# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_111
_database_code_depnum_ccdc_archive 'CCDC 2099224'
loop_
_audit_author_name
_audit_author_address
'Feiyang Li'
;Nanjing University of Posts and Telecommunications
China
;
_audit_update_record             
;
2021-07-26 deposited with the CCDC.	2022-07-31 downloaded from the CCDC.
;
_audit_creation_date             2020-11-02
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Cl4 Mn, 2(C26 H24 O P)'
_chemical_formula_sum            'C52 H48 Cl4 Mn O2 P2'
_chemical_formula_weight         963.58
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

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

_cell_length_a                   19.281(3)
_cell_length_b                   11.914(2)
_cell_length_c                   20.833(4)
_cell_angle_alpha                90
_cell_angle_beta                 94.632(5)
_cell_angle_gamma                90
_cell_volume                     4770.2(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9970
_cell_measurement_temperature    287.42
_cell_measurement_theta_max      27.930
_cell_measurement_theta_min      2.275
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.608
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6509
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1056 before and 0.0531 after correction.
The Ratio of minimum to maximum transmission is 0.8729.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear greenish'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   greenish
_exptl_crystal_colour_primary    ?
_exptl_crystal_density_diffrn    1.342
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1996
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0550
_diffrn_reflns_av_unetI/netI     0.0658
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            38483
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.408
_diffrn_reflns_theta_min         2.119
_diffrn_ambient_temperature      287.42
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6659
_reflns_number_total             11757
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.496
_refine_diff_density_min         -0.425
_refine_diff_density_rms         0.071
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     635
_refine_ls_number_reflns         11757
_refine_ls_number_restraints     129
_refine_ls_R_factor_all          0.1263
_refine_ls_R_factor_gt           0.0610
_refine_ls_restrained_S_all      1.034
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0579P)²+3.8404P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1282
_refine_ls_wR_factor_ref         0.1588
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 P004-C2 \\sim P004-C00V
 with sigma of 0.02
3. Rigid body (RIGU) restrains
 C00N, C01P, C01M, C00V, C7, C01D, C01O, C01H, O01I, P004
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C1, O01Q, C5, C2, C4, C3, C6, C01I, C01J, P004
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
4. Others
 Sof(C1)=Sof(C2)=Sof(H2A)=Sof(H2B)=Sof(C3)=Sof(H3)=Sof(C01I)=Sof(H01M)=
 Sof(C01J)=Sof(H01P)=Sof(H01Q)=Sof(H01R)=Sof(C4)=Sof(H4)=Sof(C5)=Sof(C6)=
 Sof(H6)=Sof(O01Q)=1-FVAR(1)
 Sof(C00N)=Sof(C00V)=Sof(H00c)=Sof(H00d)=Sof(C01D)=Sof(H01f)=Sof(C01H)=
 Sof(H01j)=Sof(O01I)=Sof(C7)=Sof(H7)=Sof(C01M)=Sof(C01O)=Sof(H01O)=Sof(C01P)=
 Sof(H01s)=Sof(H01t)=Sof(H01u)=FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C00A(H00a,H00b), C00V(H00c,H00d), C2(H2A,H2B)
5.b Aromatic/amide H refined with riding coordinates:
 C00E(H00E), C00H(H00H), C00I(H00I), C00L(H00L), C00M(H00M), C00O(H00O),
 C00P(H00P), C00Q(H00Q), C00R(H00R), C00S(H00S), C00T(H00T), C00U(H00U),
 C00W(H00W), C00X(H00X), C00Y(H00Y), C00Z(H00Z), C010(H010), C011(H011),
 C012(H012), C013(H013), C014(H014), C015(H015), C016(H016), C017(H017),
 C018(H018), C019(H019), C01A(H01d), C01B(H01e), C01D(H01f), C01E(H01g),
 C01F(H01h), C01G(H01i), C01H(H01j), C7(H7), C01K(H01K), C01L(H01L), C01N(H01N),
  C01O(H01O), C3(H3), C01I(H01M), C4(H4), C6(H6)
5.c Idealised Me refined as rotating group:
 C01C(H01a,H01b,H01c), C01P(H01s,H01t,H01u), C01J(H01P,H01Q,H01R)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn01 Mn 0.22463(2) 0.57262(4) 0.66025(3) 0.04344(15) Uani 1 1 d . . . . .
P002 P 0.10027(4) 0.35735(7) 0.40108(4) 0.03562(19) Uani 1 1 d . . . . .
Cl03 Cl 0.13097(5) 0.48125(7) 0.60161(4) 0.0497(2) Uani 1 1 d . . . . .
P004 P 0.39546(4) 0.25748(7) 0.79037(5) 0.0444(2) Uani 1 1 d D . . . .
Cl05 Cl 0.21046(5) 0.53277(9) 0.77036(5) 0.0616(3) Uani 1 1 d . . . . .
Cl06 Cl 0.21833(6) 0.76530(8) 0.64013(6) 0.0730(3) Uani 1 1 d . . . . .
Cl07 Cl 0.33261(5) 0.50112(10) 0.63044(6) 0.0740(3) Uani 1 1 d . . . . .
O008 O 0.05971(15) 0.0882(2) 0.61828(13) 0.0690(8) Uani 1 1 d . . . . .
C009 C 0.00886(15) 0.2791(3) 0.48828(15) 0.0360(7) Uani 1 1 d . . . . .
C00A C 0.03772(15) 0.3830(3) 0.45991(14) 0.0351(7) Uani 1 1 d . . . . .
H00A H 0.059840 0.428044 0.494523 0.042 Uiso 1 1 calc R U . . .
H00B H -0.000553 0.426403 0.439609 0.042 Uiso 1 1 calc R U . . .
C00B C 0.13910(16) 0.4890(3) 0.38185(16) 0.0405(7) Uani 1 1 d . . . . .
C00C C 0.05849(16) 0.2978(3) 0.32922(15) 0.0393(7) Uani 1 1 d . . . . .
C00D C 0.16657(15) 0.2665(3) 0.43710(16) 0.0387(7) Uani 1 1 d . . . . .
C00E C -0.05494(17) 0.2357(3) 0.46505(18) 0.0483(8) Uani 1 1 d . . . . .
H00E H -0.080237 0.270054 0.430567 0.058 Uiso 1 1 calc R U . . .
C00F C 0.33303(17) 0.1905(3) 0.73498(18) 0.0482(8) Uani 1 1 d . . . . .
C00G C 0.47754(16) 0.2599(3) 0.75598(18) 0.0456(8) Uani 1 1 d . . . . .
C00H C -0.00981(18) 0.3279(3) 0.31081(17) 0.0488(8) Uani 1 1 d . . . . .
H00H H -0.033418 0.376516 0.336365 0.059 Uiso 1 1 calc R U . . .
C00I C 0.04492(16) 0.2274(3) 0.53997(16) 0.0412(7) Uani 1 1 d . . . . .
H00I H 0.087525 0.256553 0.556187 0.049 Uiso 1 1 calc R U . . .
C00J C 0.01873(18) 0.1325(3) 0.56822(16) 0.0466(8) Uani 1 1 d . . . . .
C00K C 0.3991(2) 0.1788(3) 0.86355(19) 0.0552(9) Uani 1 1 d . . . . .
C00L C 0.48141(19) 0.3265(3) 0.7013(2) 0.0596(10) Uani 1 1 d . . . . .
H00L H 0.441912 0.363544 0.683643 0.071 Uiso 1 1 calc R U . . .
C00M C 0.16433(19) 0.1513(3) 0.4278(2) 0.0545(9) Uani 1 1 d . . . . .
H00M H 0.129904 0.119669 0.399580 0.065 Uiso 1 1 calc R U . . .
C00N C 0.4018(4) 0.4717(9) 0.8494(5) 0.0429(19) Uani 0.662(9) 1 d . . P A 1
C00O C 0.21725(18) 0.3119(3) 0.48024(18) 0.0517(9) Uani 1 1 d . . . . .
H00O H 0.218742 0.388961 0.487203 0.062 Uiso 1 1 calc R U . . .
C00P C 0.09345(19) 0.2265(3) 0.28993(18) 0.0531(9) Uani 1 1 d . . . . .
H00P H 0.139423 0.206754 0.301494 0.064 Uiso 1 1 calc R U . . .
C00Q C -0.0449(2) 0.0902(3) 0.54450(19) 0.0586(10) Uani 1 1 d . . . . .
H00Q H -0.063289 0.027196 0.563224 0.070 Uiso 1 1 calc R U . . .
C00R C 0.16127(17) 0.5059(3) 0.32056(17) 0.0502(9) Uani 1 1 d . . . . .
H00R H 0.155177 0.449836 0.289580 0.060 Uiso 1 1 calc R U . . .
C00S C -0.08077(19) 0.1418(3) 0.4931(2) 0.0624(11) Uani 1 1 d . . . . .
H00S H -0.123387 0.112625 0.476879 0.075 Uiso 1 1 calc R U . . .
C00T C -0.0425(2) 0.2860(4) 0.25483(19) 0.0599(10) Uani 1 1 d . . . . .
H00T H -0.088443 0.305461 0.242799 0.072 Uiso 1 1 calc R U . . .
C00U C -0.0074(2) 0.2151(4) 0.21656(19) 0.0635(11) Uani 1 1 d . . . . .
H00U H -0.029815 0.187468 0.178621 0.076 Uiso 1 1 calc R U . . .
C00V C 0.3647(6) 0.4009(7) 0.7961(5) 0.0420(19) Uani 0.662(9) 1 d D . P A 1
H00C H 0.369471 0.437921 0.755184 0.050 Uiso 0.662(9) 1 calc R U P A 1
H00D H 0.315463 0.398978 0.802705 0.050 Uiso 0.662(9) 1 calc R U P A 1
C00W C 0.3487(2) 0.0827(3) 0.7145(2) 0.0609(10) Uani 1 1 d . . . . .
H00W H 0.391813 0.051005 0.726772 0.073 Uiso 1 1 calc R U . . .
C00X C 0.26909(18) 0.2380(3) 0.71528(19) 0.0544(9) Uani 1 1 d . . . . .
H00X H 0.258065 0.309894 0.728494 0.065 Uiso 1 1 calc R U . . .
C00Y C 0.1482(2) 0.5738(3) 0.4275(2) 0.0575(10) Uani 1 1 d . . . . .
H00Y H 0.133402 0.563924 0.468531 0.069 Uiso 1 1 calc R U . . .
C00Z C 0.2655(2) 0.2432(4) 0.5129(2) 0.0655(11) Uani 1 1 d . . . . .
H00Z H 0.299409 0.273785 0.542054 0.079 Uiso 1 1 calc R U . . .
C010 C 0.0598(2) 0.1849(3) 0.2335(2) 0.0621(11) Uani 1 1 d . . . . .
H010 H 0.082958 0.136694 0.207327 0.074 Uiso 1 1 calc R U . . .
C011 C 0.2134(2) 0.0838(3) 0.4605(2) 0.0684(12) Uani 1 1 d . . . . .
H011 H 0.212230 0.006552 0.453966 0.082 Uiso 1 1 calc R U . . .
C012 C 0.2375(2) 0.0703(4) 0.6578(2) 0.0661(11) Uani 1 1 d . . . . .
H012 H 0.204680 0.028986 0.632593 0.079 Uiso 1 1 calc R U . . .
C013 C 0.2220(2) 0.1768(4) 0.6757(2) 0.0633(11) Uani 1 1 d . . . . .
H013 H 0.179489 0.208579 0.661310 0.076 Uiso 1 1 calc R U . . .
C014 C 0.2634(2) 0.1297(4) 0.5024(2) 0.0684(12) Uani 1 1 d . . . . .
H014 H 0.296505 0.083543 0.523986 0.082 Uiso 1 1 calc R U . . .
C015 C 0.3002(2) 0.0236(4) 0.6763(2) 0.0707(12) Uani 1 1 d . . . . .
H015 H 0.310357 -0.048602 0.662990 0.085 Uiso 1 1 calc R U . . .
C016 C 0.2010(2) 0.6889(3) 0.3505(2) 0.0683(12) Uani 1 1 d . . . . .
H016 H 0.221480 0.756425 0.339943 0.082 Uiso 1 1 calc R U . . .
C017 C 0.1922(2) 0.6060(4) 0.3059(2) 0.0648(11) Uani 1 1 d . . . . .
H017 H 0.207259 0.616754 0.265074 0.078 Uiso 1 1 calc R U . . .
C018 C 0.1797(2) 0.6731(3) 0.4113(3) 0.0723(13) Uani 1 1 d . . . . .
H018 H 0.186521 0.729836 0.441841 0.087 Uiso 1 1 calc R U . . .
C019 C 0.5361(2) 0.2033(3) 0.7803(2) 0.0668(12) Uani 1 1 d . . . . .
H019 H 0.534412 0.156692 0.815897 0.080 Uiso 1 1 calc R U . . .
C01A C 0.5431(2) 0.3376(4) 0.6733(2) 0.0817(14) Uani 1 1 d . . . . .
H01D H 0.545396 0.382094 0.636846 0.098 Uiso 1 1 calc R U . . .
C01B C 0.3512(2) 0.0943(4) 0.8721(2) 0.0646(11) Uani 1 1 d . . . . .
H01E H 0.316882 0.078691 0.839401 0.077 Uiso 1 1 calc R U . . .
C01C C 0.0323(3) -0.0019(4) 0.6540(2) 0.0863(15) Uani 1 1 d . . . . .
H01A H 0.023721 -0.065623 0.626220 0.129 Uiso 1 1 calc R U . . .
H01B H -0.010497 0.021371 0.670468 0.129 Uiso 1 1 calc R U . . .
H01C H 0.065227 -0.021983 0.689101 0.129 Uiso 1 1 calc R U . . .
C01D C 0.4726(5) 0.4917(10) 0.8541(6) 0.058(2) Uani 0.662(9) 1 d . . P A 1
H01F H 0.500780 0.461245 0.824399 0.069 Uiso 0.662(9) 1 calc R U P A 1
C01E C 0.4495(3) 0.2017(4) 0.9132(2) 0.0905(16) Uani 1 1 d . . . . .
H01G H 0.482385 0.257585 0.908448 0.109 Uiso 1 1 calc R U . . .
C01F C 0.6014(2) 0.2829(5) 0.6992(3) 0.0917(17) Uani 1 1 d . . . . .
H01H H 0.643465 0.291735 0.680848 0.110 Uiso 1 1 calc R U . . .
C01G C 0.5977(2) 0.2164(5) 0.7511(3) 0.0926(17) Uani 1 1 d . . . . .
H01I H 0.637381 0.178574 0.767725 0.111 Uiso 1 1 calc R U . . .
C01H C 0.4598(6) 0.6077(8) 0.9470(5) 0.069(3) Uani 0.662(9) 1 d . . P A 1
H01J H 0.479832 0.653141 0.979739 0.082 Uiso 0.662(9) 1 calc R U P A 1
O01I O 0.3405(4) 0.6349(7) 0.9810(4) 0.106(3) Uani 0.662(9) 1 d . . P A 1
C7 C 0.3603(4) 0.5218(6) 0.8926(3) 0.0530(16) Uani 0.662(9) 1 d . . P A 1
H7 H 0.312527 0.509447 0.888570 0.064 Uiso 0.662(9) 1 calc R U P A 1
C01K C 0.3537(3) 0.0335(4) 0.9282(3) 0.0824(14) Uani 1 1 d . . . . .
H01K H 0.321983 -0.024262 0.932634 0.099 Uiso 1 1 calc R U . . .
C01L C 0.4021(3) 0.0569(4) 0.9772(3) 0.0932(17) Uani 1 1 d . . . . .
H01L H 0.402773 0.016939 1.015551 0.112 Uiso 1 1 calc R U . . .
C01M C 0.3889(5) 0.5899(6) 0.9414(3) 0.0617(18) Uani 0.662(9) 1 d . . P A 1
C01N C 0.4505(4) 0.1406(4) 0.9698(3) 0.108(2) Uani 1 1 d . . . . .
H01N H 0.483999 0.156135 1.003243 0.129 Uiso 1 1 calc R U . . .
C01O C 0.5006(5) 0.5584(7) 0.9043(5) 0.069(2) Uani 0.662(9) 1 d . . P A 1
H01O H 0.548444 0.569826 0.909070 0.082 Uiso 0.662(9) 1 calc R U P A 1
C01P C 0.3641(6) 0.7125(11) 1.0294(6) 0.127(5) Uani 0.662(9) 1 d . . P A 1
H01S H 0.389319 0.771805 1.010502 0.190 Uiso 0.662(9) 1 calc R U P A 1
H01T H 0.394035 0.674928 1.061586 0.190 Uiso 0.662(9) 1 calc R U P A 1
H01U H 0.324870 0.743429 1.048865 0.190 Uiso 0.662(9) 1 calc R U P A 1
C1 C 0.4221(10) 0.4641(16) 0.8609(9) 0.039(3) Uani 0.338(9) 1 d . . P A 2
C2 C 0.3741(13) 0.3978(13) 0.8147(9) 0.043(4) Uani 0.338(9) 1 d D . P A 2
H2A H 0.366753 0.442198 0.775685 0.052 Uiso 0.338(9) 1 calc R U P A 2
H2B H 0.329620 0.393499 0.833187 0.052 Uiso 0.338(9) 1 calc R U P A 2
C3 C 0.4932(9) 0.469(2) 0.8585(11) 0.059(5) Uani 0.338(9) 1 d . . P A 2
H3 H 0.513718 0.424943 0.828287 0.070 Uiso 0.338(9) 1 calc R U P A 2
C01I C 0.5040(8) 0.5989(13) 0.9439(8) 0.067(4) Uani 0.338(9) 1 d . . P A 2
H01M H 0.532051 0.644599 0.971291 0.080 Uiso 0.338(9) 1 calc R U P A 2
C01J C 0.3402(11) 0.6873(18) 0.9972(14) 0.103(7) Uani 0.338(9) 1 d . . P A 2
H01P H 0.323942 0.739785 0.964394 0.154 Uiso 0.338(9) 1 calc R U P A 2
H01Q H 0.334023 0.718531 1.038822 0.154 Uiso 0.338(9) 1 calc R U P A 2
H01R H 0.314310 0.618739 0.991802 0.154 Uiso 0.338(9) 1 calc R U P A 2
C4 C 0.3921(8) 0.5292(13) 0.9068(7) 0.054(3) Uani 0.338(9) 1 d . . P A 2
H4 H 0.344154 0.528111 0.909162 0.065 Uiso 0.338(9) 1 calc R U P A 2
C5 C 0.4343(10) 0.5967(15) 0.9495(7) 0.053(4) Uani 0.338(9) 1 d . . P A 2
C6 C 0.5343(8) 0.5348(14) 0.8985(8) 0.066(4) Uani 0.338(9) 1 d . . P A 2
H6 H 0.582144 0.536991 0.895365 0.079 Uiso 0.338(9) 1 calc R U P A 2
O01Q O 0.4082(5) 0.6662(11) 0.9924(6) 0.119(6) Uani 0.338(9) 1 d . . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn01 Cl03 2.3627(10) . ?
Mn01 Cl05 2.3798(12) . ?
Mn01 Cl06 2.3351(12) . ?
Mn01 Cl07 2.3780(11) . ?
P002 C00A 1.813(3) . ?
P002 C00B 1.797(3) . ?
P002 C00C 1.789(3) . ?
P002 C00D 1.793(3) . ?
P004 C00F 1.787(4) . ?
P004 C00G 1.789(4) . ?
P004 C00K 1.786(4) . ?
P004 C00V 1.816(7) . ?
P004 C2 1.804(13) . ?
O008 C00J 1.363(4) . ?
O008 C01C 1.431(5) . ?
C009 C00A 1.498(4) . ?
C009 C00E 1.385(4) . ?
C009 C00I 1.379(4) . ?
C00A H00A 0.9700 . ?
C00A H00B 0.9700 . ?
C00B C00R 1.394(5) . ?
C00B C00Y 1.390(5) . ?
C00C C00H 1.389(4) . ?
C00C C00P 1.391(5) . ?
C00D C00M 1.386(5) . ?
C00D C00O 1.383(5) . ?
C00E H00E 0.9300 . ?
C00E C00S 1.374(5) . ?
C00F C00W 1.393(5) . ?
C00F C00X 1.388(5) . ?
C00G C00L 1.395(5) . ?
C00G C019 1.377(5) . ?
C00H H00H 0.9300 . ?
C00H C00T 1.374(5) . ?
C00I H00I 0.9300 . ?
C00I C00J 1.388(5) . ?
C00J C00Q 1.380(5) . ?
C00K C01B 1.388(5) . ?
C00K C01E 1.387(6) . ?
C00L H00L 0.9300 . ?
C00L C01A 1.373(6) . ?
C00M H00M 0.9300 . ?
C00M C011 1.379(5) . ?
C00N C00V 1.526(8) . ?
C00N C01D 1.382(10) . ?
C00N C7 1.386(10) . ?
C00O H00O 0.9300 . ?
C00O C00Z 1.377(5) . ?
C00P H00P 0.9300 . ?
C00P C010 1.388(5) . ?
C00Q H00Q 0.9300 . ?
C00Q C00S 1.373(5) . ?
C00R H00R 0.9300 . ?
C00R C017 1.378(5) . ?
C00S H00S 0.9300 . ?
C00T H00T 0.9300 . ?
C00T C00U 1.376(6) . ?
C00U H00U 0.9300 . ?
C00U C010 1.363(6) . ?
C00V H00C 0.9700 . ?
C00V H00D 0.9700 . ?
C00W H00W 0.9300 . ?
C00W C015 1.373(5) . ?
C00X H00X 0.9300 . ?
C00X C013 1.383(5) . ?
C00Y H00Y 0.9300 . ?
C00Y C018 1.384(5) . ?
C00Z H00Z 0.9300 . ?
C00Z C014 1.371(6) . ?
C010 H010 0.9300 . ?
C011 H011 0.9300 . ?
C011 C014 1.362(6) . ?
C012 H012 0.9300 . ?
C012 C013 1.363(6) . ?
C012 C015 1.358(6) . ?
C013 H013 0.9300 . ?
C014 H014 0.9300 . ?
C015 H015 0.9300 . ?
C016 H016 0.9300 . ?
C016 C017 1.357(6) . ?
C016 C018 1.376(6) . ?
C017 H017 0.9300 . ?
C018 H018 0.9300 . ?
C019 H019 0.9300 . ?
C019 C01G 1.386(7) . ?
C01A H01D 0.9300 . ?
C01A C01F 1.370(7) . ?
C01B H01E 0.9300 . ?
C01B C01K 1.373(6) . ?
C01C H01A 0.9600 . ?
C01C H01B 0.9600 . ?
C01C H01C 0.9600 . ?
C01D H01F 0.9300 . ?
C01D C01O 1.388(12) . ?
C01E H01G 0.9300 . ?
C01E C01N 1.385(7) . ?
C01F H01H 0.9300 . ?
C01F C01G 1.348(8) . ?
C01G H01I 0.9300 . ?
C01H H01J 0.9300 . ?
C01H C01M 1.380(11) . ?
C01H C01O 1.366(13) . ?
O01I C01M 1.400(10) . ?
O01I C01P 1.415(11) . ?
C7 H7 0.9300 . ?
C7 C01M 1.381(9) . ?
C01K H01K 0.9300 . ?
C01K C01L 1.355(7) . ?
C01L H01L 0.9300 . ?
C01L C01N 1.382(8) . ?
C01N H01N 0.9300 . ?
C01O H01O 0.9300 . ?
C01P H01S 0.9600 . ?
C01P H01T 0.9600 . ?
C01P H01U 0.9600 . ?
C1 C2 1.505(17) . ?
C1 C3 1.38(2) . ?
C1 C4 1.39(2) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 H3 0.9300 . ?
C3 C6 1.35(2) . ?
C01I H01M 0.9300 . ?
C01I C5 1.36(2) . ?
C01I C6 1.38(2) . ?
C01J H01P 0.9600 . ?
C01J H01Q 0.9600 . ?
C01J H01R 0.9600 . ?
C01J O01Q 1.34(2) . ?
C4 H4 0.9300 . ?
C4 C5 1.41(2) . ?
C5 O01Q 1.346(18) . ?
C6 H6 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
Cl03 Mn01 Cl05 105.31(4) . . ?
Cl03 Mn01 Cl07 110.40(4) . . ?
Cl06 Mn01 Cl03 109.49(4) . . ?
Cl06 Mn01 Cl05 111.15(5) . . ?
Cl06 Mn01 Cl07 109.83(5) . . ?
Cl07 Mn01 Cl05 110.57(4) . . ?
C00B P002 C00A 108.40(15) . . ?
C00C P002 C00A 110.69(14) . . ?
C00C P002 C00B 109.11(15) . . ?
C00C P002 C00D 111.61(15) . . ?
C00D P002 C00A 108.01(15) . . ?
C00D P002 C00B 108.95(14) . . ?
C00F P004 C00G 108.67(16) . . ?
C00F P004 C00V 104.8(3) . . ?
C00F P004 C2 116.0(6) . . ?
C00G P004 C00V 108.4(5) . . ?
C00G P004 C2 109.0(9) . . ?
C00K P004 C00F 107.16(17) . . ?
C00K P004 C00G 112.02(18) . . ?
C00K P004 C00V 115.4(4) . . ?
C00K P004 C2 103.9(7) . . ?
C00J O008 C01C 118.2(3) . . ?
C00E C009 C00A 121.2(3) . . ?
C00I C009 C00A 119.8(3) . . ?
C00I C009 C00E 118.9(3) . . ?
P002 C00A H00A 108.6 . . ?
P002 C00A H00B 108.6 . . ?
C009 C00A P002 114.6(2) . . ?
C009 C00A H00A 108.6 . . ?
C009 C00A H00B 108.6 . . ?
H00A C00A H00B 107.6 . . ?
C00R C00B P002 119.7(3) . . ?
C00Y C00B P002 120.9(3) . . ?
C00Y C00B C00R 119.4(3) . . ?
C00H C00C P002 118.8(2) . . ?
C00H C00C C00P 119.3(3) . . ?
C00P C00C P002 121.9(3) . . ?
C00M C00D P002 121.8(3) . . ?
C00O C00D P002 118.6(3) . . ?
C00O C00D C00M 119.4(3) . . ?
C009 C00E H00E 120.1 . . ?
C00S C00E C009 119.9(3) . . ?
C00S C00E H00E 120.1 . . ?
C00W C00F P004 117.2(3) . . ?
C00X C00F P004 123.0(3) . . ?
C00X C00F C00W 119.6(3) . . ?
C00L C00G P004 116.3(3) . . ?
C019 C00G P004 124.8(3) . . ?
C019 C00G C00L 118.8(4) . . ?
C00C C00H H00H 120.0 . . ?
C00T C00H C00C 120.0(3) . . ?
C00T C00H H00H 120.0 . . ?
C009 C00I H00I 119.4 . . ?
C009 C00I C00J 121.1(3) . . ?
C00J C00I H00I 119.4 . . ?
O008 C00J C00I 115.6(3) . . ?
O008 C00J C00Q 125.2(3) . . ?
C00Q C00J C00I 119.3(3) . . ?
C01B C00K P004 120.6(3) . . ?
C01E C00K P004 120.7(3) . . ?
C01E C00K C01B 118.7(4) . . ?
C00G C00L H00L 119.8 . . ?
C01A C00L C00G 120.5(4) . . ?
C01A C00L H00L 119.8 . . ?
C00D C00M H00M 120.1 . . ?
C011 C00M C00D 119.7(4) . . ?
C011 C00M H00M 120.1 . . ?
C01D C00N C00V 123.4(8) . . ?
C01D C00N C7 119.8(7) . . ?
C7 C00N C00V 116.7(6) . . ?
C00D C00O H00O 119.9 . . ?
C00Z C00O C00D 120.2(4) . . ?
C00Z C00O H00O 119.9 . . ?
C00C C00P H00P 120.0 . . ?
C010 C00P C00C 120.1(3) . . ?
C010 C00P H00P 120.0 . . ?
C00J C00Q H00Q 120.2 . . ?
C00S C00Q C00J 119.6(3) . . ?
C00S C00Q H00Q 120.2 . . ?
C00B C00R H00R 120.0 . . ?
C017 C00R C00B 119.9(4) . . ?
C017 C00R H00R 120.0 . . ?
C00E C00S H00S 119.4 . . ?
C00Q C00S C00E 121.2(3) . . ?
C00Q C00S H00S 119.4 . . ?
C00H C00T H00T 120.0 . . ?
C00H C00T C00U 120.1(4) . . ?
C00U C00T H00T 120.0 . . ?
C00T C00U H00U 119.5 . . ?
C010 C00U C00T 120.9(4) . . ?
C010 C00U H00U 119.5 . . ?
P004 C00V H00C 108.4 . . ?
P004 C00V H00D 108.4 . . ?
C00N C00V P004 115.5(6) . . ?
C00N C00V H00C 108.4 . . ?
C00N C00V H00D 108.4 . . ?
H00C C00V H00D 107.5 . . ?
C00F C00W H00W 120.1 . . ?
C015 C00W C00F 119.7(4) . . ?
C015 C00W H00W 120.1 . . ?
C00F C00X H00X 120.4 . . ?
C013 C00X C00F 119.1(4) . . ?
C013 C00X H00X 120.4 . . ?
C00B C00Y H00Y 120.4 . . ?
C018 C00Y C00B 119.2(4) . . ?
C018 C00Y H00Y 120.4 . . ?
C00O C00Z H00Z 120.1 . . ?
C014 C00Z C00O 119.8(4) . . ?
C014 C00Z H00Z 120.1 . . ?
C00P C010 H010 120.2 . . ?
C00U C010 C00P 119.6(4) . . ?
C00U C010 H010 120.2 . . ?
C00M C011 H011 119.9 . . ?
C014 C011 C00M 120.3(4) . . ?
C014 C011 H011 119.9 . . ?
C013 C012 H012 119.6 . . ?
C015 C012 H012 119.6 . . ?
C015 C012 C013 120.9(4) . . ?
C00X C013 H013 119.8 . . ?
C012 C013 C00X 120.4(4) . . ?
C012 C013 H013 119.8 . . ?
C00Z C014 H014 119.7 . . ?
C011 C014 C00Z 120.6(4) . . ?
C011 C014 H014 119.7 . . ?
C00W C015 H015 119.9 . . ?
C012 C015 C00W 120.2(4) . . ?
C012 C015 H015 119.9 . . ?
C017 C016 H016 120.0 . . ?
C017 C016 C018 120.0(4) . . ?
C018 C016 H016 120.0 . . ?
C00R C017 H017 119.6 . . ?
C016 C017 C00R 120.7(4) . . ?
C016 C017 H017 119.6 . . ?
C00Y C018 H018 119.6 . . ?
C016 C018 C00Y 120.7(4) . . ?
C016 C018 H018 119.6 . . ?
C00G C019 H019 120.3 . . ?
C00G C019 C01G 119.4(5) . . ?
C01G C019 H019 120.3 . . ?
C00L C01A H01D 120.1 . . ?
C01F C01A C00L 119.9(5) . . ?
C01F C01A H01D 120.1 . . ?
C00K C01B H01E 119.5 . . ?
C01K C01B C00K 121.0(4) . . ?
C01K C01B H01E 119.5 . . ?
O008 C01C H01A 109.5 . . ?
O008 C01C H01B 109.5 . . ?
O008 C01C H01C 109.5 . . ?
H01A C01C H01B 109.5 . . ?
H01A C01C H01C 109.5 . . ?
H01B C01C H01C 109.5 . . ?
C00N C01D H01F 120.8 . . ?
C00N C01D C01O 118.3(8) . . ?
C01O C01D H01F 120.8 . . ?
C00K C01E H01G 120.3 . . ?
C01N C01E C00K 119.5(5) . . ?
C01N C01E H01G 120.3 . . ?
C01A C01F H01H 120.0 . . ?
C01G C01F C01A 120.1(5) . . ?
C01G C01F H01H 120.0 . . ?
C019 C01G H01I 119.3 . . ?
C01F C01G C019 121.4(5) . . ?
C01F C01G H01I 119.3 . . ?
C01M C01H H01J 120.1 . . ?
C01O C01H H01J 120.1 . . ?
C01O C01H C01M 119.9(8) . . ?
C01M O01I C01P 118.6(7) . . ?
C00N C7 H7 119.5 . . ?
C01M C7 C00N 121.0(7) . . ?
C01M C7 H7 119.5 . . ?
C01B C01K H01K 119.8 . . ?
C01L C01K C01B 120.4(5) . . ?
C01L C01K H01K 119.8 . . ?
C01K C01L H01L 120.2 . . ?
C01K C01L C01N 119.7(5) . . ?
C01N C01L H01L 120.2 . . ?
C01H C01M O01I 126.5(7) . . ?
C01H C01M C7 119.1(7) . . ?
C7 C01M O01I 114.5(7) . . ?
C01E C01N H01N 119.6 . . ?
C01L C01N C01E 120.7(5) . . ?
C01L C01N H01N 119.6 . . ?
C01D C01O H01O 119.1 . . ?
C01H C01O C01D 121.8(8) . . ?
C01H C01O H01O 119.1 . . ?
O01I C01P H01S 109.5 . . ?
O01I C01P H01T 109.5 . . ?
O01I C01P H01U 109.5 . . ?
H01S C01P H01T 109.5 . . ?
H01S C01P H01U 109.5 . . ?
H01T C01P H01U 109.5 . . ?
C3 C1 C2 124.0(16) . . ?
C3 C1 C4 118.3(14) . . ?
C4 C1 C2 117.6(15) . . ?
P004 C2 H2A 106.9 . . ?
P004 C2 H2B 106.9 . . ?
C1 C2 P004 121.6(12) . . ?
C1 C2 H2A 106.9 . . ?
C1 C2 H2B 106.9 . . ?
H2A C2 H2B 106.7 . . ?
C1 C3 H3 118.8 . . ?
C6 C3 C1 122.4(16) . . ?
C6 C3 H3 118.8 . . ?
C5 C01I H01M 119.2 . . ?
C5 C01I C6 121.6(15) . . ?
C6 C01I H01M 119.2 . . ?
H01P C01J H01Q 109.5 . . ?
H01P C01J H01R 109.5 . . ?
H01Q C01J H01R 109.5 . . ?
O01Q C01J H01P 109.5 . . ?
O01Q C01J H01Q 109.5 . . ?
O01Q C01J H01R 109.5 . . ?
C1 C4 H4 120.0 . . ?
C1 C4 C5 120.1(14) . . ?
C5 C4 H4 120.0 . . ?
C01I C5 C4 118.8(15) . . ?
O01Q C5 C01I 118.1(16) . . ?
O01Q C5 C4 122.9(15) . . ?
C3 C6 C01I 118.9(14) . . ?
C3 C6 H6 120.5 . . ?
C01I C6 H6 120.5 . . ?
C01J O01Q C5 125.7(16) . . ?

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
P002 C00B C00R C017 -178.8(3) . . . . ?
P002 C00B C00Y C018 178.6(3) . . . . ?
P002 C00C C00H C00T 178.1(3) . . . . ?
P002 C00C C00P C010 -177.9(3) . . . . ?
P002 C00D C00M C011 -174.8(3) . . . . ?
P002 C00D C00O C00Z 174.5(3) . . . . ?
P004 C00F C00W C015 174.6(3) . . . . ?
P004 C00F C00X C013 -175.6(3) . . . . ?
P004 C00G C00L C01A 177.0(4) . . . . ?
P004 C00G C019 C01G -176.7(4) . . . . ?
P004 C00K C01B C01K 180.0(3) . . . . ?
P004 C00K C01E C01N 178.9(4) . . . . ?
O008 C00J C00Q C00S -179.1(4) . . . . ?
C009 C00E C00S C00Q 0.8(6) . . . . ?
C009 C00I C00J O008 179.0(3) . . . . ?
C009 C00I C00J C00Q -0.7(5) . . . . ?
C00A P002 C00B C00R -149.3(3) . . . . ?
C00A P002 C00B C00Y 31.6(3) . . . . ?
C00A P002 C00C C00H 32.1(3) . . . . ?
C00A P002 C00C C00P -150.9(3) . . . . ?
C00A P002 C00D C00M 95.9(3) . . . . ?
C00A P002 C00D C00O -77.6(3) . . . . ?
C00A C009 C00E C00S -178.5(3) . . . . ?
C00A C009 C00I C00J 178.5(3) . . . . ?
C00B P002 C00A C009 -171.1(2) . . . . ?
C00B P002 C00C C00H -87.1(3) . . . . ?
C00B P002 C00C C00P 89.9(3) . . . . ?
C00B P002 C00D C00M -146.5(3) . . . . ?
C00B P002 C00D C00O 39.9(3) . . . . ?
C00B C00R C017 C016 -0.5(6) . . . . ?
C00B C00Y C018 C016 0.8(6) . . . . ?
C00C P002 C00A C009 69.3(3) . . . . ?
C00C P002 C00B C00R -28.6(3) . . . . ?
C00C P002 C00B C00Y 152.3(3) . . . . ?
C00C P002 C00D C00M -26.0(3) . . . . ?
C00C P002 C00D C00O 160.5(3) . . . . ?
C00C C00H C00T C00U -0.8(6) . . . . ?
C00C C00P C010 C00U 0.6(6) . . . . ?
C00D P002 C00A C009 -53.2(3) . . . . ?
C00D P002 C00B C00R 93.4(3) . . . . ?
C00D P002 C00B C00Y -85.7(3) . . . . ?
C00D P002 C00C C00H 152.5(3) . . . . ?
C00D P002 C00C C00P -30.6(3) . . . . ?
C00D C00M C011 C014 0.7(6) . . . . ?
C00D C00O C00Z C014 0.3(6) . . . . ?
C00E C009 C00A P002 -97.8(3) . . . . ?
C00E C009 C00I C00J 0.8(5) . . . . ?
C00F P004 C00G C00L 66.5(3) . . . . ?
C00F P004 C00G C019 -114.8(3) . . . . ?
C00F P004 C00K C01B -9.0(4) . . . . ?
C00F P004 C00K C01E 171.7(4) . . . . ?
C00F P004 C00V C00N 169.8(7) . . . . ?
C00F P004 C2 C1 -179.8(14) . . . . ?
C00F C00W C015 C012 0.7(7) . . . . ?
C00F C00X C013 C012 1.7(6) . . . . ?
C00G P004 C00F C00W 55.7(4) . . . . ?
C00G P004 C00F C00X -128.4(3) . . . . ?
C00G P004 C00K C01B -128.1(3) . . . . ?
C00G P004 C00K C01E 52.6(4) . . . . ?
C00G P004 C00V C00N -74.3(8) . . . . ?
C00G P004 C2 C1 -56.8(18) . . . . ?
C00G C00L C01A C01F 0.1(7) . . . . ?
C00G C019 C01G C01F -0.5(8) . . . . ?
C00H C00C C00P C010 -1.0(5) . . . . ?
C00H C00T C00U C010 0.4(6) . . . . ?
C00I C009 C00A P002 84.5(3) . . . . ?
C00I C009 C00E C00S -0.8(5) . . . . ?
C00I C00J C00Q C00S 0.7(6) . . . . ?
C00J C00Q C00S C00E -0.7(6) . . . . ?
C00K P004 C00F C00W -65.5(4) . . . . ?
C00K P004 C00F C00X 110.3(3) . . . . ?
C00K P004 C00G C00L -175.3(3) . . . . ?
C00K P004 C00G C019 3.5(4) . . . . ?
C00K P004 C00V C00N 52.2(9) . . . . ?
C00K P004 C2 C1 62.8(18) . . . . ?
C00K C01B C01K C01L 1.8(7) . . . . ?
C00K C01E C01N C01L 0.4(9) . . . . ?
C00L C00G C019 C01G 2.0(6) . . . . ?
C00L C01A C01F C01G 1.5(8) . . . . ?
C00M C00D C00O C00Z 0.8(5) . . . . ?
C00M C011 C014 C00Z 0.5(7) . . . . ?
C00N C01D C01O C01H -2.7(15) . . . . ?
C00N C7 C01M C01H -0.1(11) . . . . ?
C00N C7 C01M O01I 179.8(8) . . . . ?
C00O C00D C00M C011 -1.3(6) . . . . ?
C00O C00Z C014 C011 -1.0(7) . . . . ?
C00P C00C C00H C00T 1.1(5) . . . . ?
C00R C00B C00Y C018 -0.5(5) . . . . ?
C00T C00U C010 C00P -0.3(6) . . . . ?
C00V P004 C00F C00W 171.4(5) . . . . ?
C00V P004 C00F C00X -12.7(6) . . . . ?
C00V P004 C00G C00L -46.8(4) . . . . ?
C00V P004 C00G C019 131.9(4) . . . . ?
C00V P004 C00K C01B 107.3(5) . . . . ?
C00V P004 C00K C01E -72.1(6) . . . . ?
C00V C00N C01D C01O 179.3(9) . . . . ?
C00V C00N C7 C01M -178.2(7) . . . . ?
C00W C00F C00X C013 0.2(6) . . . . ?
C00X C00F C00W C015 -1.4(6) . . . . ?
C00Y C00B C00R C017 0.3(5) . . . . ?
C013 C012 C015 C00W 1.2(7) . . . . ?
C015 C012 C013 C00X -2.5(7) . . . . ?
C017 C016 C018 C00Y -1.0(7) . . . . ?
C018 C016 C017 C00R 0.8(6) . . . . ?
C019 C00G C00L C01A -1.8(6) . . . . ?
C01A C01F C01G C019 -1.3(9) . . . . ?
C01B C00K C01E C01N -0.4(8) . . . . ?
C01B C01K C01L C01N -1.8(8) . . . . ?
C01C O008 C00J C00I 173.2(4) . . . . ?
C01C O008 C00J C00Q -7.1(6) . . . . ?
C01D C00N C00V P004 58.3(12) . . . . ?
C01D C00N C7 C01M -1.4(12) . . . . ?
C01E C00K C01B C01K -0.7(6) . . . . ?
C7 C00N C00V P004 -125.0(10) . . . . ?
C7 C00N C01D C01O 2.8(13) . . . . ?
C01K C01L C01N C01E 0.7(9) . . . . ?
C01M C01H C01O C01D 1.2(15) . . . . ?
C01O C01H C01M O01I -179.6(9) . . . . ?
C01O C01H C01M C7 0.2(12) . . . . ?
C01P O01I C01M C01H 4.6(16) . . . . ?
C01P O01I C01M C7 -175.3(10) . . . . ?
C1 C3 C6 C01I 1(3) . . . . ?
C1 C4 C5 C01I 2(3) . . . . ?
C1 C4 C5 O01Q 176.1(17) . . . . ?
C2 P004 C00F C00W 179.0(10) . . . . ?
C2 P004 C00F C00X -5.2(10) . . . . ?
C2 P004 C00G C00L -60.8(6) . . . . ?
C2 P004 C00G C019 118.0(6) . . . . ?
C2 P004 C00K C01B 114.3(8) . . . . ?
C2 P004 C00K C01E -65.0(9) . . . . ?
C2 C1 C3 C6 176(2) . . . . ?
C2 C1 C4 C5 -177.3(15) . . . . ?
C3 C1 C2 P004 43(2) . . . . ?
C3 C1 C4 C5 -1(2) . . . . ?
C01I C5 O01Q C01J 169.2(19) . . . . ?
C4 C1 C2 P004 -140.6(19) . . . . ?
C4 C1 C3 C6 -1(3) . . . . ?
C4 C5 O01Q C01J -5(3) . . . . ?
C5 C01I C6 C3 0(3) . . . . ?
C6 C01I C5 C4 -2(2) . . . . ?
C6 C01I C5 O01Q -176.2(16) . . . . ?

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

data_11111a_pl
_database_code_depnum_ccdc_archive 'CCDC 2099228'
loop_
_audit_author_name
_audit_author_address
'Feiyang Li'
;Nanjing University of Posts and Telecommunications
China
;
_audit_update_record             
;
2021-07-26 deposited with the CCDC.	2022-07-31 downloaded from the CCDC.
;
_audit_creation_date             2020-10-20
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Br4 Mn, 2(C22 H22 O2 P)'
_chemical_formula_sum            'C44 H44 Br4 Mn O4 P2'
_chemical_formula_weight         1073.31
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 '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'
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'

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

_cell_length_a                   12.214(5)
_cell_length_b                   18.316(7)
_cell_length_c                   20.436(8)
_cell_angle_alpha                90
_cell_angle_beta                 91.498(10)
_cell_angle_gamma                90
_cell_volume                     4570(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9000
_cell_measurement_temperature    299.15
_cell_measurement_theta_max      27.54
_cell_measurement_theta_min      2.22
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.895
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.3219
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1232 before and 0.0563 after correction.
The Ratio of minimum to maximum transmission is 0.4317.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear greenish'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   greenish
_exptl_crystal_density_diffrn    1.560
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2140
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0947
_diffrn_reflns_av_unetI/netI     0.1031
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            27877
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.173
_diffrn_reflns_theta_min         2.283
_diffrn_ambient_temperature      299.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6135
_reflns_number_total             10012
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.640
_refine_diff_density_min         -1.354
_refine_diff_density_rms         0.172
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.169
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     496
_refine_ls_number_reflns         10012
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1529
_refine_ls_R_factor_gt           0.0849
_refine_ls_restrained_S_all      1.169
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0714P)²+11.1534P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1730
_refine_ls_wR_factor_ref         0.2068
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Ternary CH refined with riding coordinates:
 C00H(H00H), C00R(H00R)
2.b Secondary CH2 refined with riding coordinates:
 C00I(H00A,H00B), C00O(H00C,H00D), C01C(H01C,H01D), C01F(H01I,H01K), C01G(H01L,
 H01M), C01H(H01F,H01G)
2.c Aromatic/amide H refined with riding coordinates:
 C00E(H00E), C00K(H00K), C00M(H00M), C00N(H00N), C00P(H00P), C00Q(H00Q),
 C00S(H00S), C00T(H00T), C00U(H00U), C00V(H00V), C00W(H00W), C00X(H00X),
 C00Y(H00Y), C00Z(H00Z), C010(H010), C011(H011), C012(H012), C013(H013),
 C014(H014), C015(H015), C016(H016), C017(H017), C018(H018), C019(H019),
 C01A(H01A), C01B(H01B), C01D(H01H), C01E(H01E), C01I(H01N), C01J(H01J)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br01 Br -0.04182(7) 0.71083(5) 0.31061(4) 0.0488(2) Uani 1 1 d . . . . .
Br02 Br 0.19180(7) 0.75055(5) 0.45402(4) 0.0478(2) Uani 1 1 d . . . . .
Br03 Br 0.10313(9) 0.91753(5) 0.32859(5) 0.0625(3) Uani 1 1 d . . . . .
Br04 Br 0.27609(7) 0.74413(7) 0.25798(5) 0.0662(3) Uani 1 1 d . . . . .
Mn05 Mn 0.13256(9) 0.78216(6) 0.33651(6) 0.0356(3) Uani 1 1 d . . . . .
P006 P 0.25369(14) 0.44703(9) 0.53978(9) 0.0291(4) Uani 1 1 d . . . . .
P007 P 0.29815(14) 0.95090(10) 0.59527(9) 0.0300(4) Uani 1 1 d . . . . .
O008 O 0.1330(5) 0.3261(3) 0.4761(3) 0.0538(16) Uani 1 1 d . . . . .
O009 O 0.5545(5) 0.9051(4) 0.5474(3) 0.0653(18) Uani 1 1 d . . . . .
O00A O 0.0042(5) 0.4120(3) 0.4578(3) 0.0589(17) Uani 1 1 d . . . . .
O00B O 0.4608(5) 0.8228(3) 0.6061(3) 0.0557(16) Uani 1 1 d . . . . .
C00C C 0.3481(6) 0.3755(4) 0.5638(3) 0.0307(15) Uani 1 1 d . . . . .
C00D C 0.2686(6) 0.4728(4) 0.4549(3) 0.0299(15) Uani 1 1 d . . . . .
C00E C 0.2068(6) 0.5313(4) 0.4299(4) 0.0389(18) Uani 1 1 d . . . . .
H00E H 0.158123 0.555502 0.456571 0.047 Uiso 1 1 calc R U . . .
C00F C 0.4017(6) 0.9929(4) 0.6473(3) 0.0329(16) Uani 1 1 d . . . . .
C00G C 0.2082(6) 0.8970(4) 0.6436(4) 0.0339(16) Uani 1 1 d . . . . .
C00H C 0.0571(6) 0.3707(4) 0.5077(4) 0.0401(19) Uani 1 1 d . . . . .
H00H H 0.003593 0.340439 0.530171 0.048 Uiso 1 1 calc R U . . .
C00I C 0.1142(5) 0.4223(4) 0.5564(4) 0.0351(17) Uani 1 1 d . . . . .
H00A H 0.113213 0.399805 0.599365 0.042 Uiso 1 1 calc R U . . .
H00B H 0.071308 0.466774 0.558502 0.042 Uiso 1 1 calc R U . . .
C00J C 0.2167(6) 1.0215(4) 0.5551(4) 0.0353(17) Uani 1 1 d . . . . .
C00K C 0.4589(6) 0.3921(4) 0.5680(4) 0.047(2) Uani 1 1 d . . . . .
H00K H 0.482501 0.438595 0.556563 0.057 Uiso 1 1 calc R U . . .
C00L C 0.2900(6) 0.5236(4) 0.5927(4) 0.0343(17) Uani 1 1 d . . . . .
C00M C 0.4199(7) 0.9686(5) 0.7113(4) 0.052(2) Uani 1 1 d . . . . .
H00M H 0.376231 0.932421 0.729030 0.062 Uiso 1 1 calc R U . . .
C00N C 0.2177(7) 0.5533(5) 0.3651(4) 0.048(2) Uani 1 1 d . . . . .
H00N H 0.178576 0.593235 0.348810 0.057 Uiso 1 1 calc R U . . .
C00O C 0.3579(6) 0.8987(4) 0.5299(4) 0.0420(19) Uani 1 1 d . . . . .
H00C H 0.303570 0.863676 0.514409 0.050 Uiso 1 1 calc R U . . .
H00D H 0.371256 0.931899 0.494060 0.050 Uiso 1 1 calc R U . . .
C00P C 0.1957(7) 1.0880(4) 0.5879(5) 0.049(2) Uani 1 1 d . . . . .
H00P H 0.228743 1.097600 0.628478 0.059 Uiso 1 1 calc R U . . .
C00Q C 0.1682(6) 1.0079(5) 0.4941(4) 0.048(2) Uani 1 1 d . . . . .
H00Q H 0.182228 0.964366 0.472452 0.057 Uiso 1 1 calc R U . . .
C00R C 0.4640(7) 0.8571(5) 0.5448(4) 0.054(2) Uani 1 1 d . . . . .
H00R H 0.475006 0.820259 0.510827 0.064 Uiso 1 1 calc R U . . .
C00S C 0.1257(8) 1.1382(5) 0.5588(5) 0.061(3) Uani 1 1 d . . . . .
H00S H 0.110214 1.181766 0.580124 0.073 Uiso 1 1 calc R U . . .
C00T C 0.3383(8) 0.4345(5) 0.4148(4) 0.050(2) Uani 1 1 d . . . . .
H00T H 0.378090 0.394847 0.430990 0.060 Uiso 1 1 calc R U . . .
C00U C 0.1122(7) 0.9284(5) 0.6658(4) 0.052(2) Uani 1 1 d . . . . .
H00U H 0.095364 0.976380 0.654593 0.062 Uiso 1 1 calc R U . . .
C00V C 0.3138(6) 0.3060(4) 0.5812(4) 0.050(2) Uani 1 1 d . . . . .
H00V H 0.239910 0.293896 0.578868 0.060 Uiso 1 1 calc R U . . .
C00W C 0.5344(7) 0.3407(5) 0.5887(5) 0.057(2) Uani 1 1 d . . . . .
H00W H 0.608507 0.352444 0.591021 0.069 Uiso 1 1 calc R U . . .
C00X C 0.5000(7) 0.2719(4) 0.6059(5) 0.051(2) Uani 1 1 d . . . . .
H00X H 0.550831 0.237192 0.620100 0.061 Uiso 1 1 calc R U . . .
C00Y C 0.0782(8) 1.1234(6) 0.4974(6) 0.070(3) Uani 1 1 d . . . . .
H00Y H 0.031734 1.157594 0.477629 0.084 Uiso 1 1 calc R U . . .
C00Z C 0.4674(6) 1.0481(4) 0.6214(4) 0.046(2) Uani 1 1 d . . . . .
H00Z H 0.453729 1.065174 0.579056 0.055 Uiso 1 1 calc R U . . .
C010 C 0.0993(8) 1.0590(6) 0.4659(5) 0.067(3) Uani 1 1 d . . . . .
H010 H 0.066736 1.049809 0.425039 0.081 Uiso 1 1 calc R U . . .
C011 C 0.0650(8) 0.8169(6) 0.7211(5) 0.067(3) Uani 1 1 d . . . . .
H011 H 0.017228 0.789900 0.746326 0.080 Uiso 1 1 calc R U . . .
C012 C 0.3231(7) 0.5899(4) 0.5677(4) 0.049(2) Uani 1 1 d . . . . .
H012 H 0.322371 0.597587 0.522708 0.058 Uiso 1 1 calc R U . . .
C013 C 0.3911(8) 0.2548(4) 0.6022(5) 0.062(3) Uani 1 1 d . . . . .
H013 H 0.368360 0.208189 0.613845 0.074 Uiso 1 1 calc R U . . .
C014 C 0.2873(8) 0.5153(6) 0.3254(4) 0.061(3) Uani 1 1 d . . . . .
H014 H 0.293567 0.529460 0.281969 0.073 Uiso 1 1 calc R U . . .
C015 C 0.5524(7) 1.0770(4) 0.6590(5) 0.056(3) Uani 1 1 d . . . . .
H015 H 0.597861 1.112016 0.641049 0.067 Uiso 1 1 calc R U . . .
C016 C 0.0410(8) 0.8890(6) 0.7044(5) 0.066(3) Uani 1 1 d . . . . .
H016 H -0.022603 0.910811 0.719019 0.079 Uiso 1 1 calc R U . . .
C017 C 0.5060(8) 1.0002(6) 0.7480(5) 0.072(3) Uani 1 1 d . . . . .
H017 H 0.520299 0.984288 0.790575 0.086 Uiso 1 1 calc R U . . .
C018 C 0.3576(8) 0.6454(5) 0.6104(5) 0.064(3) Uani 1 1 d . . . . .
H018 H 0.379144 0.690232 0.593619 0.077 Uiso 1 1 calc R U . . .
C019 C 0.5706(8) 1.0552(5) 0.7215(5) 0.069(3) Uani 1 1 d . . . . .
H019 H 0.626021 1.076707 0.746922 0.082 Uiso 1 1 calc R U . . .
C01A C 0.3477(8) 0.4567(6) 0.3485(4) 0.063(3) Uani 1 1 d . . . . .
H01A H 0.394387 0.431935 0.320971 0.076 Uiso 1 1 calc R U . . .
C01B C 0.3598(10) 0.6344(5) 0.6766(6) 0.075(3) Uani 1 1 d . . . . .
H01B H 0.381815 0.671693 0.704849 0.090 Uiso 1 1 calc R U . . .
C01C C 0.0875(10) 0.3133(6) 0.4104(5) 0.079(3) Uani 1 1 d . . . . .
H01C H 0.141816 0.323150 0.377722 0.094 Uiso 1 1 calc R U . . .
H01D H 0.063113 0.263103 0.405648 0.094 Uiso 1 1 calc R U . . .
C01D C 0.2292(8) 0.8242(5) 0.6606(7) 0.088(4) Uani 1 1 d . . . . .
H01H H 0.291134 0.801040 0.645117 0.105 Uiso 1 1 calc R U . . .
C01E C 0.2946(10) 0.5130(5) 0.6594(4) 0.077(3) Uani 1 1 d . . . . .
H01E H 0.273914 0.468269 0.676713 0.092 Uiso 1 1 calc R U . . .
C01F C 0.6323(9) 0.8722(8) 0.5925(7) 0.097(4) Uani 1 1 d . . . . .
H01I H 0.660927 0.908335 0.623132 0.117 Uiso 1 1 calc R U . . .
H01K H 0.692939 0.851407 0.569092 0.117 Uiso 1 1 calc R U . . .
C01G C 0.5727(8) 0.8141(7) 0.6278(6) 0.083(4) Uani 1 1 d . . . . .
H01L H 0.599975 0.766138 0.616431 0.100 Uiso 1 1 calc R U . . .
H01M H 0.580249 0.820661 0.674783 0.100 Uiso 1 1 calc R U . . .
C01H C -0.0027(13) 0.3625(7) 0.4034(6) 0.111(5) Uani 1 1 d . . . . .
H01F H -0.071364 0.335871 0.403667 0.134 Uiso 1 1 calc R U . . .
H01G H 0.001185 0.389067 0.362515 0.134 Uiso 1 1 calc R U . . .
C01I C 0.1589(9) 0.7867(6) 0.7000(7) 0.101(5) Uani 1 1 d . . . . .
H01N H 0.176445 0.739242 0.712590 0.121 Uiso 1 1 calc R U . . .
C01J C 0.3296(14) 0.5684(6) 0.7009(5) 0.109(5) Uani 1 1 d . . . . .
H01J H 0.332531 0.560470 0.745872 0.130 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
Br01 Mn05 2.5425(16) . ?
Br02 Mn05 2.5565(16) . ?
Br03 Mn05 2.5100(17) . ?
Br04 Mn05 2.5061(17) . ?
P006 C00C 1.805(7) . ?
P006 C00D 1.812(7) . ?
P006 C00I 1.804(7) . ?
P006 C00L 1.818(7) . ?
P007 C00F 1.804(7) . ?
P007 C00G 1.793(8) . ?
P007 C00J 1.815(7) . ?
P007 C00O 1.811(8) . ?
O008 C00H 1.405(10) . ?
O008 C01C 1.459(11) . ?
O009 C00R 1.412(11) . ?
O009 C01F 1.440(12) . ?
O00A C00H 1.413(9) . ?
O00A C01H 1.435(12) . ?
O00B C00R 1.403(11) . ?
O00B C01G 1.434(11) . ?
C00C C00K 1.387(10) . ?
C00C C00V 1.389(10) . ?
C00D C00E 1.399(10) . ?
C00D C00T 1.387(11) . ?
C00E H00E 0.9300 . ?
C00E C00N 1.394(11) . ?
C00F C00M 1.394(10) . ?
C00F C00Z 1.403(10) . ?
C00G C00U 1.392(11) . ?
C00G C01D 1.400(11) . ?
C00H H00H 0.9800 . ?
C00H C00I 1.528(10) . ?
C00I H00A 0.9700 . ?
C00I H00B 0.9700 . ?
C00J C00P 1.417(11) . ?
C00J C00Q 1.387(10) . ?
C00K H00K 0.9300 . ?
C00K C00W 1.377(11) . ?
C00L C012 1.382(10) . ?
C00L C01E 1.378(11) . ?
C00M H00M 0.9300 . ?
C00M C017 1.400(12) . ?
C00N H00N 0.9300 . ?
C00N C014 1.379(13) . ?
C00O H00C 0.9700 . ?
C00O H00D 0.9700 . ?
C00O C00R 1.528(11) . ?
C00P H00P 0.9300 . ?
C00P C00S 1.380(12) . ?
C00Q H00Q 0.9300 . ?
C00Q C010 1.376(11) . ?
C00R H00R 0.9800 . ?
C00S H00S 0.9300 . ?
C00S C00Y 1.396(15) . ?
C00T H00T 0.9300 . ?
C00T C01A 1.422(12) . ?
C00U H00U 0.9300 . ?
C00U C016 1.391(12) . ?
C00V H00V 0.9300 . ?
C00V C013 1.391(11) . ?
C00W H00W 0.9300 . ?
C00W C00X 1.377(12) . ?
C00X H00X 0.9300 . ?
C00X C013 1.367(12) . ?
C00Y H00Y 0.9300 . ?
C00Y C010 1.372(15) . ?
C00Z H00Z 0.9300 . ?
C00Z C015 1.382(10) . ?
C010 H010 0.9300 . ?
C011 H011 0.9300 . ?
C011 C016 1.394(14) . ?
C011 C01I 1.353(14) . ?
C012 H012 0.9300 . ?
C012 C018 1.397(12) . ?
C013 H013 0.9300 . ?
C014 H014 0.9300 . ?
C014 C01A 1.379(13) . ?
C015 H015 0.9300 . ?
C015 C019 1.352(13) . ?
C016 H016 0.9300 . ?
C017 H017 0.9300 . ?
C017 C019 1.397(14) . ?
C018 H018 0.9300 . ?
C018 C01B 1.368(14) . ?
C019 H019 0.9300 . ?
C01A H01A 0.9300 . ?
C01B H01B 0.9300 . ?
C01B C01J 1.361(16) . ?
C01C H01C 0.9700 . ?
C01C H01D 0.9700 . ?
C01C C01H 1.429(15) . ?
C01D H01H 0.9300 . ?
C01D C01I 1.377(14) . ?
C01E H01E 0.9300 . ?
C01E C01J 1.383(14) . ?
C01F H01I 0.9700 . ?
C01F H01K 0.9700 . ?
C01F C01G 1.486(15) . ?
C01G H01L 0.9700 . ?
C01G H01M 0.9700 . ?
C01H H01F 0.9700 . ?
C01H H01G 0.9700 . ?
C01I H01N 0.9300 . ?
C01J H01J 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
Br01 Mn05 Br02 107.11(5) . . ?
Br03 Mn05 Br01 112.11(6) . . ?
Br03 Mn05 Br02 108.71(5) . . ?
Br04 Mn05 Br01 108.67(6) . . ?
Br04 Mn05 Br02 110.67(6) . . ?
Br04 Mn05 Br03 109.55(6) . . ?
C00C P006 C00D 111.7(3) . . ?
C00C P006 C00L 104.7(3) . . ?
C00D P006 C00L 109.8(3) . . ?
C00I P006 C00C 111.5(3) . . ?
C00I P006 C00D 111.4(3) . . ?
C00I P006 C00L 107.4(4) . . ?
C00F P007 C00J 109.3(3) . . ?
C00F P007 C00O 111.7(4) . . ?
C00G P007 C00F 109.9(3) . . ?
C00G P007 C00J 107.7(3) . . ?
C00G P007 C00O 112.4(4) . . ?
C00O P007 C00J 105.6(4) . . ?
C00H O008 C01C 106.1(7) . . ?
C00R O009 C01F 105.4(7) . . ?
C00H O00A C01H 103.7(7) . . ?
C00R O00B C01G 106.0(7) . . ?
C00K C00C P006 118.2(5) . . ?
C00K C00C C00V 119.0(7) . . ?
C00V C00C P006 122.7(5) . . ?
C00E C00D P006 118.9(6) . . ?
C00T C00D P006 120.8(6) . . ?
C00T C00D C00E 120.3(7) . . ?
C00D C00E H00E 119.8 . . ?
C00N C00E C00D 120.3(8) . . ?
C00N C00E H00E 119.8 . . ?
C00M C00F P007 120.5(6) . . ?
C00M C00F C00Z 120.4(7) . . ?
C00Z C00F P007 119.0(5) . . ?
C00U C00G P007 119.1(6) . . ?
C00U C00G C01D 117.6(8) . . ?
C01D C00G P007 123.3(6) . . ?
O008 C00H O00A 106.0(7) . . ?
O008 C00H H00H 110.1 . . ?
O008 C00H C00I 111.3(6) . . ?
O00A C00H H00H 110.1 . . ?
O00A C00H C00I 109.3(6) . . ?
C00I C00H H00H 110.1 . . ?
P006 C00I H00A 108.1 . . ?
P006 C00I H00B 108.1 . . ?
C00H C00I P006 116.7(6) . . ?
C00H C00I H00A 108.1 . . ?
C00H C00I H00B 108.1 . . ?
H00A C00I H00B 107.3 . . ?
C00P C00J P007 120.1(6) . . ?
C00Q C00J P007 119.7(6) . . ?
C00Q C00J C00P 120.1(7) . . ?
C00C C00K H00K 119.6 . . ?
C00W C00K C00C 120.9(7) . . ?
C00W C00K H00K 119.6 . . ?
C012 C00L P006 121.9(6) . . ?
C01E C00L P006 118.9(6) . . ?
C01E C00L C012 119.0(7) . . ?
C00F C00M H00M 121.0 . . ?
C00F C00M C017 118.0(8) . . ?
C017 C00M H00M 121.0 . . ?
C00E C00N H00N 120.4 . . ?
C014 C00N C00E 119.2(8) . . ?
C014 C00N H00N 120.4 . . ?
P007 C00O H00C 107.8 . . ?
P007 C00O H00D 107.8 . . ?
H00C C00O H00D 107.1 . . ?
C00R C00O P007 118.2(6) . . ?
C00R C00O H00C 107.8 . . ?
C00R C00O H00D 107.8 . . ?
C00J C00P H00P 120.4 . . ?
C00S C00P C00J 119.2(8) . . ?
C00S C00P H00P 120.4 . . ?
C00J C00Q H00Q 120.1 . . ?
C010 C00Q C00J 119.8(8) . . ?
C010 C00Q H00Q 120.1 . . ?
O009 C00R C00O 110.8(7) . . ?
O009 C00R H00R 109.5 . . ?
O00B C00R O009 106.6(7) . . ?
O00B C00R C00O 111.0(7) . . ?
O00B C00R H00R 109.5 . . ?
C00O C00R H00R 109.5 . . ?
C00P C00S H00S 120.2 . . ?
C00P C00S C00Y 119.7(9) . . ?
C00Y C00S H00S 120.2 . . ?
C00D C00T H00T 120.5 . . ?
C00D C00T C01A 119.0(8) . . ?
C01A C00T H00T 120.5 . . ?
C00G C00U H00U 119.5 . . ?
C016 C00U C00G 121.0(8) . . ?
C016 C00U H00U 119.5 . . ?
C00C C00V H00V 120.3 . . ?
C00C C00V C013 119.4(7) . . ?
C013 C00V H00V 120.3 . . ?
C00K C00W H00W 120.1 . . ?
C00K C00W C00X 119.9(8) . . ?
C00X C00W H00W 120.1 . . ?
C00W C00X H00X 120.0 . . ?
C013 C00X C00W 120.0(8) . . ?
C013 C00X H00X 120.0 . . ?
C00S C00Y H00Y 119.6 . . ?
C010 C00Y C00S 120.7(9) . . ?
C010 C00Y H00Y 119.6 . . ?
C00F C00Z H00Z 120.2 . . ?
C015 C00Z C00F 119.6(8) . . ?
C015 C00Z H00Z 120.2 . . ?
C00Q C010 H010 119.7 . . ?
C00Y C010 C00Q 120.5(9) . . ?
C00Y C010 H010 119.7 . . ?
C016 C011 H011 120.6 . . ?
C01I C011 H011 120.6 . . ?
C01I C011 C016 118.9(9) . . ?
C00L C012 H012 120.1 . . ?
C00L C012 C018 119.7(8) . . ?
C018 C012 H012 120.1 . . ?
C00V C013 H013 119.6 . . ?
C00X C013 C00V 120.9(8) . . ?
C00X C013 H013 119.6 . . ?
C00N C014 H014 119.2 . . ?
C00N C014 C01A 121.6(8) . . ?
C01A C014 H014 119.2 . . ?
C00Z C015 H015 119.5 . . ?
C019 C015 C00Z 121.0(8) . . ?
C019 C015 H015 119.5 . . ?
C00U C016 C011 120.0(9) . . ?
C00U C016 H016 120.0 . . ?
C011 C016 H016 120.0 . . ?
C00M C017 H017 119.5 . . ?
C019 C017 C00M 121.0(8) . . ?
C019 C017 H017 119.5 . . ?
C012 C018 H018 119.8 . . ?
C01B C018 C012 120.5(9) . . ?
C01B C018 H018 119.8 . . ?
C015 C019 C017 119.9(8) . . ?
C015 C019 H019 120.1 . . ?
C017 C019 H019 120.1 . . ?
C00T C01A H01A 120.2 . . ?
C014 C01A C00T 119.6(9) . . ?
C014 C01A H01A 120.2 . . ?
C018 C01B H01B 120.2 . . ?
C01J C01B C018 119.6(9) . . ?
C01J C01B H01B 120.2 . . ?
O008 C01C H01C 110.7 . . ?
O008 C01C H01D 110.7 . . ?
H01C C01C H01D 108.8 . . ?
C01H C01C O008 105.3(8) . . ?
C01H C01C H01C 110.7 . . ?
C01H C01C H01D 110.7 . . ?
C00G C01D H01H 119.8 . . ?
C01I C01D C00G 120.5(9) . . ?
C01I C01D H01H 119.8 . . ?
C00L C01E H01E 119.7 . . ?
C00L C01E C01J 120.5(9) . . ?
C01J C01E H01E 119.7 . . ?
O009 C01F H01I 110.4 . . ?
O009 C01F H01K 110.4 . . ?
O009 C01F C01G 106.7(8) . . ?
H01I C01F H01K 108.6 . . ?
C01G C01F H01I 110.4 . . ?
C01G C01F H01K 110.4 . . ?
O00B C01G C01F 104.2(8) . . ?
O00B C01G H01L 110.9 . . ?
O00B C01G H01M 110.9 . . ?
C01F C01G H01L 110.9 . . ?
C01F C01G H01M 110.9 . . ?
H01L C01G H01M 108.9 . . ?
O00A C01H H01F 110.3 . . ?
O00A C01H H01G 110.3 . . ?
C01C C01H O00A 107.0(8) . . ?
C01C C01H H01F 110.3 . . ?
C01C C01H H01G 110.3 . . ?
H01F C01H H01G 108.6 . . ?
C011 C01I C01D 122.0(10) . . ?
C011 C01I H01N 119.0 . . ?
C01D C01I H01N 119.0 . . ?
C01B C01J C01E 120.7(10) . . ?
C01B C01J H01J 119.7 . . ?
C01E C01J H01J 119.7 . . ?

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
P006 C00C C00K C00W 177.3(7) . . . . ?
P006 C00C C00V C013 -177.0(7) . . . . ?
P006 C00D C00E C00N 178.9(6) . . . . ?
P006 C00D C00T C01A -179.8(6) . . . . ?
P006 C00L C012 C018 -175.5(7) . . . . ?
P006 C00L C01E C01J 175.3(11) . . . . ?
P007 C00F C00M C017 176.1(8) . . . . ?
P007 C00F C00Z C015 -175.1(7) . . . . ?
P007 C00G C00U C016 -178.9(7) . . . . ?
P007 C00G C01D C01I 177.4(10) . . . . ?
P007 C00J C00P C00S -174.3(7) . . . . ?
P007 C00J C00Q C010 174.8(7) . . . . ?
P007 C00O C00R O009 -76.4(9) . . . . ?
P007 C00O C00R O00B 41.9(9) . . . . ?
O008 C00H C00I P006 26.9(8) . . . . ?
O008 C01C C01H O00A 11.1(14) . . . . ?
O009 C01F C01G O00B -6.5(14) . . . . ?
O00A C00H C00I P006 -89.8(7) . . . . ?
C00C P006 C00D C00E -175.4(5) . . . . ?
C00C P006 C00D C00T 6.0(7) . . . . ?
C00C P006 C00I C00H -79.0(6) . . . . ?
C00C P006 C00L C012 120.2(7) . . . . ?
C00C P006 C00L C01E -53.6(9) . . . . ?
C00C C00K C00W C00X -0.3(14) . . . . ?
C00C C00V C013 C00X 0.0(15) . . . . ?
C00D P006 C00C C00K 68.7(7) . . . . ?
C00D P006 C00C C00V -114.4(7) . . . . ?
C00D P006 C00I C00H 46.6(6) . . . . ?
C00D P006 C00L C012 0.2(8) . . . . ?
C00D P006 C00L C01E -173.7(8) . . . . ?
C00D C00E C00N C014 2.3(12) . . . . ?
C00D C00T C01A C014 -0.5(13) . . . . ?
C00E C00D C00T C01A 1.6(11) . . . . ?
C00E C00N C014 C01A -1.1(13) . . . . ?
C00F P007 C00G C00U 93.5(7) . . . . ?
C00F P007 C00G C01D -86.5(9) . . . . ?
C00F P007 C00J C00P -33.7(7) . . . . ?
C00F P007 C00J C00Q 151.1(6) . . . . ?
C00F P007 C00O C00R 36.5(8) . . . . ?
C00F C00M C017 C019 0.9(16) . . . . ?
C00F C00Z C015 C019 -2.9(14) . . . . ?
C00G P007 C00F C00M 15.2(8) . . . . ?
C00G P007 C00F C00Z -167.9(6) . . . . ?
C00G P007 C00J C00P 85.7(7) . . . . ?
C00G P007 C00J C00Q -89.4(7) . . . . ?
C00G P007 C00O C00R -87.5(7) . . . . ?
C00G C00U C016 C011 -0.4(15) . . . . ?
C00G C01D C01I C011 3(2) . . . . ?
C00H O008 C01C C01H 10.6(12) . . . . ?
C00H O00A C01H C01C -28.5(13) . . . . ?
C00I P006 C00C C00K -165.8(6) . . . . ?
C00I P006 C00C C00V 11.1(8) . . . . ?
C00I P006 C00D C00E 59.1(6) . . . . ?
C00I P006 C00D C00T -119.5(6) . . . . ?
C00I P006 C00L C012 -121.1(7) . . . . ?
C00I P006 C00L C01E 65.1(8) . . . . ?
C00J P007 C00F C00M 133.2(7) . . . . ?
C00J P007 C00F C00Z -49.9(7) . . . . ?
C00J P007 C00G C00U -25.5(7) . . . . ?
C00J P007 C00G C01D 154.5(9) . . . . ?
C00J P007 C00O C00R 155.3(6) . . . . ?
C00J C00P C00S C00Y -1.0(13) . . . . ?
C00J C00Q C010 C00Y 0.1(14) . . . . ?
C00K C00C C00V C013 -0.1(13) . . . . ?
C00K C00W C00X C013 0.2(15) . . . . ?
C00L P006 C00C C00K -50.0(7) . . . . ?
C00L P006 C00C C00V 126.9(7) . . . . ?
C00L P006 C00D C00E -59.8(6) . . . . ?
C00L P006 C00D C00T 121.7(6) . . . . ?
C00L P006 C00I C00H 166.9(5) . . . . ?
C00L C012 C018 C01B 0.6(14) . . . . ?
C00L C01E C01J C01B 0(2) . . . . ?
C00M C00F C00Z C015 1.8(13) . . . . ?
C00M C017 C019 C015 -2.0(17) . . . . ?
C00N C014 C01A C00T 0.3(14) . . . . ?
C00O P007 C00F C00M -110.3(7) . . . . ?
C00O P007 C00F C00Z 66.7(7) . . . . ?
C00O P007 C00G C00U -141.4(6) . . . . ?
C00O P007 C00G C01D 38.6(9) . . . . ?
C00O P007 C00J C00P -154.0(6) . . . . ?
C00O P007 C00J C00Q 30.8(7) . . . . ?
C00P C00J C00Q C010 -0.4(12) . . . . ?
C00P C00S C00Y C010 0.8(15) . . . . ?
C00Q C00J C00P C00S 0.8(12) . . . . ?
C00R O009 C01F C01G -13.8(13) . . . . ?
C00R O00B C01G C01F 24.6(12) . . . . ?
C00S C00Y C010 C00Q -0.3(16) . . . . ?
C00T C00D C00E C00N -2.5(11) . . . . ?
C00U C00G C01D C01I -2.6(17) . . . . ?
C00V C00C C00K C00W 0.2(13) . . . . ?
C00W C00X C013 C00V -0.1(16) . . . . ?
C00Z C00F C00M C017 -0.8(13) . . . . ?
C00Z C015 C019 C017 3.0(16) . . . . ?
C012 C00L C01E C01J 1.3(17) . . . . ?
C012 C018 C01B C01J 0.9(18) . . . . ?
C016 C011 C01I C01D -3(2) . . . . ?
C018 C01B C01J C01E -1(2) . . . . ?
C01C O008 C00H O00A -28.7(8) . . . . ?
C01C O008 C00H C00I -147.5(7) . . . . ?
C01D C00G C00U C016 1.2(14) . . . . ?
C01E C00L C012 C018 -1.7(13) . . . . ?
C01F O009 C00R O00B 29.7(10) . . . . ?
C01F O009 C00R C00O 150.6(9) . . . . ?
C01G O00B C00R O009 -34.4(9) . . . . ?
C01G O00B C00R C00O -155.2(8) . . . . ?
C01H O00A C00H O008 35.3(10) . . . . ?
C01H O00A C00H C00I 155.4(9) . . . . ?
C01I C011 C016 C00U 1.0(17) . . . . ?

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

data_zqmx20201226_0ma
_database_code_depnum_ccdc_archive 'CCDC 2099227'
loop_
_audit_author_name
_audit_author_address
'Feiyang Li'
;Nanjing University of Posts and Telecommunications
China
;
_audit_update_record             
;
2021-07-26 deposited with the CCDC.	2022-07-31 downloaded from the CCDC.
;
_audit_creation_date             2020-12-26
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Cl4 Mn, 2(C25 H21 F P)'
_chemical_formula_sum            'C50 H42 Cl4 F2 Mn P2'
_chemical_formula_weight         939.51
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   20.7350(19)
_cell_length_b                   18.5345(17)
_cell_length_c                   23.384(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     8986.9(14)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9990
_cell_measurement_temperature    294.65
_cell_measurement_theta_max      27.066
_cell_measurement_theta_min      2.282
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.646
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6156
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1030 before and 0.0548 after correction.
The Ratio of minimum to maximum transmission is 0.8255.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear greenish'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   greenish
_exptl_crystal_colour_primary    ?
_exptl_crystal_density_diffrn    1.389
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3864
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0684
_diffrn_reflns_av_unetI/netI     0.0452
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            76978
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.356
_diffrn_reflns_theta_min         2.198
_diffrn_ambient_temperature      294.65
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7219
_reflns_number_total             11185
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.349
_refine_diff_density_min         -0.338
_refine_diff_density_rms         0.065
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     532
_refine_ls_number_reflns         11185
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0939
_refine_ls_R_factor_gt           0.0483
_refine_ls_restrained_S_all      1.009
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0410P)²+5.7895P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0941
_refine_ls_wR_factor_ref         0.1111
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C00M(H00A,H00B), C00S(H00C,H00D)
2.b Aromatic/amide H refined with riding coordinates:
 C00H(H00H), C00I(H00I), C00J(H00J), C00L(H00L), C00N(H00N), C00O(H00O),
 C00P(H00P), C00Q(H00Q), C00R(H00R), C00T(H00T), C00U(H00U), C00V(H00V),
 C00W(H00W), C00X(H00X), C00Y(H00Y), C00Z(H00Z), C010(H010), C011(H011),
 C012(H012), C013(H013), C015(H015), C016(H016), C017(H017), C018(H018),
 C019(H019), C01A(H01A), C01B(H01B), C01C(H01C), C01D(H01D), C01E(H01E),
 C01F(H01F), C01G(H01G), C01H(H01H), C01I(H01I), C01J(H01J), C01K(H01K),
 C01L(H01L), C01N(H01N)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn01 Mn 0.65616(2) 1.09439(2) 0.65884(2) 0.03559(10) Uani 1 1 d . . . . .
P002 P 0.66203(3) 1.02559(3) 0.35461(3) 0.03224(14) Uani 1 1 d . . . . .
P003 P 1.05885(3) 0.86256(3) 0.37153(3) 0.03403(14) Uani 1 1 d . . . . .
Cl04 Cl 0.62158(4) 1.20009(4) 0.61140(3) 0.05547(19) Uani 1 1 d . . . . .
Cl05 Cl 0.74818(4) 1.12051(4) 0.71667(3) 0.0590(2) Uani 1 1 d . . . . .
Cl06 Cl 0.68829(4) 1.00458(4) 0.59389(3) 0.0610(2) Uani 1 1 d . . . . .
Cl07 Cl 0.57188(4) 1.05132(4) 0.71784(3) 0.0615(2) Uani 1 1 d . . . . .
F1 F 0.58976(11) 0.69443(10) 0.44539(9) 0.0868(6) Uani 1 1 d . . . . .
C009 C 0.73234(11) 1.01106(13) 0.39785(10) 0.0344(5) Uani 1 1 d . . . . .
C00A C 0.97950(11) 0.83399(13) 0.39131(10) 0.0358(5) Uani 1 1 d . . . . .
F00B F 1.02552(15) 0.58240(13) 0.19610(11) 0.1313(11) Uani 1 1 d . . . . .
C00C C 0.59585(11) 1.05462(12) 0.39798(10) 0.0347(5) Uani 1 1 d . . . . .
C00D C 0.62557(11) 0.87837(13) 0.35342(10) 0.0365(5) Uani 1 1 d . . . . .
C00E C 0.68145(12) 1.09028(13) 0.30045(10) 0.0363(5) Uani 1 1 d . . . . .
C00F C 1.11977(12) 0.81130(13) 0.40769(10) 0.0370(5) Uani 1 1 d . . . . .
C00G C 1.06651(12) 0.95670(12) 0.38847(10) 0.0362(5) Uani 1 1 d . . . . .
C00H C 1.01956(12) 0.99035(14) 0.42097(11) 0.0413(6) Uani 1 1 d . . . . .
H00H H 0.984584 0.963934 0.434436 0.050 Uiso 1 1 calc R U . . .
C00I C 0.72958(13) 0.96771(14) 0.44612(10) 0.0418(6) Uani 1 1 d . . . . .
H00I H 0.691356 0.944504 0.455842 0.050 Uiso 1 1 calc R U . . .
C00J C 0.56500(12) 0.86460(15) 0.37545(12) 0.0465(6) Uani 1 1 d . . . . .
H00J H 0.531939 0.897639 0.369376 0.056 Uiso 1 1 calc R U . . .
C00K C 1.05735(13) 0.77958(15) 0.26985(10) 0.0425(6) Uani 1 1 d . . . . .
C00L C 0.72194(13) 1.07043(14) 0.25564(10) 0.0430(6) Uani 1 1 d . . . . .
H00L H 0.736545 1.023127 0.252806 0.052 Uiso 1 1 calc R U . . .
C00M C 0.63857(12) 0.94416(13) 0.31731(10) 0.0389(6) Uani 1 1 d . . . . .
H00A H 0.599975 0.954604 0.295377 0.047 Uiso 1 1 calc R U . . .
H00B H 0.672388 0.932227 0.290254 0.047 Uiso 1 1 calc R U . . .
C00N C 0.96767(13) 0.79319(14) 0.43997(11) 0.0452(6) Uani 1 1 d . . . . .
H00N H 1.001764 0.777557 0.462639 0.054 Uiso 1 1 calc R U . . .
C00O C 0.60306(13) 1.07275(14) 0.45514(11) 0.0430(6) Uani 1 1 d . . . . .
H00O H 0.643833 1.073160 0.471715 0.052 Uiso 1 1 calc R U . . .
C00P C 1.17277(13) 0.84527(15) 0.43146(12) 0.0468(7) Uani 1 1 d . . . . .
H00P H 1.174702 0.895371 0.432739 0.056 Uiso 1 1 calc R U . . .
C00Q C 0.53443(12) 1.05495(15) 0.37347(12) 0.0470(7) Uani 1 1 d . . . . .
H00Q H 0.529269 1.043974 0.334937 0.056 Uiso 1 1 calc R U . . .
C00R C 0.92783(12) 0.85819(15) 0.35836(11) 0.0450(6) Uani 1 1 d . . . . .
H00R H 0.935354 0.886124 0.326007 0.054 Uiso 1 1 calc R U . . .
C00S C 1.06916(13) 0.85335(15) 0.29470(10) 0.0443(6) Uani 1 1 d . . . . .
H00C H 1.040250 0.887092 0.276041 0.053 Uiso 1 1 calc R U . . .
H00D H 1.112858 0.867648 0.285166 0.053 Uiso 1 1 calc R U . . .
C00T C 0.74037(13) 1.12067(15) 0.21556(11) 0.0467(6) Uani 1 1 d . . . . .
H00T H 0.767400 1.107246 0.185663 0.056 Uiso 1 1 calc R U . . .
C00U C 1.11674(14) 0.73640(14) 0.40674(12) 0.0484(7) Uani 1 1 d . . . . .
H00U H 1.081030 0.713222 0.391197 0.058 Uiso 1 1 calc R U . . .
C00V C 0.78385(14) 0.95912(15) 0.47970(11) 0.0483(7) Uani 1 1 d . . . . .
H00V H 0.781953 0.930430 0.512285 0.058 Uiso 1 1 calc R U . . .
C00W C 0.71906(14) 1.19025(15) 0.21956(12) 0.0509(7) Uani 1 1 d . . . . .
H00W H 0.731583 1.224042 0.192332 0.061 Uiso 1 1 calc R U . . .
C00X C 0.54970(15) 1.09014(15) 0.48726(12) 0.0548(7) Uani 1 1 d . . . . .
H00X H 0.554601 1.102800 0.525500 0.066 Uiso 1 1 calc R U . . .
C00Y C 0.90468(16) 0.77586(16) 0.45461(13) 0.0576(8) Uani 1 1 d . . . . .
H00Y H 0.896478 0.748250 0.487008 0.069 Uiso 1 1 calc R U . . .
C00Z C 0.55273(14) 0.80274(16) 0.40626(13) 0.0549(7) Uani 1 1 d . . . . .
H00Z H 0.511780 0.793556 0.420766 0.066 Uiso 1 1 calc R U . . .
C010 C 0.99862(14) 0.76311(16) 0.24537(12) 0.0528(7) Uani 1 1 d . . . . .
H010 H 0.965909 0.797441 0.245464 0.063 Uiso 1 1 calc R U . . .
C011 C 0.48150(13) 1.07160(16) 0.40655(14) 0.0555(8) Uani 1 1 d . . . . .
H011 H 0.440455 1.071095 0.390518 0.067 Uiso 1 1 calc R U . . .
C012 C 0.78980(13) 1.04458(15) 0.38356(12) 0.0505(7) Uani 1 1 d . . . . .
H012 H 0.791937 1.073944 0.351360 0.061 Uiso 1 1 calc R U . . .
C013 C 0.66027(14) 1.16103(14) 0.30436(12) 0.0485(7) Uani 1 1 d . . . . .
H013 H 0.633452 1.175132 0.334210 0.058 Uiso 1 1 calc R U . . .
C014 C 0.60152(15) 0.75579(16) 0.41490(13) 0.0553(7) Uani 1 1 d . . . . .
C015 C 1.02436(14) 1.06284(15) 0.43352(12) 0.0487(7) Uani 1 1 d . . . . .
H015 H 0.992788 1.085205 0.455505 0.058 Uiso 1 1 calc R U . . .
C016 C 1.11897(14) 0.99638(15) 0.36870(12) 0.0520(7) Uani 1 1 d . . . . .
H016 H 1.150793 0.974376 0.346764 0.062 Uiso 1 1 calc R U . . .
C017 C 1.07592(16) 1.10196(15) 0.41345(12) 0.0547(8) Uani 1 1 d . . . . .
H017 H 1.078738 1.151072 0.421197 0.066 Uiso 1 1 calc R U . . .
C018 C 0.48939(14) 1.08896(15) 0.46334(14) 0.0562(8) Uani 1 1 d . . . . .
H018 H 0.453563 1.099961 0.485621 0.067 Uiso 1 1 calc R U . . .
C019 C 0.84029(14) 0.99255(17) 0.46532(12) 0.0550(7) Uani 1 1 d . . . . .
H019 H 0.876487 0.986888 0.488368 0.066 Uiso 1 1 calc R U . . .
C01A C 0.86574(14) 0.84078(17) 0.37369(14) 0.0565(8) Uani 1 1 d . . . . .
H01A H 0.831253 0.857037 0.351761 0.068 Uiso 1 1 calc R U . . .
C01B C 0.67342(13) 0.82810(15) 0.36202(14) 0.0554(8) Uani 1 1 d . . . . .
H01B H 0.714094 0.835963 0.346474 0.067 Uiso 1 1 calc R U . . .
C01C C 1.16702(16) 0.69673(16) 0.42900(14) 0.0618(8) Uani 1 1 d . . . . .
H01C H 1.165030 0.646604 0.428789 0.074 Uiso 1 1 calc R U . . .
C01D C 1.12318(16) 1.06881(16) 0.38206(13) 0.0614(8) Uani 1 1 d . . . . .
H01D H 1.158525 1.095391 0.369589 0.074 Uiso 1 1 calc R U . . .
C01E C 0.85467(14) 0.79942(17) 0.42131(15) 0.0601(8) Uani 1 1 d . . . . .
H01E H 0.812597 0.787228 0.431121 0.072 Uiso 1 1 calc R U . . .
C01F C 1.21996(16) 0.73077(18) 0.45146(15) 0.0664(9) Uani 1 1 d . . . . .
H01F H 1.254137 0.703576 0.465550 0.080 Uiso 1 1 calc R U . . .
C01G C 1.22287(15) 0.80450(18) 0.45330(14) 0.0621(8) Uani 1 1 d . . . . .
H01G H 1.258589 0.827195 0.469256 0.074 Uiso 1 1 calc R U . . .
C01H C 0.67937(16) 1.21036(15) 0.26348(14) 0.0602(8) Uani 1 1 d . . . . .
H01H H 0.665087 1.257833 0.265847 0.072 Uiso 1 1 calc R U . . .
C01I C 0.98764(17) 0.69691(18) 0.22087(13) 0.0647(9) Uani 1 1 d . . . . .
H01I H 0.947888 0.686249 0.204514 0.078 Uiso 1 1 calc R U . . .
C01J C 0.66217(15) 0.76617(16) 0.39331(16) 0.0667(9) Uani 1 1 d . . . . .
H01J H 0.694757 0.732601 0.399514 0.080 Uiso 1 1 calc R U . . .
C01K C 0.84383(14) 1.03452(19) 0.41696(14) 0.0658(9) Uani 1 1 d . . . . .
H01K H 0.882651 1.056111 0.406782 0.079 Uiso 1 1 calc R U . . .
C01L C 1.10504(16) 0.7277(2) 0.26807(14) 0.0752(11) Uani 1 1 d . . . . .
H01L H 1.145414 0.737922 0.283389 0.090 Uiso 1 1 calc R U . . .
C01M C 1.0357(2) 0.64737(19) 0.22093(14) 0.0761(11) Uani 1 1 d . . . . .
C01N C 1.0939(2) 0.6613(2) 0.24413(17) 0.1008(15) Uani 1 1 d . . . . .
H01N H 1.126150 0.626407 0.243881 0.121 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
Mn01 Cl04 2.3628(8) . ?
Mn01 Cl05 2.3882(8) . ?
Mn01 Cl06 2.3497(8) . ?
Mn01 Cl07 2.3653(8) . ?
P002 C009 1.795(2) . ?
P002 C00C 1.789(2) . ?
P002 C00E 1.790(2) . ?
P002 C00M 1.810(2) . ?
P003 C00A 1.789(2) . ?
P003 C00F 1.793(2) . ?
P003 C00G 1.796(2) . ?
P003 C00S 1.817(2) . ?
F1 C014 1.364(3) . ?
C009 C00I 1.387(3) . ?
C009 C012 1.385(3) . ?
C00A C00N 1.388(3) . ?
C00A C00R 1.394(3) . ?
F00B C01M 1.353(4) . ?
C00C C00O 1.386(3) . ?
C00C C00Q 1.397(3) . ?
C00D C00J 1.381(3) . ?
C00D C00M 1.508(3) . ?
C00D C01B 1.376(4) . ?
C00E C00L 1.392(3) . ?
C00E C013 1.386(3) . ?
C00F C00P 1.383(3) . ?
C00F C00U 1.390(3) . ?
C00G C00H 1.384(3) . ?
C00G C016 1.392(3) . ?
C00H H00H 0.9300 . ?
C00H C015 1.379(4) . ?
C00I H00I 0.9300 . ?
C00I C00V 1.381(4) . ?
C00J H00J 0.9300 . ?
C00J C00Z 1.378(4) . ?
C00K C00S 1.506(4) . ?
C00K C010 1.380(4) . ?
C00K C01L 1.380(4) . ?
C00L H00L 0.9300 . ?
C00L C00T 1.375(4) . ?
C00M H00A 0.9700 . ?
C00M H00B 0.9700 . ?
C00N H00N 0.9300 . ?
C00N C00Y 1.388(4) . ?
C00O H00O 0.9300 . ?
C00O C00X 1.376(4) . ?
C00P H00P 0.9300 . ?
C00P C01G 1.382(4) . ?
C00Q H00Q 0.9300 . ?
C00Q C011 1.378(4) . ?
C00R H00R 0.9300 . ?
C00R C01A 1.375(4) . ?
C00S H00C 0.9700 . ?
C00S H00D 0.9700 . ?
C00T H00T 0.9300 . ?
C00T C00W 1.366(4) . ?
C00U H00U 0.9300 . ?
C00U C01C 1.378(4) . ?
C00V H00V 0.9300 . ?
C00V C019 1.366(4) . ?
C00W H00W 0.9300 . ?
C00W C01H 1.368(4) . ?
C00X H00X 0.9300 . ?
C00X C018 1.370(4) . ?
C00Y H00Y 0.9300 . ?
C00Y C01E 1.368(4) . ?
C00Z H00Z 0.9300 . ?
C00Z C014 1.350(4) . ?
C010 H010 0.9300 . ?
C010 C01I 1.373(4) . ?
C011 H011 0.9300 . ?
C011 C018 1.376(4) . ?
C012 H012 0.9300 . ?
C012 C01K 1.378(4) . ?
C013 H013 0.9300 . ?
C013 C01H 1.381(4) . ?
C014 C01J 1.369(4) . ?
C015 H015 0.9300 . ?
C015 C017 1.374(4) . ?
C016 H016 0.9300 . ?
C016 C01D 1.381(4) . ?
C017 H017 0.9300 . ?
C017 C01D 1.370(4) . ?
C018 H018 0.9300 . ?
C019 H019 0.9300 . ?
C019 C01K 1.375(4) . ?
C01A H01A 0.9300 . ?
C01A C01E 1.371(4) . ?
C01B H01B 0.9300 . ?
C01B C01J 1.381(4) . ?
C01C H01C 0.9300 . ?
C01C C01F 1.371(4) . ?
C01D H01D 0.9300 . ?
C01E H01E 0.9300 . ?
C01F H01F 0.9300 . ?
C01F C01G 1.368(4) . ?
C01G H01G 0.9300 . ?
C01H H01H 0.9300 . ?
C01I H01I 0.9300 . ?
C01I C01M 1.355(5) . ?
C01J H01J 0.9300 . ?
C01K H01K 0.9300 . ?
C01L H01L 0.9300 . ?
C01L C01N 1.371(5) . ?
C01M C01N 1.349(5) . ?
C01N H01N 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
Cl04 Mn01 Cl05 109.89(3) . . ?
Cl04 Mn01 Cl07 109.23(3) . . ?
Cl06 Mn01 Cl04 111.71(3) . . ?
Cl06 Mn01 Cl05 106.45(3) . . ?
Cl06 Mn01 Cl07 110.33(3) . . ?
Cl07 Mn01 Cl05 109.17(3) . . ?
C009 P002 C00M 111.39(11) . . ?
C00C P002 C009 110.41(11) . . ?
C00C P002 C00E 111.86(11) . . ?
C00C P002 C00M 108.53(11) . . ?
C00E P002 C009 108.45(11) . . ?
C00E P002 C00M 106.15(11) . . ?
C00A P003 C00F 111.66(11) . . ?
C00A P003 C00G 108.17(12) . . ?
C00A P003 C00S 109.62(12) . . ?
C00F P003 C00G 110.40(11) . . ?
C00F P003 C00S 109.49(12) . . ?
C00G P003 C00S 107.39(12) . . ?
C00I C009 P002 120.81(19) . . ?
C012 C009 P002 119.71(19) . . ?
C012 C009 C00I 119.5(2) . . ?
C00N C00A P003 122.4(2) . . ?
C00N C00A C00R 119.5(2) . . ?
C00R C00A P003 117.95(18) . . ?
C00O C00C P002 122.46(19) . . ?
C00O C00C C00Q 119.5(2) . . ?
C00Q C00C P002 117.91(18) . . ?
C00J C00D C00M 121.4(2) . . ?
C01B C00D C00J 118.4(3) . . ?
C01B C00D C00M 120.1(2) . . ?
C00L C00E P002 119.42(19) . . ?
C013 C00E P002 121.1(2) . . ?
C013 C00E C00L 119.4(2) . . ?
C00P C00F P003 120.54(19) . . ?
C00P C00F C00U 119.8(2) . . ?
C00U C00F P003 119.3(2) . . ?
C00H C00G P003 119.79(19) . . ?
C00H C00G C016 119.6(2) . . ?
C016 C00G P003 120.6(2) . . ?
C00G C00H H00H 119.8 . . ?
C015 C00H C00G 120.4(2) . . ?
C015 C00H H00H 119.8 . . ?
C009 C00I H00I 120.1 . . ?
C00V C00I C009 119.7(2) . . ?
C00V C00I H00I 120.1 . . ?
C00D C00J H00J 119.4 . . ?
C00Z C00J C00D 121.1(3) . . ?
C00Z C00J H00J 119.4 . . ?
C010 C00K C00S 120.3(2) . . ?
C010 C00K C01L 117.8(3) . . ?
C01L C00K C00S 121.9(3) . . ?
C00E C00L H00L 119.9 . . ?
C00T C00L C00E 120.1(2) . . ?
C00T C00L H00L 119.9 . . ?
P002 C00M H00A 108.1 . . ?
P002 C00M H00B 108.1 . . ?
C00D C00M P002 116.91(17) . . ?
C00D C00M H00A 108.1 . . ?
C00D C00M H00B 108.1 . . ?
H00A C00M H00B 107.3 . . ?
C00A C00N H00N 120.2 . . ?
C00Y C00N C00A 119.6(3) . . ?
C00Y C00N H00N 120.2 . . ?
C00C C00O H00O 120.1 . . ?
C00X C00O C00C 119.8(3) . . ?
C00X C00O H00O 120.1 . . ?
C00F C00P H00P 120.1 . . ?
C01G C00P C00F 119.8(3) . . ?
C01G C00P H00P 120.1 . . ?
C00C C00Q H00Q 120.1 . . ?
C011 C00Q C00C 119.8(3) . . ?
C011 C00Q H00Q 120.1 . . ?
C00A C00R H00R 120.0 . . ?
C01A C00R C00A 120.0(3) . . ?
C01A C00R H00R 120.0 . . ?
P003 C00S H00C 108.1 . . ?
P003 C00S H00D 108.1 . . ?
C00K C00S P003 116.60(17) . . ?
C00K C00S H00C 108.1 . . ?
C00K C00S H00D 108.1 . . ?
H00C C00S H00D 107.3 . . ?
C00L C00T H00T 119.9 . . ?
C00W C00T C00L 120.2(3) . . ?
C00W C00T H00T 119.9 . . ?
C00F C00U H00U 120.2 . . ?
C01C C00U C00F 119.5(3) . . ?
C01C C00U H00U 120.2 . . ?
C00I C00V H00V 119.8 . . ?
C019 C00V C00I 120.4(3) . . ?
C019 C00V H00V 119.8 . . ?
C00T C00W H00W 119.9 . . ?
C00T C00W C01H 120.2(3) . . ?
C01H C00W H00W 119.9 . . ?
C00O C00X H00X 119.8 . . ?
C018 C00X C00O 120.5(3) . . ?
C018 C00X H00X 119.8 . . ?
C00N C00Y H00Y 120.0 . . ?
C01E C00Y C00N 119.9(3) . . ?
C01E C00Y H00Y 120.0 . . ?
C00J C00Z H00Z 120.8 . . ?
C014 C00Z C00J 118.5(3) . . ?
C014 C00Z H00Z 120.8 . . ?
C00K C010 H010 119.4 . . ?
C01I C010 C00K 121.1(3) . . ?
C01I C010 H010 119.4 . . ?
C00Q C011 H011 120.0 . . ?
C018 C011 C00Q 120.0(3) . . ?
C018 C011 H011 120.0 . . ?
C009 C012 H012 119.9 . . ?
C01K C012 C009 120.1(3) . . ?
C01K C012 H012 119.9 . . ?
C00E C013 H013 120.3 . . ?
C01H C013 C00E 119.3(3) . . ?
C01H C013 H013 120.3 . . ?
F1 C014 C01J 118.3(3) . . ?
C00Z C014 F1 118.8(3) . . ?
C00Z C014 C01J 122.9(3) . . ?
C00H C015 H015 120.1 . . ?
C017 C015 C00H 119.8(3) . . ?
C017 C015 H015 120.1 . . ?
C00G C016 H016 120.4 . . ?
C01D C016 C00G 119.2(3) . . ?
C01D C016 H016 120.4 . . ?
C015 C017 H017 119.9 . . ?
C01D C017 C015 120.2(3) . . ?
C01D C017 H017 119.9 . . ?
C00X C018 C011 120.4(3) . . ?
C00X C018 H018 119.8 . . ?
C011 C018 H018 119.8 . . ?
C00V C019 H019 119.8 . . ?
C00V C019 C01K 120.3(3) . . ?
C01K C019 H019 119.8 . . ?
C00R C01A H01A 120.0 . . ?
C01E C01A C00R 120.0(3) . . ?
C01E C01A H01A 120.0 . . ?
C00D C01B H01B 119.4 . . ?
C00D C01B C01J 121.2(3) . . ?
C01J C01B H01B 119.4 . . ?
C00U C01C H01C 119.8 . . ?
C01F C01C C00U 120.3(3) . . ?
C01F C01C H01C 119.8 . . ?
C016 C01D H01D 119.6 . . ?
C017 C01D C016 120.8(3) . . ?
C017 C01D H01D 119.6 . . ?
C00Y C01E C01A 120.9(3) . . ?
C00Y C01E H01E 119.5 . . ?
C01A C01E H01E 119.5 . . ?
C01C C01F H01F 119.8 . . ?
C01G C01F C01C 120.5(3) . . ?
C01G C01F H01F 119.8 . . ?
C00P C01G H01G 120.0 . . ?
C01F C01G C00P 120.1(3) . . ?
C01F C01G H01G 120.0 . . ?
C00W C01H C013 120.8(3) . . ?
C00W C01H H01H 119.6 . . ?
C013 C01H H01H 119.6 . . ?
C010 C01I H01I 120.6 . . ?
C01M C01I C010 118.9(3) . . ?
C01M C01I H01I 120.6 . . ?
C014 C01J C01B 117.9(3) . . ?
C014 C01J H01J 121.1 . . ?
C01B C01J H01J 121.1 . . ?
C012 C01K H01K 120.0 . . ?
C019 C01K C012 120.0(3) . . ?
C019 C01K H01K 120.0 . . ?
C00K C01L H01L 119.4 . . ?
C01N C01L C00K 121.2(3) . . ?
C01N C01L H01L 119.4 . . ?
F00B C01M C01I 119.2(3) . . ?
C01N C01M F00B 118.9(3) . . ?
C01N C01M C01I 121.9(3) . . ?
C01L C01N H01N 120.4 . . ?
C01M C01N C01L 119.1(3) . . ?
C01M C01N H01N 120.4 . . ?

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
P002 C009 C00I C00V -178.01(19) . . . . ?
P002 C009 C012 C01K 179.1(2) . . . . ?
P002 C00C C00O C00X -175.8(2) . . . . ?
P002 C00C C00Q C011 175.1(2) . . . . ?
P002 C00E C00L C00T -176.2(2) . . . . ?
P002 C00E C013 C01H 176.2(2) . . . . ?
P003 C00A C00N C00Y 176.7(2) . . . . ?
P003 C00A C00R C01A -176.6(2) . . . . ?
P003 C00F C00P C01G -172.5(2) . . . . ?
P003 C00F C00U C01C 172.9(2) . . . . ?
P003 C00G C00H C015 -178.99(19) . . . . ?
P003 C00G C016 C01D 179.5(2) . . . . ?
F1 C014 C01J C01B 179.4(3) . . . . ?
C009 P002 C00C C00O 8.7(2) . . . . ?
C009 P002 C00C C00Q -167.8(2) . . . . ?
C009 P002 C00E C00L 71.6(2) . . . . ?
C009 P002 C00E C013 -104.2(2) . . . . ?
C009 P002 C00M C00D 56.6(2) . . . . ?
C009 C00I C00V C019 -0.6(4) . . . . ?
C009 C012 C01K C019 -1.6(5) . . . . ?
C00A P003 C00F C00P -135.8(2) . . . . ?
C00A P003 C00F C00U 50.6(2) . . . . ?
C00A P003 C00G C00H 10.6(2) . . . . ?
C00A P003 C00G C016 -168.7(2) . . . . ?
C00A P003 C00S C00K -56.2(2) . . . . ?
C00A C00N C00Y C01E -0.5(4) . . . . ?
C00A C00R C01A C01E -0.2(4) . . . . ?
F00B C01M C01N C01L 178.4(4) . . . . ?
C00C P002 C009 C00I 51.8(2) . . . . ?
C00C P002 C009 C012 -126.9(2) . . . . ?
C00C P002 C00E C00L -166.40(19) . . . . ?
C00C P002 C00E C013 17.8(2) . . . . ?
C00C P002 C00M C00D -65.2(2) . . . . ?
C00C C00O C00X C018 0.7(4) . . . . ?
C00C C00Q C011 C018 1.1(4) . . . . ?
C00D C00J C00Z C014 0.5(4) . . . . ?
C00D C01B C01J C014 0.9(5) . . . . ?
C00E P002 C009 C00I 174.7(2) . . . . ?
C00E P002 C009 C012 -4.0(2) . . . . ?
C00E P002 C00C C00O -112.2(2) . . . . ?
C00E P002 C00C C00Q 71.3(2) . . . . ?
C00E P002 C00M C00D 174.46(18) . . . . ?
C00E C00L C00T C00W 0.0(4) . . . . ?
C00E C013 C01H C00W -0.3(5) . . . . ?
C00F P003 C00A C00N 17.5(3) . . . . ?
C00F P003 C00A C00R -167.0(2) . . . . ?
C00F P003 C00G C00H -111.8(2) . . . . ?
C00F P003 C00G C016 68.8(2) . . . . ?
C00F P003 C00S C00K 66.7(2) . . . . ?
C00F C00P C01G C01F -0.1(5) . . . . ?
C00F C00U C01C C01F -0.6(5) . . . . ?
C00G P003 C00A C00N -104.2(2) . . . . ?
C00G P003 C00A C00R 71.3(2) . . . . ?
C00G P003 C00F C00P -15.4(2) . . . . ?
C00G P003 C00F C00U 171.0(2) . . . . ?
C00G P003 C00S C00K -173.46(19) . . . . ?
C00G C00H C015 C017 0.2(4) . . . . ?
C00G C016 C01D C017 -1.2(5) . . . . ?
C00H C00G C016 C01D 0.1(4) . . . . ?
C00H C015 C017 C01D -1.4(4) . . . . ?
C00I C009 C012 C01K 0.4(4) . . . . ?
C00I C00V C019 C01K -0.6(5) . . . . ?
C00J C00D C00M P002 88.7(3) . . . . ?
C00J C00D C01B C01J -1.9(4) . . . . ?
C00J C00Z C014 F1 180.0(3) . . . . ?
C00J C00Z C014 C01J -1.5(5) . . . . ?
C00K C010 C01I C01M -0.1(5) . . . . ?
C00K C01L C01N C01M 1.4(6) . . . . ?
C00L C00E C013 C01H 0.4(4) . . . . ?
C00L C00T C00W C01H 0.1(4) . . . . ?
C00M P002 C009 C00I -68.8(2) . . . . ?
C00M P002 C009 C012 112.4(2) . . . . ?
C00M P002 C00C C00O 131.0(2) . . . . ?
C00M P002 C00C C00Q -45.4(2) . . . . ?
C00M P002 C00E C00L -48.2(2) . . . . ?
C00M P002 C00E C013 136.0(2) . . . . ?
C00M C00D C00J C00Z 177.0(2) . . . . ?
C00M C00D C01B C01J -177.8(3) . . . . ?
C00N C00A C00R C01A -0.9(4) . . . . ?
C00N C00Y C01E C01A -0.6(5) . . . . ?
C00O C00C C00Q C011 -1.5(4) . . . . ?
C00O C00X C018 C011 -1.2(5) . . . . ?
C00P C00F C00U C01C -0.7(4) . . . . ?
C00Q C00C C00O C00X 0.7(4) . . . . ?
C00Q C011 C018 C00X 0.3(5) . . . . ?
C00R C00A C00N C00Y 1.2(4) . . . . ?
C00R C01A C01E C00Y 1.0(5) . . . . ?
C00S P003 C00A C00N 139.0(2) . . . . ?
C00S P003 C00A C00R -45.5(2) . . . . ?
C00S P003 C00F C00P 102.6(2) . . . . ?
C00S P003 C00F C00U -71.0(2) . . . . ?
C00S P003 C00G C00H 128.9(2) . . . . ?
C00S P003 C00G C016 -50.5(2) . . . . ?
C00S C00K C010 C01I 177.9(3) . . . . ?
C00S C00K C01L C01N -178.5(3) . . . . ?
C00T C00W C01H C013 0.0(5) . . . . ?
C00U C00F C00P C01G 1.0(4) . . . . ?
C00U C01C C01F C01G 1.6(5) . . . . ?
C00V C019 C01K C012 1.7(5) . . . . ?
C00Z C014 C01J C01B 0.9(5) . . . . ?
C010 C00K C00S P003 97.5(3) . . . . ?
C010 C00K C01L C01N -1.7(5) . . . . ?
C010 C01I C01M F00B -179.0(3) . . . . ?
C010 C01I C01M C01N -0.2(6) . . . . ?
C012 C009 C00I C00V 0.7(4) . . . . ?
C013 C00E C00L C00T -0.3(4) . . . . ?
C015 C017 C01D C016 1.9(5) . . . . ?
C016 C00G C00H C015 0.4(4) . . . . ?
C01B C00D C00J C00Z 1.2(4) . . . . ?
C01B C00D C00M P002 -95.5(3) . . . . ?
C01C C01F C01G C00P -1.2(5) . . . . ?
C01I C01M C01N C01L -0.4(7) . . . . ?
C01L C00K C00S P003 -85.7(3) . . . . ?
C01L C00K C010 C01I 1.0(4) . . . . ?

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

data_1111
_database_code_depnum_ccdc_archive 'CCDC 2099225'
loop_
_audit_author_name
_audit_author_address
'Feiyang Li'
;Nanjing University of Posts and Telecommunications
China
;
_audit_update_record             
;
2021-07-26 deposited with the CCDC.	2022-07-31 downloaded from the CCDC.
;
_audit_creation_date             2020-11-24
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Cl4 Mn, 2(C20 H20 O P)'
_chemical_formula_sum            'C40 H40 Cl4 Mn O2 P2'
_chemical_formula_weight         811.40
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   19.0737(15)
_cell_length_b                   16.0861(14)
_cell_length_c                   14.4995(12)
_cell_angle_alpha                90
_cell_angle_beta                 117.915(2)
_cell_angle_gamma                90
_cell_volume                     3931.1(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9938
_cell_measurement_temperature    294.71
_cell_measurement_theta_max      33.757
_cell_measurement_theta_min      2.417
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.723
_exptl_absorpt_correction_T_max  0.7467
_exptl_absorpt_correction_T_min  0.6519
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0828 before and 0.0423 after correction.
The Ratio of minimum to maximum transmission is 0.8730.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear greenish'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   greenish
_exptl_crystal_density_diffrn    1.371
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1676
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0263
_diffrn_reflns_av_unetI/netI     0.0306
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            23754
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.875
_diffrn_reflns_theta_min         2.718
_diffrn_ambient_temperature      294.71
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5438
_reflns_number_total             7869
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.369
_refine_diff_density_min         -0.577
_refine_diff_density_rms         0.069
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     223
_refine_ls_number_reflns         7869
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0784
_refine_ls_R_factor_gt           0.0465
_refine_ls_restrained_S_all      1.022
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0494P)²+4.5123P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1072
_refine_ls_wR_factor_ref         0.1268
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C00A(H00A,H00B)
2.b Aromatic/amide H refined with riding coordinates:
 C009(H009), C00B(H00C), C00C(H00D), C00D(H00E), C00E(H00F), C00F(H00G),
 C00G(H00H), C00H(H00I), C00I(H00J), C00J(H00K), C00K(H00L), C00L(H00M),
 C00M(H00N), C00N(H00O), C00O(H00P)
2.c Idealised Me refined as rotating group:
 C00P(H00Q,H00R,H00S)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn01 Mn 0.500000 0.26186(3) 0.750000 0.03651(10) Uani 1 2 d S T P . .
P002 P 0.34667(2) 0.79780(3) 0.81885(3) 0.02822(9) Uani 1 1 d . . . . .
Cl03 Cl 0.52891(3) 0.34623(3) 0.89658(4) 0.05104(13) Uani 1 1 d . . . . .
Cl04 Cl 0.38871(3) 0.17556(4) 0.71105(5) 0.05604(14) Uani 1 1 d . . . . .
O005 O 0.27828(8) 0.89157(8) 0.89910(11) 0.0428(3) Uani 1 1 d . . . . .
C006 C 0.27868(9) 0.82882(10) 0.68844(12) 0.0307(3) Uani 1 1 d . . . . .
C007 C 0.43474(9) 0.85995(10) 0.87217(12) 0.0311(3) Uani 1 1 d . . . . .
C008 C 0.36703(9) 0.68939(10) 0.81467(12) 0.0311(3) Uani 1 1 d . . . . .
C009 C 0.43974(11) 0.93402(11) 0.82603(14) 0.0374(3) Uani 1 1 d . . . . .
H009 H 0.397609 0.951241 0.763326 0.045 Uiso 1 1 calc R U . . .
C00A C 0.30022(10) 0.80767(11) 0.90249(13) 0.0340(3) Uani 1 1 d . . . . .
H00A H 0.253835 0.772139 0.877731 0.041 Uiso 1 1 calc R U . . .
H00B H 0.337059 0.791671 0.973409 0.041 Uiso 1 1 calc R U . . .
C00B C 0.49747(10) 0.83542(12) 0.96802(14) 0.0375(3) Uani 1 1 d . . . . .
H00C H 0.493885 0.786750 1.000171 0.045 Uiso 1 1 calc R U . . .
C00C C 0.44071(10) 0.65941(12) 0.83341(14) 0.0385(4) Uani 1 1 d . . . . .
H00D H 0.482646 0.695922 0.849353 0.046 Uiso 1 1 calc R U . . .
C00D C 0.19795(10) 0.83542(12) 0.65741(14) 0.0382(4) Uani 1 1 d . . . . .
H00E H 0.179205 0.827575 0.705558 0.046 Uiso 1 1 calc R U . . .
C00E C 0.50800(12) 0.98211(12) 0.87412(16) 0.0436(4) Uani 1 1 d . . . . .
H00F H 0.511710 1.031439 0.843232 0.052 Uiso 1 1 calc R U . . .
C00F C 0.30620(10) 0.83862(13) 0.61533(14) 0.0395(4) Uani 1 1 d . . . . .
H00G H 0.359970 0.833004 0.635460 0.047 Uiso 1 1 calc R U . . .
C00G C 0.56493(11) 0.88448(14) 1.01442(15) 0.0451(4) Uani 1 1 d . . . . .
H00H H 0.606973 0.868351 1.077802 0.054 Uiso 1 1 calc R U . . .
C00H C 0.57021(11) 0.95702(13) 0.96737(16) 0.0450(4) Uani 1 1 d . . . . .
H00I H 0.615994 0.989148 0.998760 0.054 Uiso 1 1 calc R U . . .
C00I C 0.30389(11) 0.63465(12) 0.78766(18) 0.0475(5) Uani 1 1 d . . . . .
H00J H 0.254357 0.654507 0.774852 0.057 Uiso 1 1 calc R U . . .
C00J C 0.45139(12) 0.57453(13) 0.82820(16) 0.0467(4) Uani 1 1 d . . . . .
H00K H 0.501166 0.553974 0.843170 0.056 Uiso 1 1 calc R U . . .
C00K C 0.17335(12) 0.86443(14) 0.48268(15) 0.0485(5) Uani 1 1 d . . . . .
H00L H 0.138039 0.876926 0.413638 0.058 Uiso 1 1 calc R U . . .
C00L C 0.25305(12) 0.85675(15) 0.51262(14) 0.0475(5) Uani 1 1 d . . . . .
H00M H 0.271211 0.863747 0.463735 0.057 Uiso 1 1 calc R U . . .
C00M C 0.14546(11) 0.85382(15) 0.55391(15) 0.0477(5) Uani 1 1 d . . . . .
H00N H 0.091504 0.858944 0.532863 0.057 Uiso 1 1 calc R U . . .
C00N C 0.38909(14) 0.52085(13) 0.8012(2) 0.0550(5) Uani 1 1 d . . . . .
H00O H 0.396588 0.464118 0.797042 0.066 Uiso 1 1 calc R U . . .
C00O C 0.31528(14) 0.55063(14) 0.7800(2) 0.0625(6) Uani 1 1 d . . . . .
H00P H 0.272967 0.513997 0.760453 0.075 Uiso 1 1 calc R U . . .
C00P C 0.23252(15) 0.90491(16) 0.9520(2) 0.0601(6) Uani 1 1 d . . . . .
H00Q H 0.186637 0.869562 0.922610 0.090 Uiso 1 1 calc R U . . .
H00R H 0.215992 0.961977 0.944355 0.090 Uiso 1 1 calc R U . . .
H00S H 0.264037 0.892202 1.024722 0.090 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
Mn01 Cl03 2.3591(6) 2_656 ?
Mn01 Cl03 2.3591(6) . ?
Mn01 Cl04 2.3727(6) . ?
Mn01 Cl04 2.3727(6) 2_656 ?
P002 C006 1.7917(16) . ?
P002 C007 1.7896(16) . ?
P002 C008 1.7938(17) . ?
P002 C00A 1.8130(17) . ?
O005 C00A 1.407(2) . ?
O005 C00P 1.422(2) . ?
C006 C00D 1.391(2) . ?
C006 C00F 1.395(2) . ?
C007 C009 1.392(2) . ?
C007 C00B 1.401(2) . ?
C008 C00C 1.387(2) . ?
C008 C00I 1.392(2) . ?
C009 H009 0.9300 . ?
C009 C00E 1.389(3) . ?
C00A H00A 0.9700 . ?
C00A H00B 0.9700 . ?
C00B H00C 0.9300 . ?
C00B C00G 1.386(3) . ?
C00C H00D 0.9300 . ?
C00C C00J 1.388(3) . ?
C00D H00E 0.9300 . ?
C00D C00M 1.391(3) . ?
C00E H00F 0.9300 . ?
C00E C00H 1.377(3) . ?
C00F H00G 0.9300 . ?
C00F C00L 1.385(2) . ?
C00G H00H 0.9300 . ?
C00G C00H 1.379(3) . ?
C00H H00I 0.9300 . ?
C00I H00J 0.9300 . ?
C00I C00O 1.382(3) . ?
C00J H00K 0.9300 . ?
C00J C00N 1.369(3) . ?
C00K H00L 0.9300 . ?
C00K C00L 1.377(3) . ?
C00K C00M 1.376(3) . ?
C00L H00M 0.9300 . ?
C00M H00N 0.9300 . ?
C00N H00O 0.9300 . ?
C00N C00O 1.379(3) . ?
C00O H00P 0.9300 . ?
C00P H00Q 0.9600 . ?
C00P H00R 0.9600 . ?
C00P H00S 0.9600 . ?

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
Cl03 Mn01 Cl03 109.76(3) 2_656 . ?
Cl03 Mn01 Cl04 108.45(2) . 2_656 ?
Cl03 Mn01 Cl04 108.45(2) 2_656 . ?
Cl03 Mn01 Cl04 110.90(2) 2_656 2_656 ?
Cl03 Mn01 Cl04 110.90(2) . . ?
Cl04 Mn01 Cl04 108.38(3) . 2_656 ?
C006 P002 C008 107.24(8) . . ?
C006 P002 C00A 110.03(8) . . ?
C007 P002 C006 111.69(8) . . ?
C007 P002 C008 112.55(8) . . ?
C007 P002 C00A 108.41(8) . . ?
C008 P002 C00A 106.80(8) . . ?
C00A O005 C00P 111.93(15) . . ?
C00D C006 P002 120.48(13) . . ?
C00D C006 C00F 119.93(15) . . ?
C00F C006 P002 119.31(12) . . ?
C009 C007 P002 122.17(13) . . ?
C009 C007 C00B 119.95(15) . . ?
C00B C007 P002 117.67(13) . . ?
C00C C008 P002 123.15(13) . . ?
C00C C008 C00I 119.94(16) . . ?
C00I C008 P002 116.87(13) . . ?
C007 C009 H009 120.2 . . ?
C00E C009 C007 119.64(17) . . ?
C00E C009 H009 120.2 . . ?
P002 C00A H00A 110.3 . . ?
P002 C00A H00B 110.3 . . ?
O005 C00A P002 106.93(11) . . ?
O005 C00A H00A 110.3 . . ?
O005 C00A H00B 110.3 . . ?
H00A C00A H00B 108.6 . . ?
C007 C00B H00C 120.4 . . ?
C00G C00B C007 119.28(18) . . ?
C00G C00B H00C 120.4 . . ?
C008 C00C H00D 120.3 . . ?
C008 C00C C00J 119.50(17) . . ?
C00J C00C H00D 120.3 . . ?
C006 C00D H00E 120.2 . . ?
C00M C00D C006 119.59(17) . . ?
C00M C00D H00E 120.2 . . ?
C009 C00E H00F 119.9 . . ?
C00H C00E C009 120.25(18) . . ?
C00H C00E H00F 119.9 . . ?
C006 C00F H00G 120.2 . . ?
C00L C00F C006 119.65(16) . . ?
C00L C00F H00G 120.2 . . ?
C00B C00G H00H 119.7 . . ?
C00H C00G C00B 120.52(18) . . ?
C00H C00G H00H 119.7 . . ?
C00E C00H C00G 120.32(17) . . ?
C00E C00H H00I 119.8 . . ?
C00G C00H H00I 119.8 . . ?
C008 C00I H00J 120.2 . . ?
C00O C00I C008 119.57(18) . . ?
C00O C00I H00J 120.2 . . ?
C00C C00J H00K 119.8 . . ?
C00N C00J C00C 120.41(18) . . ?
C00N C00J H00K 119.8 . . ?
C00L C00K H00L 119.7 . . ?
C00M C00K H00L 119.7 . . ?
C00M C00K C00L 120.66(17) . . ?
C00F C00L H00M 119.9 . . ?
C00K C00L C00F 120.15(18) . . ?
C00K C00L H00M 119.9 . . ?
C00D C00M H00N 120.0 . . ?
C00K C00M C00D 120.01(17) . . ?
C00K C00M H00N 120.0 . . ?
C00J C00N H00O 119.9 . . ?
C00J C00N C00O 120.22(19) . . ?
C00O C00N H00O 119.9 . . ?
C00I C00O H00P 119.8 . . ?
C00N C00O C00I 120.3(2) . . ?
C00N C00O H00P 119.8 . . ?
O005 C00P H00Q 109.5 . . ?
O005 C00P H00R 109.5 . . ?
O005 C00P H00S 109.5 . . ?
H00Q C00P H00R 109.5 . . ?
H00Q C00P H00S 109.5 . . ?
H00R C00P H00S 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
P002 C006 C00D C00M -175.45(16) . . . . ?
P002 C006 C00F C00L 175.39(16) . . . . ?
P002 C007 C009 C00E 176.31(14) . . . . ?
P002 C007 C00B C00G -176.55(14) . . . . ?
P002 C008 C00C C00J -179.73(15) . . . . ?
P002 C008 C00I C00O 178.0(2) . . . . ?
C006 P002 C007 C009 13.75(17) . . . . ?
C006 P002 C007 C00B -171.56(13) . . . . ?
C006 P002 C008 C00C 112.65(15) . . . . ?
C006 P002 C008 C00I -65.14(16) . . . . ?
C006 P002 C00A O005 -59.20(13) . . . . ?
C006 C00D C00M C00K 0.7(3) . . . . ?
C006 C00F C00L C00K -0.5(3) . . . . ?
C007 P002 C006 C00D -136.66(14) . . . . ?
C007 P002 C006 C00F 49.44(16) . . . . ?
C007 P002 C008 C00C -10.57(17) . . . . ?
C007 P002 C008 C00I 171.65(15) . . . . ?
C007 P002 C00A O005 63.21(13) . . . . ?
C007 C009 C00E C00H -0.5(3) . . . . ?
C007 C00B C00G C00H 0.5(3) . . . . ?
C008 P002 C006 C00D 99.60(15) . . . . ?
C008 P002 C006 C00F -74.30(16) . . . . ?
C008 P002 C007 C009 134.45(14) . . . . ?
C008 P002 C007 C00B -50.87(15) . . . . ?
C008 P002 C00A O005 -175.28(11) . . . . ?
C008 C00C C00J C00N 2.3(3) . . . . ?
C008 C00I C00O C00N 1.4(4) . . . . ?
C009 C007 C00B C00G -1.7(3) . . . . ?
C009 C00E C00H C00G -0.8(3) . . . . ?
C00A P002 C006 C00D -16.20(17) . . . . ?
C00A P002 C006 C00F 169.89(14) . . . . ?
C00A P002 C007 C009 -107.64(15) . . . . ?
C00A P002 C007 C00B 67.05(15) . . . . ?
C00A P002 C008 C00C -129.42(15) . . . . ?
C00A P002 C008 C00I 52.79(17) . . . . ?
C00B C007 C009 C00E 1.7(3) . . . . ?
C00B C00G C00H C00E 0.8(3) . . . . ?
C00C C008 C00I C00O 0.2(3) . . . . ?
C00C C00J C00N C00O -0.7(4) . . . . ?
C00D C006 C00F C00L 1.5(3) . . . . ?
C00F C006 C00D C00M -1.6(3) . . . . ?
C00I C008 C00C C00J -2.0(3) . . . . ?
C00J C00N C00O C00I -1.1(4) . . . . ?
C00L C00K C00M C00D 0.2(4) . . . . ?
C00M C00K C00L C00F -0.4(4) . . . . ?
C00P O005 C00A P002 172.89(15) . . . . ?

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

data_111a
_database_code_depnum_ccdc_archive 'CCDC 2099226'
loop_
_audit_author_name
_audit_author_address
'Feiyang Li'
;Nanjing University of Posts and Telecommunications
China
;
_audit_update_record             
;
2021-07-26 deposited with the CCDC.	2022-07-31 downloaded from the CCDC.
;
_audit_creation_date             2020-10-20
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Br4 Mn, 2(C22 H24 P), C H2 Cl2'
_chemical_formula_sum            'C45 H50 Br4 Cl2 Mn P2'
_chemical_formula_weight         1098.27
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   17.111(3)
_cell_length_b                   16.194(3)
_cell_length_c                   34.656(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     9603(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9915
_cell_measurement_temperature    298.64
_cell_measurement_theta_max      23.267
_cell_measurement_theta_min      2.351
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.811
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.3959
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1309 before and 0.0551 after correction.
The Ratio of minimum to maximum transmission is 0.5309.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear greenish'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   greenish
_exptl_crystal_density_diffrn    1.519
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             4392
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1125
_diffrn_reflns_av_unetI/netI     0.0787
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            81067
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.242
_diffrn_reflns_theta_min         2.093
_diffrn_ambient_temperature      298.64
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6460
_reflns_number_total             11849
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.843
_refine_diff_density_min         -0.667
_refine_diff_density_rms         0.090
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     491
_refine_ls_number_reflns         11849
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1527
_refine_ls_R_factor_gt           0.0700
_refine_ls_restrained_S_all      1.107
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0367P)²+15.3258P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1075
_refine_ls_wR_factor_ref         0.1310
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C00L(H00L), C01F(H01L)
2.b Secondary CH2 refined with riding coordinates:
 C00H(H00A,H00B), C018(H01G,H01H), C(HA,HB)
2.c Aromatic/amide H refined with riding coordinates:
 C00C(H00C), C00E(H00E), C00F(H00F), C00I(H00I), C00K(H00K), C00N(H00N),
 C00O(H00O), C00P(H00P), C00Q(H00Q), C00R(H00R), C00S(H00S), C00T(H00T),
 C00U(H00U), C00V(H00V), C00W(H00W), C00X(H00X), C00Y(H00Y), C00Z(H00Z),
 C010(H010), C011(H011), C012(H012), C013(H013), C014(H014), C015(H015),
 C016(H016), C017(H017), C01A(H01I), C01C(H01J), C01D(H01K), C01G(H01M)
2.d Idealised Me refined as rotating group:
 C019(H01A,H01B,H01C), C01B(H01D,H01E,H01F), C01H(H01N,H01O,H01P), C01I(H01Q,
 H01R,H01S)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br01 Br 0.60996(3) 0.11023(4) 0.16817(2) 0.05021(16) Uani 1 1 d . . . . .
Br02 Br 0.43322(3) 0.16761(4) 0.09333(2) 0.06132(18) Uani 1 1 d . . . . .
Br03 Br 0.50496(4) 0.33758(4) 0.17409(2) 0.0669(2) Uani 1 1 d . . . . .
Br04 Br 0.64930(4) 0.27563(4) 0.08193(2) 0.0664(2) Uani 1 1 d . . . . .
Mn05 Mn 0.54893(4) 0.22489(5) 0.12860(2) 0.0405(2) Uani 1 1 d . . . . .
P006 P 0.26354(7) 0.21191(8) 0.21743(4) 0.0333(3) Uani 1 1 d . . . . .
P007 P 0.49619(8) 0.19905(8) 0.44024(4) 0.0399(3) Uani 1 1 d . . . . .
Cl Cl 0.68315(13) 0.56620(14) 0.57663(6) 0.0993(6) Uani 1 1 d . . . . .
C00A C 0.3188(3) 0.1198(3) 0.22701(13) 0.0334(11) Uani 1 1 d . . . . .
C00B C 0.2839(3) 0.2851(3) 0.25534(14) 0.0351(11) Uani 1 1 d . . . . .
C00C C 0.3414(3) 0.3442(3) 0.25065(15) 0.0415(13) Uani 1 1 d . . . . .
H00C H 0.367086 0.348686 0.227089 0.050 Uiso 1 1 calc R U . . .
C00D C 0.5136(3) 0.2969(3) 0.41739(15) 0.0398(12) Uani 1 1 d . . . . .
C00E C 0.3883(3) 0.1036(3) 0.20768(14) 0.0395(12) Uani 1 1 d . . . . .
H00E H 0.404834 0.138669 0.188067 0.047 Uiso 1 1 calc R U . . .
C00F C 0.4086(3) -0.0166(3) 0.24617(15) 0.0427(13) Uani 1 1 d . . . . .
H00F H 0.438585 -0.062498 0.252496 0.051 Uiso 1 1 calc R U . . .
C00G C 0.1617(3) 0.1845(3) 0.21591(14) 0.0364(12) Uani 1 1 d . . . . .
C00H C 0.2905(3) 0.2510(3) 0.17046(14) 0.0396(12) Uani 1 1 d . . . . .
H00A H 0.342068 0.275428 0.172528 0.047 Uiso 1 1 calc R U . . .
H00B H 0.294614 0.204451 0.152985 0.047 Uiso 1 1 calc R U . . .
C00I C 0.2951(3) 0.0666(3) 0.25652(15) 0.0439(13) Uani 1 1 d . . . . .
H00I H 0.249010 0.077049 0.269912 0.053 Uiso 1 1 calc R U . . .
C00J C 0.4323(3) 0.1398(3) 0.41018(14) 0.0395(12) Uani 1 1 d . . . . .
C00K C 0.2475(3) 0.2772(3) 0.29105(14) 0.0464(13) Uani 1 1 d . . . . .
H00K H 0.209196 0.237169 0.294734 0.056 Uiso 1 1 calc R U . . .
C00L C 0.2355(3) 0.3157(3) 0.15174(15) 0.0477(14) Uani 1 1 d . . . . .
H00L H 0.181671 0.295505 0.153998 0.057 Uiso 1 1 calc R U . . .
C00M C 0.5896(3) 0.1489(3) 0.44482(16) 0.0453(13) Uani 1 1 d . . . . .
C00N C 0.3252(3) 0.3882(4) 0.31593(17) 0.0516(15) Uani 1 1 d . . . . .
H00N H 0.339390 0.422687 0.336220 0.062 Uiso 1 1 calc R U . . .
C00O C 0.2686(4) 0.3293(4) 0.32124(15) 0.0541(15) Uani 1 1 d . . . . .
H00O H 0.244163 0.324174 0.345104 0.065 Uiso 1 1 calc R U . . .
C00P C 0.4330(3) 0.0355(3) 0.21745(16) 0.0448(13) Uani 1 1 d . . . . .
H00P H 0.479629 0.025159 0.204527 0.054 Uiso 1 1 calc R U . . .
C00Q C 0.3398(3) -0.0014(3) 0.26581(15) 0.0478(14) Uani 1 1 d . . . . .
H00Q H 0.323725 -0.037046 0.285287 0.057 Uiso 1 1 calc R U . . .
C00R C 0.3611(3) 0.3963(4) 0.28039(17) 0.0527(15) Uani 1 1 d . . . . .
H00R H 0.398668 0.437048 0.276616 0.063 Uiso 1 1 calc R U . . .
C00S C 0.1399(3) 0.1104(3) 0.19935(15) 0.0498(14) Uani 1 1 d . . . . .
H00S H 0.178122 0.073114 0.191603 0.060 Uiso 1 1 calc R U . . .
C00T C 0.5114(3) 0.3045(3) 0.37740(15) 0.0491(14) Uani 1 1 d . . . . .
H00T H 0.499073 0.258927 0.362244 0.059 Uiso 1 1 calc R U . . .
C00U C 0.3657(3) 0.1779(3) 0.39616(17) 0.0525(15) Uani 1 1 d . . . . .
H00U H 0.357509 0.233830 0.400699 0.063 Uiso 1 1 calc R U . . .
C00V C 0.5448(3) 0.4468(4) 0.38238(18) 0.0571(16) Uani 1 1 d . . . . .
H00V H 0.554847 0.497424 0.370671 0.069 Uiso 1 1 calc R U . . .
C00W C 0.1047(3) 0.2388(3) 0.22830(16) 0.0500(14) Uani 1 1 d . . . . .
H00W H 0.118543 0.288230 0.240130 0.060 Uiso 1 1 calc R U . . .
C00X C 0.5273(3) 0.3794(4) 0.36017(18) 0.0565(15) Uani 1 1 d . . . . .
H00X H 0.526049 0.384057 0.333427 0.068 Uiso 1 1 calc R U . . .
C00Y C 0.5321(4) 0.3653(4) 0.43926(17) 0.0614(17) Uani 1 1 d . . . . .
H00Y H 0.534130 0.360985 0.466000 0.074 Uiso 1 1 calc R U . . .
C00Z C 0.4434(3) 0.0568(3) 0.40338(17) 0.0554(15) Uani 1 1 d . . . . .
H00Z H 0.487871 0.030527 0.412762 0.066 Uiso 1 1 calc R U . . .
C010 C 0.0058(3) 0.1465(4) 0.20585(18) 0.0622(18) Uani 1 1 d . . . . .
H010 H -0.046761 0.134461 0.202052 0.075 Uiso 1 1 calc R U . . .
C011 C 0.3114(3) 0.1328(4) 0.37538(18) 0.0615(17) Uani 1 1 d . . . . .
H011 H 0.266764 0.158734 0.366014 0.074 Uiso 1 1 calc R U . . .
C012 C 0.0266(3) 0.2189(4) 0.22293(18) 0.0634(17) Uani 1 1 d . . . . .
H012 H -0.011972 0.255402 0.231089 0.076 Uiso 1 1 calc R U . . .
C013 C 0.6270(3) 0.1205(4) 0.41245(18) 0.0630(17) Uani 1 1 d . . . . .
H013 H 0.602464 0.123323 0.388540 0.076 Uiso 1 1 calc R U . . .
C014 C 0.0618(4) 0.0910(4) 0.19415(17) 0.0611(17) Uani 1 1 d . . . . .
H014 H 0.047470 0.041081 0.182908 0.073 Uiso 1 1 calc R U . . .
C015 C 0.3880(4) 0.0122(4) 0.3824(2) 0.0699(18) Uani 1 1 d . . . . .
H015 H 0.395424 -0.043838 0.377769 0.084 Uiso 1 1 calc R U . . .
C016 C 0.5478(4) 0.4402(4) 0.42184(19) 0.0674(18) Uani 1 1 d . . . . .
H016 H 0.560217 0.485964 0.436810 0.081 Uiso 1 1 calc R U . . .
C017 C 0.3227(4) 0.0513(4) 0.36857(18) 0.0651(18) Uani 1 1 d . . . . .
H017 H 0.285880 0.021727 0.354454 0.078 Uiso 1 1 calc R U . . .
C018 C 0.4494(4) 0.2164(4) 0.48601(18) 0.0701(19) Uani 1 1 d . . . . .
H01G H 0.488260 0.235516 0.504317 0.084 Uiso 1 1 calc R U . . .
H01H H 0.410992 0.260065 0.483006 0.084 Uiso 1 1 calc R U . . .
C019 C 0.2397(4) 0.3994(4) 0.17045(18) 0.078(2) Uani 1 1 d . . . . .
H01A H 0.292574 0.419157 0.169634 0.117 Uiso 1 1 calc R U . . .
H01B H 0.222910 0.395262 0.196810 0.117 Uiso 1 1 calc R U . . .
H01C H 0.206349 0.437125 0.156852 0.117 Uiso 1 1 calc R U . . .
C01A C 0.6272(4) 0.1454(5) 0.4803(2) 0.079(2) Uani 1 1 d . . . . .
H01I H 0.602496 0.165333 0.502295 0.095 Uiso 1 1 calc R U . . .
C01B C 0.2550(4) 0.3231(4) 0.10916(16) 0.079(2) Uani 1 1 d . . . . .
H01D H 0.218942 0.360323 0.097030 0.118 Uiso 1 1 calc R U . . .
H01E H 0.251290 0.269753 0.097216 0.118 Uiso 1 1 calc R U . . .
H01F H 0.307258 0.343890 0.106300 0.118 Uiso 1 1 calc R U . . .
C01C C 0.7014(4) 0.0874(5) 0.4155(2) 0.084(2) Uani 1 1 d . . . . .
H01J H 0.726595 0.067678 0.393623 0.101 Uiso 1 1 calc R U . . .
C01D C 0.7377(4) 0.0836(5) 0.4502(3) 0.098(3) Uani 1 1 d . . . . .
H01K H 0.787711 0.061544 0.452018 0.118 Uiso 1 1 calc R U . . .
Cl1 Cl 0.61720(19) 0.4641(2) 0.51794(6) 0.1590(13) Uani 1 1 d . . . . .
C01F C 0.4078(6) 0.1385(6) 0.5031(2) 0.107(3) Uani 1 1 d . . . . .
H01L H 0.415520 0.094985 0.483838 0.128 Uiso 1 1 calc R U . . .
C01G C 0.7007(5) 0.1124(6) 0.4827(3) 0.111(3) Uani 1 1 d . . . . .
H01M H 0.725690 0.109487 0.506460 0.133 Uiso 1 1 calc R U . . .
C01H C 0.4405(5) 0.1067(6) 0.5375(4) 0.150(5) Uani 1 1 d . . . . .
H01N H 0.491619 0.085080 0.532263 0.225 Uiso 1 1 calc R U . . .
H01O H 0.407693 0.063421 0.547324 0.225 Uiso 1 1 calc R U . . .
H01P H 0.444304 0.150047 0.556324 0.225 Uiso 1 1 calc R U . . .
C01I C 0.3237(6) 0.1509(8) 0.5048(3) 0.206(7) Uani 1 1 d . . . . .
H01Q H 0.312425 0.198642 0.520262 0.308 Uiso 1 1 calc R U . . .
H01R H 0.299499 0.103205 0.516171 0.308 Uiso 1 1 calc R U . . .
H01S H 0.303745 0.158911 0.479235 0.308 Uiso 1 1 calc R U . . .
C C 0.6433(5) 0.4695(5) 0.56532(19) 0.090(2) Uani 1 1 d . . . . .
HA H 0.681309 0.426701 0.570909 0.108 Uiso 1 1 calc R U . . .
HB H 0.597656 0.459649 0.581304 0.108 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
Br01 Mn05 2.5334(10) . ?
Br02 Mn05 2.5048(10) . ?
Br03 Mn05 2.5262(10) . ?
Br04 Mn05 2.4981(10) . ?
P006 C00A 1.797(5) . ?
P006 C00B 1.803(5) . ?
P006 C00G 1.799(5) . ?
P006 C00H 1.806(5) . ?
P007 C00D 1.796(5) . ?
P007 C00J 1.790(5) . ?
P007 C00M 1.800(5) . ?
P007 C018 1.799(6) . ?
Cl C 1.753(8) . ?
C00A C00E 1.390(6) . ?
C00A C00I 1.397(6) . ?
C00B C00C 1.382(6) . ?
C00B C00K 1.392(7) . ?
C00C H00C 0.9300 . ?
C00C C00R 1.375(7) . ?
C00D C00T 1.392(7) . ?
C00D C00Y 1.380(7) . ?
C00E H00E 0.9300 . ?
C00E C00P 1.384(7) . ?
C00F H00F 0.9300 . ?
C00F C00P 1.370(7) . ?
C00F C00Q 1.381(7) . ?
C00G C00S 1.382(7) . ?
C00G C00W 1.382(7) . ?
C00H H00A 0.9700 . ?
C00H H00B 0.9700 . ?
C00H C00L 1.550(7) . ?
C00I H00I 0.9300 . ?
C00I C00Q 1.380(7) . ?
C00J C00U 1.383(7) . ?
C00J C00Z 1.377(7) . ?
C00K H00K 0.9300 . ?
C00K C00O 1.392(7) . ?
C00L H00L 0.9800 . ?
C00L C019 1.504(8) . ?
C00L C01B 1.518(7) . ?
C00M C013 1.370(8) . ?
C00M C01A 1.388(8) . ?
C00N H00N 0.9300 . ?
C00N C00O 1.372(8) . ?
C00N C00R 1.383(8) . ?
C00O H00O 0.9300 . ?
C00P H00P 0.9300 . ?
C00Q H00Q 0.9300 . ?
C00R H00R 0.9300 . ?
C00S H00S 0.9300 . ?
C00S C014 1.384(7) . ?
C00T H00T 0.9300 . ?
C00T C00X 1.378(7) . ?
C00U H00U 0.9300 . ?
C00U C011 1.384(7) . ?
C00V H00V 0.9300 . ?
C00V C00X 1.370(8) . ?
C00V C016 1.373(8) . ?
C00W H00W 0.9300 . ?
C00W C012 1.387(8) . ?
C00X H00X 0.9300 . ?
C00Y H00Y 0.9300 . ?
C00Y C016 1.380(8) . ?
C00Z H00Z 0.9300 . ?
C00Z C015 1.397(8) . ?
C010 H010 0.9300 . ?
C010 C012 1.360(9) . ?
C010 C014 1.376(8) . ?
C011 H011 0.9300 . ?
C011 C017 1.355(8) . ?
C012 H012 0.9300 . ?
C013 H013 0.9300 . ?
C013 C01C 1.385(8) . ?
C014 H014 0.9300 . ?
C015 H015 0.9300 . ?
C015 C017 1.371(9) . ?
C016 H016 0.9300 . ?
C017 H017 0.9300 . ?
C018 H01G 0.9700 . ?
C018 H01H 0.9700 . ?
C018 C01F 1.565(9) . ?
C019 H01A 0.9600 . ?
C019 H01B 0.9600 . ?
C019 H01C 0.9600 . ?
C01A H01I 0.9300 . ?
C01A C01G 1.369(10) . ?
C01B H01D 0.9600 . ?
C01B H01E 0.9600 . ?
C01B H01F 0.9600 . ?
C01C H01J 0.9300 . ?
C01C C01D 1.354(10) . ?
C01D H01K 0.9300 . ?
C01D C01G 1.373(11) . ?
Cl1 C 1.703(7) . ?
C01F H01L 0.9800 . ?
C01F C01H 1.413(11) . ?
C01F C01I 1.454(12) . ?
C01G H01M 0.9300 . ?
C01H H01N 0.9600 . ?
C01H H01O 0.9600 . ?
C01H H01P 0.9600 . ?
C01I H01Q 0.9600 . ?
C01I H01R 0.9600 . ?
C01I H01S 0.9600 . ?
C HA 0.9700 . ?
C HB 0.9700 . ?

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
Br02 Mn05 Br01 108.57(4) . . ?
Br02 Mn05 Br03 109.67(4) . . ?
Br03 Mn05 Br01 108.33(4) . . ?
Br04 Mn05 Br01 107.95(3) . . ?
Br04 Mn05 Br02 110.45(4) . . ?
Br04 Mn05 Br03 111.78(4) . . ?
C00A P006 C00B 108.0(2) . . ?
C00A P006 C00G 108.1(2) . . ?
C00A P006 C00H 108.9(2) . . ?
C00B P006 C00H 112.1(2) . . ?
C00G P006 C00B 111.8(2) . . ?
C00G P006 C00H 107.9(2) . . ?
C00D P007 C00M 106.8(2) . . ?
C00D P007 C018 108.9(3) . . ?
C00J P007 C00D 108.5(2) . . ?
C00J P007 C00M 110.6(2) . . ?
C00J P007 C018 109.0(3) . . ?
C018 P007 C00M 112.9(3) . . ?
C00E C00A P006 121.2(4) . . ?
C00E C00A C00I 119.0(4) . . ?
C00I C00A P006 119.6(4) . . ?
C00C C00B P006 120.5(4) . . ?
C00C C00B C00K 119.2(5) . . ?
C00K C00B P006 120.0(4) . . ?
C00B C00C H00C 119.6 . . ?
C00R C00C C00B 120.8(5) . . ?
C00R C00C H00C 119.6 . . ?
C00T C00D P007 120.9(4) . . ?
C00Y C00D P007 120.3(4) . . ?
C00Y C00D C00T 118.8(5) . . ?
C00A C00E H00E 119.8 . . ?
C00P C00E C00A 120.4(5) . . ?
C00P C00E H00E 119.8 . . ?
C00P C00F H00F 119.7 . . ?
C00P C00F C00Q 120.6(5) . . ?
C00Q C00F H00F 119.7 . . ?
C00S C00G P006 119.2(4) . . ?
C00W C00G P006 121.2(4) . . ?
C00W C00G C00S 119.4(5) . . ?
P006 C00H H00A 108.0 . . ?
P006 C00H H00B 108.0 . . ?
H00A C00H H00B 107.2 . . ?
C00L C00H P006 117.3(3) . . ?
C00L C00H H00A 108.0 . . ?
C00L C00H H00B 108.0 . . ?
C00A C00I H00I 120.0 . . ?
C00Q C00I C00A 120.1(5) . . ?
C00Q C00I H00I 120.0 . . ?
C00U C00J P007 117.9(4) . . ?
C00Z C00J P007 122.5(4) . . ?
C00Z C00J C00U 119.3(5) . . ?
C00B C00K H00K 120.1 . . ?
C00B C00K C00O 119.8(5) . . ?
C00O C00K H00K 120.1 . . ?
C00H C00L H00L 108.1 . . ?
C019 C00L C00H 113.5(5) . . ?
C019 C00L H00L 108.1 . . ?
C019 C00L C01B 109.7(5) . . ?
C01B C00L C00H 109.1(4) . . ?
C01B C00L H00L 108.1 . . ?
C013 C00M P007 119.6(4) . . ?
C013 C00M C01A 119.7(6) . . ?
C01A C00M P007 120.5(5) . . ?
C00O C00N H00N 120.0 . . ?
C00O C00N C00R 120.0(5) . . ?
C00R C00N H00N 120.0 . . ?
C00K C00O H00O 119.9 . . ?
C00N C00O C00K 120.3(5) . . ?
C00N C00O H00O 119.9 . . ?
C00E C00P H00P 120.0 . . ?
C00F C00P C00E 120.0(5) . . ?
C00F C00P H00P 120.0 . . ?
C00F C00Q H00Q 120.0 . . ?
C00I C00Q C00F 120.0(5) . . ?
C00I C00Q H00Q 120.0 . . ?
C00C C00R C00N 120.0(5) . . ?
C00C C00R H00R 120.0 . . ?
C00N C00R H00R 120.0 . . ?
C00G C00S H00S 119.6 . . ?
C00G C00S C014 120.8(5) . . ?
C014 C00S H00S 119.6 . . ?
C00D C00T H00T 119.9 . . ?
C00X C00T C00D 120.3(5) . . ?
C00X C00T H00T 119.9 . . ?
C00J C00U H00U 120.0 . . ?
C00J C00U C011 120.0(5) . . ?
C011 C00U H00U 120.0 . . ?
C00X C00V H00V 119.8 . . ?
C00X C00V C016 120.3(6) . . ?
C016 C00V H00V 119.8 . . ?
C00G C00W H00W 120.3 . . ?
C00G C00W C012 119.4(5) . . ?
C012 C00W H00W 120.3 . . ?
C00T C00X H00X 120.0 . . ?
C00V C00X C00T 120.1(6) . . ?
C00V C00X H00X 120.0 . . ?
C00D C00Y H00Y 119.7 . . ?
C016 C00Y C00D 120.6(6) . . ?
C016 C00Y H00Y 119.7 . . ?
C00J C00Z H00Z 120.0 . . ?
C00J C00Z C015 120.0(5) . . ?
C015 C00Z H00Z 120.0 . . ?
C012 C010 H010 119.7 . . ?
C012 C010 C014 120.6(5) . . ?
C014 C010 H010 119.7 . . ?
C00U C011 H011 119.7 . . ?
C017 C011 C00U 120.6(6) . . ?
C017 C011 H011 119.7 . . ?
C00W C012 H012 119.7 . . ?
C010 C012 C00W 120.7(6) . . ?
C010 C012 H012 119.7 . . ?
C00M C013 H013 120.2 . . ?
C00M C013 C01C 119.7(6) . . ?
C01C C013 H013 120.2 . . ?
C00S C014 H014 120.5 . . ?
C010 C014 C00S 119.0(6) . . ?
C010 C014 H014 120.5 . . ?
C00Z C015 H015 120.1 . . ?
C017 C015 C00Z 119.8(6) . . ?
C017 C015 H015 120.1 . . ?
C00V C016 C00Y 119.9(6) . . ?
C00V C016 H016 120.1 . . ?
C00Y C016 H016 120.1 . . ?
C011 C017 C015 120.3(6) . . ?
C011 C017 H017 119.8 . . ?
C015 C017 H017 119.8 . . ?
P007 C018 H01G 108.7 . . ?
P007 C018 H01H 108.7 . . ?
H01G C018 H01H 107.6 . . ?
C01F C018 P007 114.2(5) . . ?
C01F C018 H01G 108.7 . . ?
C01F C018 H01H 108.7 . . ?
C00L C019 H01A 109.5 . . ?
C00L C019 H01B 109.5 . . ?
C00L C019 H01C 109.5 . . ?
H01A C019 H01B 109.5 . . ?
H01A C019 H01C 109.5 . . ?
H01B C019 H01C 109.5 . . ?
C00M C01A H01I 120.2 . . ?
C01G C01A C00M 119.7(7) . . ?
C01G C01A H01I 120.2 . . ?
C00L C01B H01D 109.5 . . ?
C00L C01B H01E 109.5 . . ?
C00L C01B H01F 109.5 . . ?
H01D C01B H01E 109.5 . . ?
H01D C01B H01F 109.5 . . ?
H01E C01B H01F 109.5 . . ?
C013 C01C H01J 119.8 . . ?
C01D C01C C013 120.5(7) . . ?
C01D C01C H01J 119.8 . . ?
C01C C01D H01K 120.0 . . ?
C01C C01D C01G 120.0(7) . . ?
C01G C01D H01K 120.0 . . ?
C018 C01F H01L 105.1 . . ?
C01H C01F C018 115.7(7) . . ?
C01H C01F H01L 105.1 . . ?
C01H C01F C01I 114.0(8) . . ?
C01I C01F C018 110.7(9) . . ?
C01I C01F H01L 105.1 . . ?
C01A C01G C01D 120.4(7) . . ?
C01A C01G H01M 119.8 . . ?
C01D C01G H01M 119.8 . . ?
C01F C01H H01N 109.5 . . ?
C01F C01H H01O 109.5 . . ?
C01F C01H H01P 109.5 . . ?
H01N C01H H01O 109.5 . . ?
H01N C01H H01P 109.5 . . ?
H01O C01H H01P 109.5 . . ?
C01F C01I H01Q 109.5 . . ?
C01F C01I H01R 109.5 . . ?
C01F C01I H01S 109.5 . . ?
H01Q C01I H01R 109.5 . . ?
H01Q C01I H01S 109.5 . . ?
H01R C01I H01S 109.5 . . ?
Cl C HA 109.4 . . ?
Cl C HB 109.4 . . ?
Cl1 C Cl 111.3(4) . . ?
Cl1 C HA 109.4 . . ?
Cl1 C HB 109.4 . . ?
HA C HB 108.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
P006 C00A C00E C00P 175.2(4) . . . . ?
P006 C00A C00I C00Q -175.7(4) . . . . ?
P006 C00B C00C C00R -175.3(4) . . . . ?
P006 C00B C00K C00O 174.3(4) . . . . ?
P006 C00G C00S C014 -173.4(4) . . . . ?
P006 C00G C00W C012 173.3(4) . . . . ?
P006 C00H C00L C019 72.6(6) . . . . ?
P006 C00H C00L C01B -164.7(4) . . . . ?
P007 C00D C00T C00X -178.0(4) . . . . ?
P007 C00D C00Y C016 178.2(5) . . . . ?
P007 C00J C00U C011 -174.8(4) . . . . ?
P007 C00J C00Z C015 174.5(5) . . . . ?
P007 C00M C013 C01C 175.2(5) . . . . ?
P007 C00M C01A C01G -175.2(6) . . . . ?
P007 C018 C01F C01H 113.9(9) . . . . ?
P007 C018 C01F C01I -114.5(8) . . . . ?
C00A P006 C00B C00C 94.6(4) . . . . ?
C00A P006 C00B C00K -78.8(4) . . . . ?
C00A P006 C00G C00S -38.0(5) . . . . ?
C00A P006 C00G C00W 146.9(4) . . . . ?
C00A P006 C00H C00L 164.2(4) . . . . ?
C00A C00E C00P C00F 0.4(8) . . . . ?
C00A C00I C00Q C00F 0.6(8) . . . . ?
C00B P006 C00A C00E -100.6(4) . . . . ?
C00B P006 C00A C00I 74.2(4) . . . . ?
C00B P006 C00G C00S -156.7(4) . . . . ?
C00B P006 C00G C00W 28.2(5) . . . . ?
C00B P006 C00H C00L -76.3(4) . . . . ?
C00B C00C C00R C00N 2.2(8) . . . . ?
C00B C00K C00O C00N -0.2(8) . . . . ?
C00C C00B C00K C00O 0.9(7) . . . . ?
C00D P007 C00J C00U -48.0(5) . . . . ?
C00D P007 C00J C00Z 137.7(5) . . . . ?
C00D P007 C00M C013 -70.0(5) . . . . ?
C00D P007 C00M C01A 104.3(5) . . . . ?
C00D P007 C018 C01F 162.0(6) . . . . ?
C00D C00T C00X C00V -0.5(9) . . . . ?
C00D C00Y C016 C00V 0.0(10) . . . . ?
C00E C00A C00I C00Q -0.8(7) . . . . ?
C00G P006 C00A C00E 138.3(4) . . . . ?
C00G P006 C00A C00I -46.8(5) . . . . ?
C00G P006 C00B C00C -146.7(4) . . . . ?
C00G P006 C00B C00K 39.9(5) . . . . ?
C00G P006 C00H C00L 47.2(5) . . . . ?
C00G C00S C014 C010 -0.2(9) . . . . ?
C00G C00W C012 C010 0.4(9) . . . . ?
C00H P006 C00A C00E 21.4(5) . . . . ?
C00H P006 C00A C00I -163.8(4) . . . . ?
C00H P006 C00B C00C -25.4(5) . . . . ?
C00H P006 C00B C00K 161.2(4) . . . . ?
C00H P006 C00G C00S 79.5(5) . . . . ?
C00H P006 C00G C00W -95.5(5) . . . . ?
C00I C00A C00E C00P 0.3(7) . . . . ?
C00J P007 C00D C00T -29.0(5) . . . . ?
C00J P007 C00D C00Y 153.2(5) . . . . ?
C00J P007 C00M C013 47.9(5) . . . . ?
C00J P007 C00M C01A -137.8(5) . . . . ?
C00J P007 C018 C01F 43.8(6) . . . . ?
C00J C00U C011 C017 0.0(9) . . . . ?
C00J C00Z C015 C017 0.1(10) . . . . ?
C00K C00B C00C C00R -1.9(7) . . . . ?
C00M P007 C00D C00T 90.3(5) . . . . ?
C00M P007 C00D C00Y -87.5(5) . . . . ?
C00M P007 C00J C00U -164.9(4) . . . . ?
C00M P007 C00J C00Z 20.8(5) . . . . ?
C00M P007 C018 C01F -79.5(6) . . . . ?
C00M C013 C01C C01D -0.5(11) . . . . ?
C00M C01A C01G C01D 0.7(13) . . . . ?
C00O C00N C00R C00C -1.5(8) . . . . ?
C00P C00F C00Q C00I 0.1(8) . . . . ?
C00Q C00F C00P C00E -0.6(8) . . . . ?
C00R C00N C00O C00K 0.5(8) . . . . ?
C00S C00G C00W C012 -1.7(8) . . . . ?
C00T C00D C00Y C016 0.3(9) . . . . ?
C00U C00J C00Z C015 0.3(9) . . . . ?
C00U C011 C017 C015 0.3(10) . . . . ?
C00W C00G C00S C014 1.7(8) . . . . ?
C00X C00V C016 C00Y -0.6(10) . . . . ?
C00Y C00D C00T C00X -0.1(8) . . . . ?
C00Z C00J C00U C011 -0.3(8) . . . . ?
C00Z C015 C017 C011 -0.4(10) . . . . ?
C012 C010 C014 C00S -1.2(9) . . . . ?
C013 C00M C01A C01G -1.0(11) . . . . ?
C013 C01C C01D C01G 0.2(12) . . . . ?
C014 C010 C012 C00W 1.1(9) . . . . ?
C016 C00V C00X C00T 0.9(9) . . . . ?
C018 P007 C00D C00T -147.5(5) . . . . ?
C018 P007 C00D C00Y 34.7(5) . . . . ?
C018 P007 C00J C00U 70.5(5) . . . . ?
C018 P007 C00J C00Z -103.8(5) . . . . ?
C018 P007 C00M C013 170.3(5) . . . . ?
C018 P007 C00M C01A -15.4(6) . . . . ?
C01A C00M C013 C01C 0.9(9) . . . . ?
C01C C01D C01G C01A -0.3(14) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
