 H9 120.8 . . ?
C50' C9 C10 121.5(9) . . ?
C50' C9 H8 119.2 . . ?
C10 C9 H8 119.2 . . ?
C9 C10 C11 120.1(9) . . ?
C9 C10 H7 119.9 . . ?
C11 C10 H7 119.9 . . ?
C7 C11 C10 119.4(8) . . ?
C7 C11 H6 120.3 . . ?
C10 C11 H6 120.3 . . ?
N2 C12 P1 113.8(4) . . ?
N2 C12 P2 110.8(3) . . ?
P1 C12 P2 109.2(3) . . ?
N2 C12 H21 107.6 . . ?
P1 C12 H21 107.6 . . ?
P2 C12 H21 107.6 . . ?
C18 C13 C14 119.2(6) . . ?
C18 C13 P2 118.1(5) . . ?
C14 C13 P2 122.6(5) . . ?
C15 C14 C13 120.1(7) . . ?
C15 C14 H10 120.0 . . ?
C13 C14 H10 120.0 . . ?
C14 C15 C16 119.6(7) . . ?
C14 C15 H11 120.2 . . ?
C16 C15 H11 120.2 . . ?
C17 C16 C15 120.6(7) . . ?
C17 C16 H14 119.7 . . ?
C15 C16 H14 119.7 . . ?
C16 C17 C18 120.3(7) . . ?
C16 C17 H13 119.9 . . ?
C18 C17 H13 119.9 . . ?
C13 C18 C17 120.3(7) . . ?
C13 C18 H12 119.9 . . ?
C17 C18 H12 119.9 . . ?
C20 C19 C50 119.9(9) . . ?
C20 C19 H18 120.1 . . ?
C50 C19 H18 120.1 . . ?
C19 C20 C21 120.9(8) . . ?
C19 C20 H15 119.5 . . ?
C21 C20 H15 119.5 . . ?
C20 C21 C22 120.9(9) . . ?
C20 C21 H16 119.5 . . ?
C22 C21 H16 119.5 . . ?
C51' C22 C21 118.5(8) . . ?
C51' C22 H17 120.8 . . ?
C21 C22 H17 120.8 . . ?
N2 C23 H22 109.5 . . ?
N2 C23 H23 109.5 . . ?
H22 C23 H23 109.5 . . ?
N2 C23 H24 109.5 . . ?
H22 C23 H24 109.5 . . ?
H23 C23 H24 109.5 . . ?
C29 C24 C25 118.2(6) . . ?
C29 C24 P3 117.2(5) . . ?
C25 C24 P3 124.5(5) . . ?
C26 C25 C24 120.7(8) . . ?
C26 C25 H29 119.6 . . ?
C24 C25 H29 119.6 . . ?
C27 C26 C25 119.0(9) . . ?
C27 C26 H25 120.5 . . ?
C25 C26 H25 120.5 . . ?
C28 C27 C26 122.0(9) . . ?
C28 C27 H26 119.0 . . ?
C26 C27 H26 119.0 . . ?
C27 C28 C29 118.9(9) . . ?
C27 C28 H28 120.5 . . ?
C29 C28 H28 120.5 . . ?
C24 C29 C28 121.1(7) . . ?
C24 C29 H27 119.5 . . ?
C28 C29 H27 119.5 . . ?
C31 C30 C35 119.1(7) . . ?
C31 C30 P3 118.0(6) . . ?
C35 C30 P3 122.8(5) . . ?
C30 C31 C32 120.3(8) . . ?
C30 C31 H34 119.8 . . ?
C32 C31 H34 119.8 . . ?
C33 C32 C31 119.5(10) . . ?
C33 C32 H33 120.2 . . ?
C31 C32 H33 120.2 . . ?
C34 C33 C32 121.4(10) . . ?
C34 C33 H32 119.3 . . ?
C32 C33 H32 119.3 . . ?
C33 C34 C35 120.6(10) . . ?
C33 C34 H31 119.7 . . ?
C35 C34 H31 119.7 . . ?
C34 C35 C30 119.0(8) . . ?
C34 C35 H30 120.5 . . ?
C30 C35 H30 120.5 . . ?
N1 C36 P4 113.5(4) . . ?
N1 C36 P3 113.6(4) . . ?
P4 C36 P3 108.1(3) . . ?
N1 C36 H46 107.1 . . ?
P4 C36 H46 107.1 . . ?
P3 C36 H46 107.1 . . ?
P4 O4 Mn1 144.5(2) . . ?
C43 C38 C39 119.3(7) . . ?
C43 C38 P4 122.6(6) . . ?
C39 C38 P4 118.0(6) . . ?
C38 C39 C40 119.6(8) . . ?
C38 C39 H40 120.2 . . ?
C40 C39 H40 120.2 . . ?
C41 C40 C39 119.8(8) . . ?
C41 C40 H39 120.1 . . ?
C39 C40 H39 120.1 . . ?
C42 C41 C40 120.7(9) . . ?
C42 C41 H36 119.6 . . ?
C40 C41 H36 119.6 . . ?
C41 C42 C43 120.0(9) . . ?
C41 C42 H38 120.0 . . ?
C43 C42 H38 120.0 . . ?
C42 C43 C38 120.5(8) . . ?
C42 C43 H37 119.7 . . ?
C38 C43 H37 119.7 . . ?
C49 C44 C45 120.3(6) . . ?
C49 C44 P4 123.1(6) . . ?
C45 C44 P4 116.6(5) . . ?
C44 C45 C46 119.8(8) . . ?
C44 C45 H45 120.1 . . ?
C46 C45 H45 120.1 . . ?
C47 C46 C45 119.8(9) . . ?
C47 C46 H44 120.1 . . ?
C45 C46 H44 120.1 . . ?
C48 C47 C46 121.2(9) . . ?
C48 C47 H43 119.4 . . ?
C46 C47 H43 119.4 . . ?
C47 C48 C49 120.5(9) . . ?
C47 C48 H42 119.7 . . ?
C49 C48 H42 119.7 . . ?
C44 C49 C48 118.3(8) . . ?
C44 C49 H41 120.9 . . ?
C48 C49 H41 120.9 . . ?
C52 N1 C51 119.1(6) . . ?
C52 N1 C36 119.9(7) . . ?
C51 N1 C36 119.3(6) . . ?
N1 C51 H51A 109.5 . . ?
N1 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
N1 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
N1 C52 H52D 109.5 . . ?
N1 C52 H52E 109.5 . . ?
H52D C52 H52E 109.5 . . ?
N1 C52 H52F 109.5 . . ?
H52D C52 H52F 109.5 . . ?
H52E C52 H52F 109.5 . . ?
C54 C53 C66 120.3(8) . . ?
C54 C53 H51 119.8 . . ?
C66 C53 H51 119.8 . . ?
C53 C54 C55 120.1(8) . . ?
C53 C54 H57 120.0 . . ?
C55 C54 H57 120.0 . . ?
C56 C55 C54 119.5(8) . . ?
C56 C55 H58 120.3 . . ?
C54 C55 H58 120.3 . . ?
C55 C56 C67 118.2(6) . . ?
C55 C56 P5 118.6(5) . . ?
C67 C56 P5 123.2(5) . . ?
N3 C57 P5 113.1(4) . . ?
N3 C57 P6 108.6(4) . . ?
P5 C57 P6 114.7(3) . . ?
N3 C57 H71 106.7 . . ?
P5 C57 H71 106.7 . . ?
P6 C57 H71 106.7 . . ?
C59 C58 C76 119.0(6) . . ?
C59 C58 P6 124.7(4) . . ?
C76 C58 P6 116.3(5) . . ?
C58 C59 C60 120.2(7) . . ?
C58 C59 H67 119.9 . . ?
C60 C59 H67 119.9 . . ?
C61 C60 C59 118.6(7) . . ?
C61 C60 H68 120.7 . . ?
C59 C60 H68 120.7 . . ?
C77 C61 C60 122.3(7) . . ?
C77 C61 H52 118.9 . . ?
C60 C61 H52 118.9 . . ?
C63 C62 C82 119.8(7) . . ?
C63 C62 H53 120.1 . . ?
C82 C62 H53 120.1 . . ?
C64 C63 C62 121.9(7) . . ?
C64 C63 H79 119.1 . . ?
C62 C63 H79 119.1 . . ?
C63 C64 C65 120.3(7) . . ?
C63 C64 H54 119.9 . . ?
C65 C64 H54 119.9 . . ?
C64 C65 C81 119.4(6) . . ?
C64 C65 P5 118.1(5) . . ?
C81 C65 P5 122.4(4) . . ?
C53 C66 C67 120.5(9) . . ?
C53 C66 H56 119.7 . . ?
C67 C66 H56 119.7 . . ?
C66 C67 C56 121.4(7) . . ?
C66 C67 H55 119.3 . . ?
C56 C67 H55 119.3 . . ?
C75 C70 C71 119.7(6) . . ?
C75 C70 P6 123.2(5) . . ?
C71 C70 P6 117.0(5) . . ?
C70 C71 C72 119.8(8) . . ?
C70 C71 H66 120.1 . . ?
C72 C71 H66 120.1 . . ?
C73 C72 C71 120.7(8) . . ?
C73 C72 H62 119.7 . . ?
C71 C72 H62 119.7 . . ?
C74 C73 C72 119.0(8) . . ?
C74 C73 H63 120.5 . . ?
C72 C73 H63 120.5 . . ?
C73 C74 C75 120.7(8) . . ?
C73 C74 H64 119.6 . . ?
C75 C74 H64 119.6 . . ?
C70 C75 C74 120.1(7) . . ?
C70 C75 H65 119.9 . . ?
C74 C75 H65 119.9 . . ?
C77 C76 C58 120.2(7) . . ?
C77 C76 H70 119.9 . . ?
C58 C76 H70 119.9 . . ?
C61 C77 C76 119.6(7) . . ?
C61 C77 H69 120.2 . . ?
C76 C77 H69 120.2 . . ?
C80 N3 C79 119.8(5) . . ?
C80 N3 C57 120.5(5) . . ?
C79 N3 C57 119.6(5) . . ?
N3 C79 H72 109.5 . . ?
N3 C79 H73 109.5 . . ?
H72 C79 H73 109.5 . . ?
N3 C79 H74 109.5 . . ?
H72 C79 H74 109.5 . . ?
H73 C79 H74 109.5 . . ?
N3 C80 H80A 109.5 . . ?
N3 C80 H80B 109.5 . . ?
H80A C80 H80B 109.5 . . ?
N3 C80 H80C 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C65 C81 C82 119.4(6) . . ?
C65 C81 H78 120.3 . . ?
C82 C81 H78 120.3 . . ?
C62 C82 C81 119.2(7) . . ?
C62 C82 H77 120.4 . . ?
C81 C82 H77 120.4 . . ?
C84 C83 C87 119.5(7) . . ?
C84 C83 P7 117.4(6) . . ?
C87 C83 P7 123.1(5) . . ?
C83 C84 C85 119.1(11) . . ?
C83 C84 H85 120.5 . . ?
C85 C84 H85 120.5 . . ?
C86 C85 C84 119.4(15) . . ?
C86 C85 H84 120.3 . . ?
C84 C85 H84 120.3 . . ?
C85 C86 C135 122.9(15) . . ?
C85 C86 H83 118.5 . . ?
C135 C86 H83 118.5 . . ?
C83 C87 C135 120.7(9) . . ?
C83 C87 H81 119.6 . . ?
C135 C87 H81 119.6 . . ?
C91 C88 C137 119.1(6) . . ?
C91 C88 P7 123.7(4) . . ?
C137 C88 P7 117.2(5) . . ?
C90 C89 C134 121.2(8) . . ?
C90 C89 H88 119.4 . . ?
C134 C89 H88 119.4 . . ?
C89 C90 C91 118.8(9) . . ?
C89 C90 H87 120.6 . . ?
C91 C90 H87 120.6 . . ?
C88 C91 C90 120.3(7) . . ?
C88 C91 H86 119.8 . . ?
C90 C91 H86 119.8 . . ?
N4 C92 P7 116.2(4) . . ?
N4 C92 P8 109.1(4) . . ?
P7 C92 P8 109.0(2) . . ?
N4 C92 H100 107.4 . . ?
P7 C92 H100 107.4 . . ?
P8 C92 H100 107.4 . . ?
C97 C93 C133 120.3(7) . . ?
C97 C93 P8 118.4(5) . . ?
C133 C93 P8 121.2(6) . . ?
C133 C94 C95 119.7(11) . . ?
C133 C94 H92 120.1 . . ?
C95 C94 H92 120.1 . . ?
C96 C95 C94 121.3(10) . . ?
C96 C95 H91 119.4 . . ?
C94 C95 H91 119.4 . . ?
C95 C96 C97 119.8(11) . . ?
C95 C96 H89 120.1 . . ?
C97 C96 H89 120.1 . . ?
C93 C97 C96 119.2(9) . . ?
C93 C97 H90 120.4 . . ?
C96 C97 H90 120.4 . . ?
C99 C98 C103 118.7(6) . . ?
C99 C98 P8 123.3(5) . . ?
C103 C98 P8 117.9(5) . . ?
C98 C99 C100 119.5(7) . . ?
C98 C99 H99 120.3 . . ?
C100 C99 H99 120.3 . . ?
C101 C100 C99 119.7(9) . . ?
C101 C100 H98 120.2 . . ?
C99 C100 H98 120.2 . . ?
C102 C101 C100 121.6(9) . . ?
C102 C101 H97 119.2 . . ?
C100 C101 H97 119.2 . . ?
C101 C102 C103 119.8(8) . . ?
C101 C102 H96 120.1 . . ?
C103 C102 H96 120.1 . . ?
C98 C103 C102 120.7(7) . . ?
C98 C103 H95 119.6 . . ?
C102 C103 H95 119.6 . . ?
C106 N4 C105 117.6(6) . . ?
C106 N4 C92 117.8(6) . . ?
C105 N4 C92 119.6(5) . . ?
N4 C105 H102 109.5 . . ?
N4 C105 H103 109.5 . . ?
H102 C105 H103 109.5 . . ?
N4 C105 H104 109.5 . . ?
H102 C105 H104 109.5 . . ?
H103 C105 H104 109.5 . . ?
N4 C106 H106 109.5 . . ?
N4 C106 H107 109.5 . . ?
H106 C106 H107 109.5 . . ?
N4 C106 H105 109.5 . . ?
H106 C106 H105 109.5 . . ?
H107 C106 H105 109.5 . . ?
C108 C107 C112 119.9(6) . . ?
C108 C107 P9 117.5(5) . . ?
C112 C107 P9 122.5(5) . . ?
C107 C108 C109 119.1(7) . . ?
C107 C108 H112 120.5 . . ?
C109 C108 H112 120.5 . . ?
C110 C109 C108 120.2(7) . . ?
C110 C109 H111 119.9 . . ?
C108 C109 H111 119.9 . . ?
C111 C110 C109 121.0(7) . . ?
C111 C110 H110 119.5 . . ?
C109 C110 H110 119.5 . . ?
C110 C111 C112 119.9(8) . . ?
C110 C111 H109 120.1 . . ?
C112 C111 H109 120.1 . . ?
C111 C112 C107 120.0(7) . . ?
C111 C112 H108 120.0 . . ?
C107 C112 H108 120.0 . . ?
N5 C113 P9 111.1(4) . . ?
N5 C113 P10 115.9(4) . . ?
P9 C113 P10 108.4(3) . . ?
N5 C113 H124 107.0 . . ?
P9 C113 H124 107.0 . . ?
P10 C113 H124 107.0 . . ?
C115 C114 C119 118.6(5) . . ?
C115 C114 P10 118.0(4) . . ?
C119 C114 P10 123.3(4) . . ?
C114 C115 C116 119.7(6) . . ?
C114 C115 H117 120.1 . . ?
C116 C115 H117 120.1 . . ?
C117 C116 C115 120.4(6) . . ?
C117 C116 H116 119.8 . . ?
C115 C116 H116 119.8 . . ?
C118 C117 C116 120.2(7) . . ?
C118 C117 H115 119.9 . . ?
C116 C117 H115 119.9 . . ?
C117 C118 C119 120.6(6) . . ?
C117 C118 H114 119.7 . . ?
C119 C118 H114 119.7 . . ?
C118 C119 C114 120.5(6) . . ?
C118 C119 H113 119.8 . . ?
C114 C119 H113 119.8 . . ?
C132 C120 C123 120.0(5) . . ?
C132 C120 P10 116.7(4) . . ?
C123 C120 P10 123.3(4) . . ?
C131 C121 C132 120.2(6) . . ?
C131 C121 H120 119.9 . . ?
C132 C121 H120 119.9 . . ?
C131 C122 C123 119.7(6) . . ?
C131 C122 H119 120.2 . . ?
C123 C122 H119 120.2 . . ?
C120 C123 C122 120.2(6) . . ?
C120 C123 H118 119.9 . . ?
C122 C123 H118 119.9 . . ?
N5 C124 H121 109.5 . . ?
N5 C124 H123 109.5 . . ?
H121 C124 H123 109.5 . . ?
N5 C124 H122 109.5 . . ?
H121 C124 H122 109.5 . . ?
H123 C124 H122 109.5 . . ?
C130 C125 C126 119.3(6) . . ?
C130 C125 P9 119.3(5) . . ?
C126 C125 P9 121.4(5) . . ?
C125 C126 C127 120.1(7) . . ?
C125 C126 H129 119.9 . . ?
C127 C126 H129 119.9 . . ?
C128 C127 C126 120.9(8) . . ?
C128 C127 H125 119.5 . . ?
C126 C127 H125 119.5 . . ?
C129 C128 C127 118.9(8) . . ?
C129 C128 H126 120.6 . . ?
C127 C128 H126 120.6 . . ?
C128 C129 C130 121.0(7) . . ?
C128 C129 H127 119.5 . . ?
C130 C129 H127 119.5 . . ?
C125 C130 C129 119.8(7) . . ?
C125 C130 H128 120.1 . . ?
C129 C130 H128 120.1 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C7 P1 O1 Mn1 -164.2(3) . . . . ?
C1 P1 O1 Mn1 76.4(4) . . . . ?
C12 P1 O1 Mn1 -46.6(4) . . . . ?
C13 P2 O2 Mn1 -88.6(4) . . . . ?
C51' P2 O2 Mn1 151.0(3) . . . . ?
C12 P2 O2 Mn1 32.9(4) . . . . ?
C24 P3 O3 Mn1 71.3(4) . . . . ?
C30 P3 O3 Mn1 -167.5(3) . . . . ?
C36 P3 O3 Mn1 -49.8(4) . . . . ?
C98 P8 O9 Mn2 -78.4(4) . . . . ?
C93 P8 O9 Mn2 161.1(3) . . . . ?
C92 P8 O9 Mn2 44.0(4) . . . . ?
C125 P9 O7 Mn2 -81.2(4) . . . . ?
C107 P9 O7 Mn2 159.6(3) . . . . ?
C113 P9 O7 Mn2 39.5(4) . . . . ?
C114 P10 O8 Mn2 -142.5(4) . . . . ?
C120 P10 O8 Mn2 99.3(4) . . . . ?
C113 P10 O8 Mn2 -22.7(5) . . . . ?
C83 P7 O10 Mn2 -121.9(5) . . . . ?
C88 P7 O10 Mn2 117.0(5) . . . . ?
C92 P7 O10 Mn2 -3.0(6) . . . . ?
O2 P2 C51' C50 -177.4(5) . . . . ?
C13 P2 C51' C50 60.8(6) . . . . ?
C12 P2 C51' C50 -55.6(6) . . . . ?
O2 P2 C51' C22 3.9(6) . . . . ?
C13 P2 C51' C22 -117.9(5) . . . . ?
C12 P2 C51' C22 125.7(5) . . . . ?
C22 C51' C50 C19 1.2(10) . . . . ?
P2 C51' C50 C19 -177.4(6) . . . . ?
C88 C137 C134 C89 -0.6(14) . . . . ?
O1 P1 C1 C2 13.9(5) . . . . ?
C7 P1 C1 C2 -106.5(5) . . . . ?
C12 P1 C1 C2 138.8(4) . . . . ?
O1 P1 C1 C6 -169.3(4) . . . . ?
C7 P1 C1 C6 70.3(5) . . . . ?
C12 P1 C1 C6 -44.5(5) . . . . ?
C6 C1 C2 C3 -1.3(9) . . . . ?
P1 C1 C2 C3 175.6(5) . . . . ?
C1 C2 C3 C4 0.3(10) . . . . ?
C2 C3 C4 C5 0.6(12) . . . . ?
C3 C4 C5 C6 -0.5(11) . . . . ?
C4 C5 C6 C1 -0.5(10) . . . . ?
C2 C1 C6 C5 1.4(9) . . . . ?
P1 C1 C6 C5 -175.3(5) . . . . ?
O1 P1 C7 C11 -7.0(5) . . . . ?
C1 P1 C7 C11 114.1(5) . . . . ?
C12 P1 C7 C11 -128.7(5) . . . . ?
O1 P1 C7 C8 174.4(5) . . . . ?
C1 P1 C7 C8 -64.6(6) . . . . ?
C12 P1 C7 C8 52.6(6) . . . . ?
C11 C7 C8 C50' 1.0(9) . . . . ?
P1 C7 C8 C50' 179.6(5) . . . . ?
C9 C50' C8 C7 -1.2(11) . . . . ?
C8 C50' C9 C10 0.3(13) . . . . ?
C50' C9 C10 C11 0.8(14) . . . . ?
C8 C7 C11 C10 0.1(10) . . . . ?
P1 C7 C11 C10 -178.6(5) . . . . ?
C9 C10 C11 C7 -1.0(12) . . . . ?
C23 N2 C12 P1 53.4(6) . . . . ?
C52' N2 C12 P1 -106.2(6) . . . . ?
C23 N2 C12 P2 -70.2(6) . . . . ?
C52' N2 C12 P2 130.2(6) . . . . ?
O1 P1 C12 N2 -74.1(4) . . . . ?
C7 P1 C12 N2 45.8(5) . . . . ?
C1 P1 C12 N2 162.0(4) . . . . ?
O1 P1 C12 P2 50.3(3) . . . . ?
C7 P1 C12 P2 170.3(3) . . . . ?
C1 P1 C12 P2 -73.5(3) . . . . ?
O2 P2 C12 N2 82.4(4) . . . . ?
C13 P2 C12 N2 -154.4(4) . . . . ?
C51' P2 C12 N2 -37.5(5) . . . . ?
O2 P2 C12 P1 -43.8(3) . . . . ?
C13 P2 C12 P1 79.4(3) . . . . ?
C51' P2 C12 P1 -163.7(3) . . . . ?
O2 P2 C13 C18 -7.1(5) . . . . ?
C51' P2 C13 C18 113.6(5) . . . . ?
C12 P2 C13 C18 -131.1(4) . . . . ?
O2 P2 C13 C14 176.0(4) . . . . ?
C51' P2 C13 C14 -63.3(5) . . . . ?
C12 P2 C13 C14 52.0(5) . . . . ?
C18 C13 C14 C15 1.0(9) . . . . ?
P2 C13 C14 C15 177.8(5) . . . . ?
C13 C14 C15 C16 -1.4(10) . . . . ?
C14 C15 C16 C17 1.3(11) . . . . ?
C15 C16 C17 C18 -0.8(12) . . . . ?
C14 C13 C18 C17 -0.4(9) . . . . ?
P2 C13 C18 C17 -177.4(5) . . . . ?
C16 C17 C18 C13 0.4(10) . . . . ?
C51' C50 C19 C20 -0.2(12) . . . . ?
C50 C19 C20 C21 -0.8(15) . . . . ?
C19 C20 C21 C22 0.9(15) . . . . ?
C50 C51' C22 C21 -1.1(10) . . . . ?
P2 C51' C22 C21 177.6(6) . . . . ?
C20 C21 C22 C51' 0.1(13) . . . . ?
O3 P3 C24 C29 7.6(5) . . . . ?
C30 P3 C24 C29 -113.5(5) . . . . ?
C36 P3 C24 C29 130.9(5) . . . . ?
O3 P3 C24 C25 -174.5(5) . . . . ?
C30 P3 C24 C25 64.4(6) . . . . ?
C36 P3 C24 C25 -51.2(6) . . . . ?
C29 C24 C25 C26 1.3(9) . . . . ?
P3 C24 C25 C26 -176.6(5) . . . . ?
C24 C25 C26 C27 -0.2(11) . . . . ?
C25 C26 C27 C28 -1.0(13) . . . . ?
C26 C27 C28 C29 0.9(13) . . . . ?
C25 C24 C29 C28 -1.4(10) . . . . ?
P3 C24 C29 C28 176.6(5) . . . . ?
C27 C28 C29 C24 0.3(11) . . . . ?
O3 P3 C30 C31 6.0(6) . . . . ?
C24 P3 C30 C31 128.4(5) . . . . ?
C36 P3 C30 C31 -115.0(5) . . . . ?
O3 P3 C30 C35 -174.1(5) . . . . ?
C24 P3 C30 C35 -51.8(6) . . . . ?
C36 P3 C30 C35 64.8(6) . . . . ?
C35 C30 C31 C32 -0.5(10) . . . . ?
P3 C30 C31 C32 179.4(6) . . . . ?
C30 C31 C32 C33 0.5(13) . . . . ?
C31 C32 C33 C34 -0.5(15) . . . . ?
C32 C33 C34 C35 0.5(16) . . . . ?
C33 C34 C35 C30 -0.5(13) . . . . ?
C31 C30 C35 C34 0.5(11) . . . . ?
P3 C30 C35 C34 -179.4(6) . . . . ?
O4 P4 C36 N1 86.0(5) . . . . ?
C44 P4 C36 N1 -34.7(5) . . . . ?
C38 P4 C36 N1 -151.5(4) . . . . ?
O4 P4 C36 P3 -41.0(4) . . . . ?
C44 P4 C36 P3 -161.7(3) . . . . ?
C38 P4 C36 P3 81.5(4) . . . . ?
O3 P3 C36 N1 -72.8(5) . . . . ?
C24 P3 C36 N1 164.2(5) . . . . ?
C30 P3 C36 N1 46.6(5) . . . . ?
O3 P3 C36 P4 54.1(4) . . . . ?
C24 P3 C36 P4 -68.9(4) . . . . ?
C30 P3 C36 P4 173.6(3) . . . . ?
C44 P4 O4 Mn1 140.0(4) . . . . ?
C38 P4 O4 Mn1 -99.1(5) . . . . ?
C36 P4 O4 Mn1 21.0(6) . . . . ?
O4 P4 C38 C43 178.7(5) . . . . ?
C44 P4 C38 C43 -59.8(6) . . . . ?
C36 P4 C38 C43 55.8(6) . . . . ?
O4 P4 C38 C39 0.0(6) . . . . ?
C44 P4 C38 C39 121.5(5) . . . . ?
C36 P4 C38 C39 -122.9(5) . . . . ?
C43 C38 C39 C40 0.9(10) . . . . ?
P4 C38 C39 C40 179.6(5) . . . . ?
C38 C39 C40 C41 -0.4(11) . . . . ?
C39 C40 C41 C42 0.1(13) . . . . ?
C40 C41 C42 C43 -0.4(13) . . . . ?
C41 C42 C43 C38 0.9(12) . . . . ?
C39 C38 C43 C42 -1.2(10) . . . . ?
P4 C38 C43 C42 -179.8(5) . . . . ?
O4 P4 C44 C49 -173.0(5) . . . . ?
C38 P4 C44 C49 64.7(6) . . . . ?
C36 P4 C44 C49 -50.9(6) . . . . ?
O4 P4 C44 C45 8.2(6) . . . . ?
C38 P4 C44 C45 -114.1(5) . . . . ?
C36 P4 C44 C45 130.3(5) . . . . ?
C49 C44 C45 C46 -0.5(10) . . . . ?
P4 C44 C45 C46 178.3(5) . . . . ?
C44 C45 C46 C47 -0.3(11) . . . . ?
C45 C46 C47 C48 0.1(13) . . . . ?
C46 C47 C48 C49 0.9(14) . . . . ?
C45 C44 C49 C48 1.5(10) . . . . ?
P4 C44 C49 C48 -177.3(5) . . . . ?
C47 C48 C49 C44 -1.7(12) . . . . ?
P4 C36 N1 C52 132.8(6) . . . . ?
P3 C36 N1 C52 -103.1(7) . . . . ?
P4 C36 N1 C51 -62.1(7) . . . . ?
P3 C36 N1 C51 61.9(7) . . . . ?
C66 C53 C54 C55 1.1(15) . . . . ?
C53 C54 C55 C56 -1.3(13) . . . . ?
C54 C55 C56 C67 0.8(10) . . . . ?
C54 C55 C56 P5 -179.6(6) . . . . ?
O6 P5 C56 C55 8.9(6) . . . . ?
C65 P5 C56 C55 -113.3(5) . . . . ?
C57 P5 C56 C55 132.9(5) . . . . ?
O6 P5 C56 C67 -171.6(5) . . . . ?
C65 P5 C56 C67 66.3(6) . . . . ?
C57 P5 C56 C67 -47.5(6) . . . . ?
O6 P5 C57 N3 78.5(4) . . . . ?
C56 P5 C57 N3 -43.7(4) . . . . ?
C65 P5 C57 N3 -156.8(4) . . . . ?
O6 P5 C57 P6 -46.7(4) . . . . ?
C56 P5 C57 P6 -168.9(3) . . . . ?
C65 P5 C57 P6 78.0(3) . . . . ?
O5 P6 C57 N3 -55.9(4) . . . . ?
C58 P6 C57 N3 178.9(4) . . . . ?
C70 P6 C57 N3 63.8(4) . . . . ?
O5 P6 C57 P5 71.7(3) . . . . ?
C58 P6 C57 P5 -53.5(4) . . . . ?
C70 P6 C57 P5 -168.6(3) . . . . ?
O5 P6 C58 C59 173.6(5) . . . . ?
C70 P6 C58 C59 52.0(6) . . . . ?
C57 P6 C58 C59 -60.0(6) . . . . ?
O5 P6 C58 C76 -5.8(5) . . . . ?
C70 P6 C58 C76 -127.3(4) . . . . ?
C57 P6 C58 C76 120.7(4) . . . . ?
C76 C58 C59 C60 1.7(9) . . . . ?
P6 C58 C59 C60 -177.7(5) . . . . ?
C58 C59 C60 C61 -1.2(10) . . . . ?
C59 C60 C61 C77 0.5(12) . . . . ?
C82 C62 C63 C64 -1.5(12) . . . . ?
C62 C63 C64 C65 1.9(12) . . . . ?
C63 C64 C65 C81 0.0(9) . . . . ?
C63 C64 C65 P5 -177.3(5) . . . . ?
O6 P5 C65 C64 8.1(5) . . . . ?
C56 P5 C65 C64 130.1(5) . . . . ?
C57 P5 C65 C64 -118.2(5) . . . . ?
O6 P5 C65 C81 -169.1(5) . . . . ?
C56 P5 C65 C81 -47.1(5) . . . . ?
C57 P5 C65 C81 64.6(5) . . . . ?
C54 C53 C66 C67 -0.5(15) . . . . ?
C53 C66 C67 C56 0.0(13) . . . . ?
C55 C56 C67 C66 -0.2(11) . . . . ?
P5 C56 C67 C66 -179.8(6) . . . . ?
O5 P6 C70 C75 172.0(5) . . . . ?
C58 P6 C70 C75 -66.3(5) . . . . ?
C57 P6 C70 C75 50.5(5) . . . . ?
O5 P6 C70 C71 -3.7(5) . . . . ?
C58 P6 C70 C71 118.0(5) . . . . ?
C57 P6 C70 C71 -125.2(5) . . . . ?
C75 C70 C71 C72 0.0(10) . . . . ?
P6 C70 C71 C72 175.9(5) . . . . ?
C70 C71 C72 C73 -1.2(12) . . . . ?
C71 C72 C73 C74 2.1(13) . . . . ?
C72 C73 C74 C75 -2.0(13) . . . . ?
C71 C70 C75 C74 0.2(9) . . . . ?
P6 C70 C75 C74 -175.4(5) . . . . ?
C73 C74 C75 C70 0.8(11) . . . . ?
C59 C58 C76 C77 -1.5(9) . . . . ?
P6 C58 C76 C77 177.9(5) . . . . ?
C60 C61 C77 C76 -0.3(12) . . . . ?
C58 C76 C77 C61 0.8(10) . . . . ?
P5 C57 N3 C80 128.5(6) . . . . ?
P6 C57 N3 C80 -103.1(6) . . . . ?
P5 C57 N3 C79 -54.8(6) . . . . ?
P6 C57 N3 C79 73.7(6) . . . . ?
C64 C65 C81 C82 -2.1(9) . . . . ?
P5 C65 C81 C82 175.1(5) . . . . ?
C63 C62 C82 C81 -0.6(11) . . . . ?
C65 C81 C82 C62 2.4(10) . . . . ?
O10 P7 C83 C84 8.7(6) . . . . ?
C88 P7 C83 C84 130.1(5) . . . . ?
C92 P7 C83 C84 -112.9(6) . . . . ?
O10 P7 C83 C87 -172.2(5) . . . . ?
C88 P7 C83 C87 -50.8(6) . . . . ?
C92 P7 C83 C87 66.2(6) . . . . ?
C87 C83 C84 C85 -1.9(12) . . . . ?
P7 C83 C84 C85 177.2(8) . . . . ?
C83 C84 C85 C86 2.2(19) . . . . ?
C84 C85 C86 C135 -1(3) . . . . ?
C87 C135 C86 C85 0(2) . . . . ?
C84 C83 C87 C135 0.8(10) . . . . ?
P7 C83 C87 C135 -178.3(6) . . . . ?
C86 C135 C87 C83 0.1(14) . . . . ?
C134 C137 C88 C91 2.7(11) . . . . ?
C134 C137 C88 P7 -177.1(7) . . . . ?
O10 P7 C88 C91 -171.2(6) . . . . ?
C83 P7 C88 C91 67.3(6) . . . . ?
C92 P7 C88 C91 -49.1(6) . . . . ?
O10 P7 C88 C137 8.5(6) . . . . ?
C83 P7 C88 C137 -113.0(5) . . . . ?
C92 P7 C88 C137 130.6(5) . . . . ?
C137 C134 C89 C90 -1.2(18) . . . . ?
C134 C89 C90 C91 1.0(18) . . . . ?
C137 C88 C91 C90 -2.9(11) . . . . ?
P7 C88 C91 C90 176.9(7) . . . . ?
C89 C90 C91 C88 1.1(15) . . . . ?
O10 P7 C92 N4 -87.3(4) . . . . ?
C83 P7 C92 N4 33.6(5) . . . . ?
C88 P7 C92 N4 151.6(4) . . . . ?
O10 P7 C92 P8 36.5(3) . . . . ?
C83 P7 C92 P8 157.3(3) . . . . ?
C88 P7 C92 P8 -84.7(3) . . . . ?
O9 P8 C92 N4 73.6(4) . . . . ?
C98 P8 C92 N4 -163.4(4) . . . . ?
C93 P8 C92 N4 -46.8(4) . . . . ?
O9 P8 C92 P7 -54.3(3) . . . . ?
C98 P8 C92 P7 68.8(3) . . . . ?
C93 P8 C92 P7 -174.6(3) . . . . ?
C94 C133 C93 C97 -0.6(11) . . . . ?
C94 C133 C93 P8 -177.7(7) . . . . ?
O9 P8 C93 C97 7.6(6) . . . . ?
C98 P8 C93 C97 -113.7(5) . . . . ?
C92 P8 C93 C97 129.5(5) . . . . ?
O9 P8 C93 C133 -175.3(5) . . . . ?
C98 P8 C93 C133 63.4(6) . . . . ?
C92 P8 C93 C133 -53.4(6) . . . . ?
C93 C133 C94 C95 -1.0(15) . . . . ?
C133 C94 C95 C96 0.7(19) . . . . ?
C94 C95 C96 C97 1.2(18) . . . . ?
C133 C93 C97 C96 2.5(10) . . . . ?
P8 C93 C97 C96 179.7(6) . . . . ?
C95 C96 C97 C93 -2.8(13) . . . . ?
O9 P8 C98 C99 173.4(6) . . . . ?
C93 P8 C98 C99 -65.2(7) . . . . ?
C92 P8 C98 C99 48.9(7) . . . . ?
O9 P8 C98 C103 -7.3(6) . . . . ?
C93 P8 C98 C103 114.2(5) . . . . ?
C92 P8 C98 C103 -131.8(5) . . . . ?
C103 C98 C99 C100 -1.7(12) . . . . ?
P8 C98 C99 C100 177.6(7) . . . . ?
C98 C99 C100 C101 2.7(15) . . . . ?
C99 C100 C101 C102 -2.8(17) . . . . ?
C100 C101 C102 C103 2.0(16) . . . . ?
C99 C98 C103 C102 0.8(10) . . . . ?
P8 C98 C103 C102 -178.5(6) . . . . ?
C101 C102 C103 C98 -0.9(12) . . . . ?
P7 C92 N4 C106 -105.3(6) . . . . ?
P8 C92 N4 C106 130.9(5) . . . . ?
P7 C92 N4 C105 49.1(7) . . . . ?
P8 C92 N4 C105 -74.6(6) . . . . ?
O7 P9 C107 C108 18.2(6) . . . . ?
C125 P9 C107 C108 -103.9(5) . . . . ?
C113 P9 C107 C108 141.3(5) . . . . ?
O7 P9 C107 C112 -163.8(6) . . . . ?
C125 P9 C107 C112 74.1(6) . . . . ?
C113 P9 C107 C112 -40.8(6) . . . . ?
C112 C107 C108 C109 -3.3(10) . . . . ?
P9 C107 C108 C109 174.7(5) . . . . ?
C107 C108 C109 C110 1.5(12) . . . . ?
C108 C109 C110 C111 0.4(14) . . . . ?
C109 C110 C111 C112 -0.3(15) . . . . ?
C110 C111 C112 C107 -1.5(14) . . . . ?
C108 C107 C112 C111 3.3(11) . . . . ?
P9 C107 C112 C111 -174.5(6) . . . . ?
C124 N5 C113 P9 -68.7(6) . . . . ?
C136 N5 C113 P9 133.7(6) . . . . ?
C124 N5 C113 P10 55.7(7) . . . . ?
C136 N5 C113 P10 -101.9(6) . . . . ?
O7 P9 C113 N5 74.9(4) . . . . ?
C125 P9 C113 N5 -161.8(4) . . . . ?
C107 P9 C113 N5 -47.1(4) . . . . ?
O7 P9 C113 P10 -53.7(3) . . . . ?
C125 P9 C113 P10 69.7(3) . . . . ?
C107 P9 C113 P10 -175.6(3) . . . . ?
O8 P10 C113 N5 -80.2(4) . . . . ?
C114 P10 C113 N5 40.4(4) . . . . ?
C120 P10 C113 N5 156.8(4) . . . . ?
O8 P10 C113 P9 45.5(3) . . . . ?
C114 P10 C113 P9 166.2(3) . . . . ?
C120 P10 C113 P9 -77.4(3) . . . . ?
O8 P10 C114 C115 5.5(5) . . . . ?
C120 P10 C114 C115 126.3(4) . . . . ?
C113 P10 C114 C115 -115.8(4) . . . . ?
O8 P10 C114 C119 -170.8(5) . . . . ?
C120 P10 C114 C119 -50.1(5) . . . . ?
C113 P10 C114 C119 67.9(5) . . . . ?
C119 C114 C115 C116 -1.4(9) . . . . ?
P10 C114 C115 C116 -177.9(5) . . . . ?
C114 C115 C116 C117 1.8(10) . . . . ?
C115 C116 C117 C118 -0.4(11) . . . . ?
C116 C117 C118 C119 -1.5(11) . . . . ?
C117 C118 C119 C114 1.9(11) . . . . ?
C115 C114 C119 C118 -0.4(9) . . . . ?
P10 C114 C119 C118 175.9(5) . . . . ?
C121 C132 C120 C123 -1.9(9) . . . . ?
C121 C132 C120 P10 174.8(5) . . . . ?
O8 P10 C120 C132 13.3(5) . . . . ?
C114 P10 C120 C132 -106.5(5) . . . . ?
C113 P10 C120 C132 136.2(4) . . . . ?
O8 P10 C120 C123 -170.1(4) . . . . ?
C114 P10 C120 C123 70.0(5) . . . . ?
C113 P10 C120 C123 -47.3(5) . . . . ?
C122 C131 C121 C132 0.2(12) . . . . ?
C120 C132 C121 C131 1.0(11) . . . . ?
C121 C131 C122 C123 -0.5(11) . . . . ?
C132 C120 C123 C122 1.6(9) . . . . ?
P10 C120 C123 C122 -174.8(5) . . . . ?
C131 C122 C123 C120 -0.4(10) . . . . ?
O7 P9 C125 C130 3.6(6) . . . . ?
C107 P9 C125 C130 125.0(5) . . . . ?
C113 P9 C125 C130 -120.0(5) . . . . ?
O7 P9 C125 C126 -177.2(5) . . . . ?
C107 P9 C125 C126 -55.9(6) . . . . ?
C113 P9 C125 C126 59.1(6) . . . . ?
C130 C125 C126 C127 -1.4(11) . . . . ?
P9 C125 C126 C127 179.5(6) . . . . ?
C125 C126 C127 C128 1.2(13) . . . . ?
C126 C127 C128 C129 -0.4(14) . . . . ?
C127 C128 C129 C130 -0.2(13) . . . . ?
C126 C125 C130 C129 0.8(10) . . . . ?
P9 C125 C130 C129 179.9(5) . . . . ?
C128 C129 C130 C125 0.0(12) . . . . ?

_refine_diff_density_max         1.265
_refine_diff_density_min         -1.008
_refine_diff_density_rms         0.072


