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

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

data_freebase
_database_code_depnum_ccdc_archive 'CCDC 1542167'
loop_
_audit_author_name
_audit_author_address
'Jyoti Rai'
;iiser bhopal
India
;
_audit_update_record             
;
2019-03-25 deposited with the CCDC.	2019-04-02 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT026_freebase            
;
PROBLEM: Ratio Observed / Unique Reflections (too) Low ..        34% Check 
RESPONSE:The crystal data and many others from this class of complexes 
were poorly diffracting crystals beyond certain resolution limit. 
Some junk reflections were omitted from reciprocal lattice before 
integration.
;
_vrf_PLAT029_freebase            
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.941 Why?  
RESPONSE: Incomplete coverage of diffraction pattern and some data was 
rejected as poor during integration and scaling.
;
_vrf_PLAT340_freebase            
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.01083 Ang.  
RESPONSE: Limited resolution and relatively imprecise diffraction data 
from challenging crystal.
;
_vrf_PLAT416_freebase            
;
PROBLEM: Short Intra D-H..H-D       H1       ..H2       .       1.53 Ang.  
RESPONSE: Not uncommon for free base corrole (triprotic ligand) 
macrocycle. For that H...H repulsion, one pyrrole ring is distorted 
from macrocycle plane. Also, the unresolved thermal disorder can affect
the H...H distances.
;
# end Validation Reply Form

_audit_creation_date             2019-03-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C110 H74 F20 N12 [+ Solvent]'
_chemical_formula_sum            'C110 H74 F20 N12 [+ Solvent]'
_chemical_formula_weight         1943.81
_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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   9.1938(13)
_cell_length_b                   13.590(2)
_cell_length_c                   20.704(3)
_cell_angle_alpha                86.135(8)
_cell_angle_beta                 83.839(9)
_cell_angle_gamma                89.382(9)
_cell_volume                     2566.0(6)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    1068
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      19.84
_cell_measurement_theta_min      2.69
_shelx_estimated_absorpt_T_max   0.994
_shelx_estimated_absorpt_T_min   0.980
_exptl_absorpt_coefficient_mu    0.100
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.5249
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.258
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             998
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1516
_diffrn_reflns_av_unetI/netI     0.3071
_diffrn_reflns_Laue_measured_fraction_full 0.941
_diffrn_reflns_Laue_measured_fraction_max 0.933
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            19619
_diffrn_reflns_point_group_measured_fraction_full 0.941
_diffrn_reflns_point_group_measured_fraction_max 0.933
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_min         1.744
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.941
_diffrn_measured_fraction_theta_max 0.933
_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                3347
_reflns_number_total             9806
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Mercury (Macrae et al., 2008)'
_computing_publication_material  
'Olex2 (Dolomanov et al., 2009)and WINGX (Farrugia, 2014)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         0.476
_refine_diff_density_min         -0.346
_refine_diff_density_rms         0.075
_refine_ls_extinction_coef       0.015(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   0.951
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     650
_refine_ls_number_reflns         9806
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.2545
_refine_ls_R_factor_gt           0.1099
_refine_ls_restrained_S_all      0.950
_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)+(0.1297P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2488
_refine_ls_wR_factor_ref         0.3272
_refine_special_details          
;          
Attempt to sensibly model the guest solvent molecules (probably one and half
pentane which is used for final crystallization) was unsccessful beacause of
diffuse electron density(disordered) corresponding to them and limited data
quality. So, the solvent mask (similar to PLATON_SQUEEZE) was applied using
Olex2 to remove those electron density in the final model. Details of solvent
mask is provided (loop) below. The solvent accessible volume was found to be
524 Ã...3 . The electrons found in solvent accessible void is 115 e, which
corresponds to approximately 3 pentane molecules per unit cell. The slight
variation in void eclectron count can be the result of limited data quality
and missing low angle reflections. All hydrogens attached to the nitrogen
atoms (except N1)were located from difference fourier map and fixed them in
respective targeted posotions (Semi-free refinement). Hydrogen atom bind to N1
was treated as HFIX 43 command since there is no sensible residual peak
observed. This is because of marginal data quality.
loop_
  _smtbx_masks_void_nr
  _smtbx_masks_void_average_x
  _smtbx_masks_void_average_y
  _smtbx_masks_void_average_z
  _smtbx_masks_void_volume
  _smtbx_masks_void_count_electrons
  _smtbx_masks_void_content
 1 -0.500 0.000 0.500 524.2 114.5 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 N6-H6
 1.06 with sigma of 0.02
 N4-H4
 1.027 with sigma of 0.02
 N2-H2
 0.92 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C51 \\sim C52 \\sim C53 \\sim C54: within 2A with sigma of 0.02 and sigma for
terminal atoms of 0.04
4. Rigid body (RIGU) restrains
 C51, C52, C53, C54
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5.a Me refined with riding coordinates:
 C37(H37A,H37B,H37C), C50(H50A,H50B,H50C), C52(H52A,H52B,H52C), C53(H53A,H53B,
 H53C), C54(H54A,H54B,H54C), C55(H55A,H55B,H55C)
5.b Aromatic/amide H refined with riding coordinates:
 N1(H1), C4(H4A), C11(H11), C13(H13), C15(H15), C21(H21), C23(H23), C29(H29),
 C31(H31), C32(H32), C38(H38), C40(H40), C42(H42), C43(H43), C44(H44), C48(H48)
;
_atom_sites_solution_hydrogens   mixed
_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
F1 F 0.6373(6) -0.2544(3) 0.19572(18) 0.0678(15) Uani 1 1 d . . . . .
F2 F 1.0235(5) -0.0265(3) 0.13802(18) 0.0622(13) Uani 1 1 d . . . . .
F3 F 1.2155(6) -0.1715(3) 0.15535(19) 0.0681(14) Uani 1 1 d . . . . .
F4 F 0.0728(6) 0.4341(3) 0.1347(2) 0.0724(15) Uani 1 1 d . . . . .
F5 F -0.2299(6) 0.3207(3) -0.0555(2) 0.0753(15) Uani 1 1 d . . . . .
F6 F -0.0181(6) 0.2032(3) -0.0148(2) 0.0724(15) Uani 1 1 d . . . . .
F7 F 0.8344(6) -0.3953(3) 0.2169(2) 0.0747(16) Uani 1 1 d . . . . .
F8 F -0.2968(6) 0.4926(3) 0.00027(19) 0.0746(16) Uani 1 1 d . . . . .
F9 F -0.1405(6) 0.5482(3) 0.0949(2) 0.0834(17) Uani 1 1 d . . . . .
F10 F 1.1273(6) -0.3564(3) 0.1951(2) 0.0801(17) Uani 1 1 d . . . . .
N6 N 0.1359(6) 0.1115(4) 0.4563(2) 0.0383(15) Uani 1 1 d D . . . .
H6 H 0.104(6) 0.045(2) 0.481(3) 0.046 Uiso 1 1 d DR . . . .
N5 N 0.0243(7) -0.0757(4) 0.4192(2) 0.0472(17) Uani 1 1 d . . . . .
N3 N 0.2480(7) 0.1457(4) 0.1730(2) 0.0465(17) Uani 1 1 d . . . . .
N2 N 0.4816(7) 0.0140(4) 0.2087(3) 0.0549(19) Uani 1 1 d D . . . .
H2 H 0.458(8) 0.052(5) 0.172(2) 0.066 Uiso 1 1 d DR . . . .
N4 N 0.3945(7) 0.1821(4) 0.0598(3) 0.0536(19) Uani 1 1 d D . . . .
H4 H 0.417(8) 0.155(5) 0.1057(16) 0.064 Uiso 1 1 d DR . . . .
N1 N 0.6195(7) 0.0759(4) 0.0892(2) 0.060(2) Uani 1 1 d . . . . .
H1 H 0.569115 0.104331 0.121496 0.072 Uiso 1 1 calc R . . . .
C2 C 0.1091(8) -0.0446(5) 0.3617(3) 0.047(2) Uani 1 1 d . . . . .
C1 C 0.2100(10) 0.3015(5) 0.5738(3) 0.051(2) Uani 1 1 d . . . . .
C3 C -0.0430(8) -0.1603(5) 0.4063(3) 0.0401(19) Uani 1 1 d . . . . .
C4 C 0.3610(10) 0.2993(6) 0.5804(3) 0.049(2) Uani 1 1 d . . . . .
H4A H 0.416295 0.243079 0.567686 0.058 Uiso 1 1 calc R . . . .
C5 C 0.1403(8) 0.2171(5) 0.5495(3) 0.044(2) Uani 1 1 d . . . . .
C6 C 0.1911(9) 0.1200(5) 0.2359(3) 0.045(2) Uani 1 1 d . . . . .
C7 C 0.1822(8) 0.1926(5) 0.4856(3) 0.048(2) Uani 1 1 d . . . . .
C8 C 0.2029(8) 0.1137(5) 0.3930(3) 0.046(2) Uani 1 1 d . . . . .
C9 C 0.1872(9) 0.0419(6) 0.3510(3) 0.051(2) Uani 1 1 d . . . . .
C10 C 0.1395(9) 0.2062(5) 0.1476(3) 0.050(2) Uani 1 1 d . . . . .
C11 C 0.0914(10) -0.1134(5) 0.3136(3) 0.058(2) Uani 1 1 d . . . . .
H11 H 0.138212 -0.109643 0.270299 0.070 Uiso 1 1 calc R . . . .
C12 C -0.0045(10) 0.4004(6) 0.0881(3) 0.055(2) Uani 1 1 d . . . . .
C13 C 0.1295(10) 0.3882(6) 0.5916(3) 0.057(2) Uani 1 1 d . . . . .
H13 H 0.028000 0.393720 0.587070 0.069 Uiso 1 1 calc R . . . .
C14 C -0.1565(10) 0.3481(6) -0.0069(4) 0.061(3) Uani 1 1 d . . . . .
C15 C 0.0179(9) 0.2136(5) 0.1951(3) 0.054(2) Uani 1 1 d . . . . .
H15 H -0.070025 0.248968 0.189496 0.065 Uiso 1 1 calc R . . . .
C16 C 0.4297(9) 0.3731(6) 0.6039(3) 0.047(2) Uani 1 1 d . . . . .
C17 C 0.7839(10) -0.2299(6) 0.1878(3) 0.054(2) Uani 1 1 d . . . . .
C18 C 0.8236(9) -0.1336(6) 0.1663(3) 0.047(2) Uani 1 1 d . . . . .
C19 C 0.0377(9) 0.3148(5) 0.0638(3) 0.047(2) Uani 1 1 d . . . . .
C20 C 1.0231(11) -0.2853(6) 0.1855(3) 0.057(2) Uani 1 1 d . . . . .
C21 C 0.7771(8) -0.0205(5) 0.0344(3) 0.052(2) Uani 1 1 d . . . . .
H21 H 0.848172 -0.069785 0.023916 0.062 Uiso 1 1 calc R . . . .
C22 C -0.0440(9) 0.2888(5) 0.0148(4) 0.056(2) Uani 1 1 d . . . . .
C23 C -0.0038(9) -0.1854(5) 0.3403(3) 0.049(2) Uani 1 1 d . . . . .
H23 H -0.036877 -0.240059 0.319663 0.059 Uiso 1 1 calc R . . . .
C24 C 0.4003(9) 0.0137(5) 0.2694(3) 0.049(2) Uani 1 1 d . . . . .
C25 C 0.2806(9) 0.2385(5) 0.0401(3) 0.053(2) Uani 1 1 d . . . . .
C26 C 0.2053(11) 0.4658(5) 0.6164(3) 0.051(2) Uani 1 1 d . . . . .
C27 C -0.1127(11) 0.4617(6) 0.0683(4) 0.063(3) Uani 1 1 d . . . . .
C28 C 1.0726(10) -0.1909(6) 0.1649(3) 0.055(2) Uani 1 1 d . . . . .
C29 C 0.2791(9) 0.2468(5) 0.4384(3) 0.054(2) Uani 1 1 d . . . . .
H29 H 0.327160 0.306298 0.444915 0.064 Uiso 1 1 calc R . . . .
C30 C 0.9666(10) -0.1174(5) 0.1559(3) 0.048(2) Uani 1 1 d . . . . .
C31 C 0.2916(9) 0.1999(5) 0.3829(3) 0.054(2) Uani 1 1 d . . . . .
H31 H 0.349651 0.220617 0.343695 0.064 Uiso 1 1 calc R . . . .
C32 C 0.7195(9) 0.0457(5) -0.0097(3) 0.063(3) Uani 1 1 d . . . . .
H32 H 0.746284 0.050579 -0.055420 0.076 Uiso 1 1 calc R . . . .
C33 C 0.1546(8) 0.2510(5) 0.0841(3) 0.046(2) Uani 1 1 d . . . . .
C34 C 0.5950(10) 0.3681(5) 0.6092(3) 0.058(2) Uani 1 1 d . . . . .
C35 C 0.7131(8) -0.0029(5) 0.0974(3) 0.046(2) Uani 1 1 d . . . . .
C36 C 0.4983(9) 0.1693(5) 0.0105(3) 0.050(2) Uani 1 1 d . . . . .
C37 C 0.6650(9) 0.4651(6) 0.5766(4) 0.060(2) Uani 1 1 d . . . . .
H37A H 0.770710 0.463242 0.579485 0.090 Uiso 1 1 calc R . . . .
H37B H 0.646595 0.471770 0.530772 0.090 Uiso 1 1 calc R . . . .
H37C H 0.621900 0.521380 0.599056 0.090 Uiso 1 1 calc R . . . .
C38 C 0.0491(9) 0.1611(5) 0.2502(3) 0.057(2) Uani 1 1 d . . . . .
H38 H -0.011725 0.153388 0.290273 0.068 Uiso 1 1 calc R . . . .
C39 C 0.8782(10) -0.3039(6) 0.1973(3) 0.054(2) Uani 1 1 d . . . . .
C40 C 0.4850(10) -0.0430(5) 0.3135(3) 0.064(3) Uani 1 1 d . . . . .
H40 H 0.460670 -0.055476 0.359102 0.077 Uiso 1 1 calc R . . . .
C41 C 0.2644(9) 0.0595(5) 0.2811(3) 0.053(2) Uani 1 1 d . . . . .
C42 C 0.6062(9) -0.0751(6) 0.2776(3) 0.063(3) Uani 1 1 d . . . . .
H42 H 0.680215 -0.115255 0.294618 0.076 Uiso 1 1 calc R . . . .
C43 C 0.3251(9) 0.2683(5) -0.0257(3) 0.053(2) Uani 1 1 d . . . . .
H43 H 0.272184 0.311995 -0.052468 0.063 Uiso 1 1 calc R . . . .
C44 C 0.4536(10) 0.2255(5) -0.0448(3) 0.059(2) Uani 1 1 d . . . . .
H44 H 0.505033 0.231461 -0.087205 0.071 Uiso 1 1 calc R . . . .
C45 C -0.1909(10) 0.4342(6) 0.0210(4) 0.058(2) Uani 1 1 d . . . . .
C46 C 0.6081(9) -0.0410(6) 0.2110(3) 0.058(2) Uani 1 1 d . . . . .
C47 C 0.7132(9) -0.0547(5) 0.1580(3) 0.053(2) Uani 1 1 d . . . . .
C48 C 0.3486(10) 0.4564(6) 0.6222(3) 0.055(2) Uani 1 1 d . . . . .
H48 H 0.397185 0.508508 0.639389 0.066 Uiso 1 1 calc R . . . .
C49 C 0.6145(10) 0.1049(5) 0.0241(3) 0.061(3) Uani 1 1 d . . . . .
C50 C 0.6743(10) 0.2808(6) 0.5766(4) 0.070(3) Uani 1 1 d . . . . .
H50A H 0.778694 0.282975 0.582111 0.105 Uiso 1 1 calc R . . . .
H50B H 0.632708 0.218621 0.596899 0.105 Uiso 1 1 calc R . . . .
H50C H 0.661778 0.285163 0.530064 0.105 Uiso 1 1 calc R . . . .
C51 C 0.1117(11) 0.5582(6) 0.6334(4) 0.067(3) Uani 1 1 d . U . . .
C52 C -0.0247(10) 0.5339(6) 0.6815(3) 0.074(3) Uani 1 1 d . U . . .
H52A H 0.005140 0.499986 0.721309 0.111 Uiso 1 1 calc R . . . .
H52B H -0.076202 0.595128 0.692365 0.111 Uiso 1 1 calc R . . . .
H52C H -0.089839 0.491164 0.661562 0.111 Uiso 1 1 calc R . . . .
C53 C 0.0674(10) 0.6102(5) 0.5723(4) 0.077(3) Uani 1 1 d . U . . .
H53A H 0.154744 0.625407 0.541975 0.115 Uiso 1 1 calc R . . . .
H53B H 0.002409 0.567604 0.552133 0.115 Uiso 1 1 calc R . . . .
H53C H 0.016046 0.671567 0.582935 0.115 Uiso 1 1 calc R . . . .
C54 C 0.6246(11) 0.3613(7) 0.6827(4) 0.080(3) Uani 1 1 d . U . . .
H54A H 0.730310 0.358178 0.685599 0.120 Uiso 1 1 calc R . . . .
H54B H 0.583809 0.419674 0.703566 0.120 Uiso 1 1 calc R . . . .
H54C H 0.578264 0.301889 0.704920 0.120 Uiso 1 1 calc R . . . .
C55 C 0.2103(13) 0.6312(7) 0.6667(6) 0.115(4) Uani 1 1 d . . . . .
H55A H 0.240542 0.598646 0.706828 0.172 Uiso 1 1 calc R . . . .
H55B H 0.297224 0.649241 0.636738 0.172 Uiso 1 1 calc R . . . .
H55C H 0.154065 0.690842 0.677075 0.172 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
F1 C17 1.381(10) . ?
F2 C30 1.360(8) . ?
F3 C28 1.334(9) . ?
F4 C12 1.364(9) . ?
F5 C14 1.346(9) . ?
F6 C22 1.358(8) . ?
F7 C39 1.333(9) . ?
F8 C45 1.338(8) . ?
F9 C27 1.343(8) . ?
F10 C20 1.374(8) . ?
N6 H6 1.04(2) . ?
N6 C7 1.386(9) . ?
N6 C8 1.386(7) . ?
N5 C2 1.395(8) . ?
N5 C3 1.368(9) . ?
N3 C6 1.375(7) . ?
N3 C10 1.409(9) . ?
N2 H2 0.94(2) . ?
N2 C24 1.392(8) . ?
N2 C46 1.380(9) . ?
N4 H4 1.04(2) . ?
N4 C25 1.373(9) . ?
N4 C36 1.339(8) . ?
N1 H1 0.8800 . ?
N1 C35 1.379(8) . ?
N1 C49 1.384(8) . ?
C2 C9 1.377(11) . ?
C2 C11 1.433(10) . ?
C1 C4 1.410(11) . ?
C1 C5 1.463(11) . ?
C1 C13 1.432(10) . ?
C3 C5 1.407(9) 2_556 ?
C3 C23 1.437(9) . ?
C4 H4A 0.9500 . ?
C4 C16 1.336(11) . ?
C5 C7 1.398(9) . ?
C6 C38 1.424(10) . ?
C6 C41 1.423(9) . ?
C7 C29 1.423(9) . ?
C8 C9 1.369(10) . ?
C8 C31 1.426(10) . ?
C9 C41 1.545(8) . ?
C10 C15 1.415(9) . ?
C10 C33 1.404(9) . ?
C11 H11 0.9500 . ?
C11 C23 1.367(11) . ?
C12 C19 1.336(10) . ?
C12 C27 1.369(10) . ?
C13 H13 0.9500 . ?
C13 C26 1.423(12) . ?
C14 C22 1.397(10) . ?
C14 C45 1.359(11) . ?
C15 H15 0.9500 . ?
C15 C38 1.360(9) . ?
C16 C34 1.535(11) . ?
C16 C48 1.400(10) . ?
C17 C18 1.393(11) . ?
C17 C39 1.339(10) . ?
C18 C30 1.328(10) . ?
C18 C47 1.482(10) . ?
C19 C22 1.393(11) . ?
C19 C33 1.453(9) . ?
C20 C28 1.391(11) . ?
C20 C39 1.352(11) . ?
C21 H21 0.9500 . ?
C21 C32 1.381(9) . ?
C21 C35 1.407(9) . ?
C23 H23 0.9500 . ?
C24 C40 1.442(9) . ?
C24 C41 1.395(9) . ?
C25 C33 1.410(9) . ?
C25 C43 1.414(9) . ?
C26 C48 1.339(11) . ?
C26 C51 1.554(10) . ?
C27 C45 1.348(11) . ?
C28 C30 1.405(10) . ?
C29 H29 0.9500 . ?
C29 C31 1.344(10) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C32 C49 1.408(9) . ?
C34 C37 1.552(10) . ?
C34 C50 1.543(10) . ?
C34 C54 1.573(11) . ?
C35 C47 1.398(8) . ?
C36 C44 1.428(9) . ?
C36 C49 1.414(10) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38 0.9500 . ?
C40 H40 0.9500 . ?
C40 C42 1.358(9) . ?
C42 H42 0.9500 . ?
C42 C46 1.422(9) . ?
C43 H43 0.9500 . ?
C43 C44 1.344(10) . ?
C44 H44 0.9500 . ?
C46 C47 1.402(9) . ?
C48 H48 0.9500 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 C52 1.539(11) . ?
C51 C53 1.500(10) . ?
C51 C55 1.590(15) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C7 N6 H6 124(3) . . ?
C8 N6 H6 120(3) . . ?
C8 N6 C7 108.5(6) . . ?
C3 N5 C2 105.8(6) . . ?
C6 N3 C10 104.3(5) . . ?
C24 N2 H2 124(4) . . ?
C46 N2 H2 124(4) . . ?
C46 N2 C24 111.7(5) . . ?
C25 N4 H4 131(4) . . ?
C36 N4 H4 117(4) . . ?
C36 N4 C25 111.8(5) . . ?
C35 N1 H1 124.1 . . ?
C35 N1 C49 111.8(5) . . ?
C49 N1 H1 124.1 . . ?
N5 C2 C11 108.7(7) . . ?
C9 C2 N5 125.8(7) . . ?
C9 C2 C11 125.4(6) . . ?
C4 C1 C5 120.1(7) . . ?
C4 C1 C13 117.7(9) . . ?
C13 C1 C5 122.2(9) . . ?
N5 C3 C5 125.5(6) . 2_556 ?
N5 C3 C23 111.7(6) . . ?
C5 C3 C23 122.8(8) 2_556 . ?
C1 C4 H4A 118.6 . . ?
C16 C4 C1 122.7(7) . . ?
C16 C4 H4A 118.6 . . ?
C3 C5 C1 117.6(6) 2_556 . ?
C7 C5 C1 118.7(6) . . ?
C7 C5 C3 123.5(8) . 2_556 ?
N3 C6 C38 111.5(6) . . ?
N3 C6 C41 124.3(6) . . ?
C41 C6 C38 124.2(6) . . ?
N6 C7 C5 126.4(6) . . ?
N6 C7 C29 107.2(6) . . ?
C5 C7 C29 126.4(8) . . ?
N6 C8 C31 107.3(6) . . ?
C9 C8 N6 124.1(7) . . ?
C9 C8 C31 128.6(6) . . ?
C2 C9 C41 114.3(7) . . ?
C8 C9 C2 128.9(6) . . ?
C8 C9 C41 116.7(7) . . ?
N3 C10 C15 109.9(6) . . ?
C33 C10 N3 123.3(6) . . ?
C33 C10 C15 126.8(7) . . ?
C2 C11 H11 125.6 . . ?
C23 C11 C2 108.8(6) . . ?
C23 C11 H11 125.6 . . ?
F4 C12 C27 115.9(7) . . ?
C19 C12 F4 117.4(7) . . ?
C19 C12 C27 126.6(9) . . ?
C1 C13 H13 120.8 . . ?
C26 C13 C1 118.4(8) . . ?
C26 C13 H13 120.8 . . ?
F5 C14 C22 120.3(8) . . ?
F5 C14 C45 120.0(8) . . ?
C45 C14 C22 119.8(9) . . ?
C10 C15 H15 126.0 . . ?
C38 C15 C10 107.9(7) . . ?
C38 C15 H15 126.0 . . ?
C4 C16 C34 120.8(7) . . ?
C4 C16 C48 118.7(9) . . ?
C48 C16 C34 120.5(8) . . ?
F1 C17 C18 118.8(7) . . ?
C39 C17 F1 116.2(8) . . ?
C39 C17 C18 124.8(9) . . ?
C17 C18 C47 122.0(8) . . ?
C30 C18 C17 115.2(7) . . ?
C30 C18 C47 122.8(7) . . ?
C12 C19 C22 113.0(7) . . ?
C12 C19 C33 126.5(8) . . ?
C22 C19 C33 120.4(6) . . ?
F10 C20 C28 117.1(9) . . ?
C39 C20 F10 122.4(8) . . ?
C39 C20 C28 120.5(8) . . ?
C32 C21 H21 125.6 . . ?
C32 C21 C35 108.7(6) . . ?
C35 C21 H21 125.6 . . ?
F6 C22 C14 116.2(8) . . ?
F6 C22 C19 121.2(7) . . ?
C19 C22 C14 122.6(7) . . ?
C3 C23 H23 127.5 . . ?
C11 C23 C3 105.1(7) . . ?
C11 C23 H23 127.5 . . ?
N2 C24 C40 105.7(6) . . ?
N2 C24 C41 124.3(6) . . ?
C41 C24 C40 130.0(6) . . ?
N4 C25 C33 119.4(5) . . ?
N4 C25 C43 104.6(6) . . ?
C33 C25 C43 135.9(6) . . ?
C13 C26 C51 115.5(8) . . ?
C48 C26 C13 119.7(7) . . ?
C48 C26 C51 124.7(9) . . ?
F9 C27 C12 120.8(9) . . ?
F9 C27 C45 120.2(7) . . ?
C45 C27 C12 119.0(7) . . ?
F3 C28 C20 120.6(7) . . ?
F3 C28 C30 122.0(8) . . ?
C20 C28 C30 117.4(9) . . ?
C7 C29 H29 125.6 . . ?
C31 C29 C7 108.7(8) . . ?
C31 C29 H29 125.6 . . ?
F2 C30 C28 113.9(8) . . ?
C18 C30 F2 122.5(6) . . ?
C18 C30 C28 123.5(8) . . ?
C8 C31 H31 125.8 . . ?
C29 C31 C8 108.3(6) . . ?
C29 C31 H31 125.8 . . ?
C21 C32 H32 125.6 . . ?
C21 C32 C49 108.9(6) . . ?
C49 C32 H32 125.6 . . ?
C10 C33 C19 118.6(6) . . ?
C10 C33 C25 122.4(6) . . ?
C25 C33 C19 119.0(5) . . ?
C16 C34 C37 108.3(6) . . ?
C16 C34 C50 114.7(8) . . ?
C16 C34 C54 110.1(6) . . ?
C37 C34 C54 107.7(7) . . ?
C50 C34 C37 108.1(6) . . ?
C50 C34 C54 107.8(6) . . ?
N1 C35 C21 105.4(5) . . ?
N1 C35 C47 120.5(5) . . ?
C47 C35 C21 133.5(6) . . ?
N4 C36 C44 106.4(6) . . ?
N4 C36 C49 116.4(6) . . ?
C49 C36 C44 137.1(7) . . ?
C34 C37 H37A 109.5 . . ?
C34 C37 H37B 109.5 . . ?
C34 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C6 C38 H38 126.8 . . ?
C15 C38 C6 106.4(6) . . ?
C15 C38 H38 126.8 . . ?
F7 C39 C17 122.5(9) . . ?
F7 C39 C20 118.9(7) . . ?
C17 C39 C20 118.6(8) . . ?
C24 C40 H40 126.5 . . ?
C42 C40 C24 106.9(6) . . ?
C42 C40 H40 126.5 . . ?
C6 C41 C9 117.5(6) . . ?
C24 C41 C6 127.0(6) . . ?
C24 C41 C9 115.6(6) . . ?
C40 C42 H42 124.4 . . ?
C40 C42 C46 111.3(6) . . ?
C46 C42 H42 124.4 . . ?
C25 C43 H43 125.1 . . ?
C44 C43 C25 109.7(6) . . ?
C44 C43 H43 125.1 . . ?
C36 C44 H44 126.4 . . ?
C43 C44 C36 107.2(6) . . ?
C43 C44 H44 126.4 . . ?
F8 C45 C14 120.5(8) . . ?
F8 C45 C27 120.5(7) . . ?
C27 C45 C14 118.9(8) . . ?
N2 C46 C42 104.4(6) . . ?
N2 C46 C47 125.5(6) . . ?
C47 C46 C42 130.1(7) . . ?
C35 C47 C18 118.9(6) . . ?
C35 C47 C46 123.6(6) . . ?
C46 C47 C18 117.3(5) . . ?
C16 C48 H48 118.6 . . ?
C26 C48 C16 122.7(9) . . ?
C26 C48 H48 118.6 . . ?
N1 C49 C32 105.1(6) . . ?
N1 C49 C36 115.4(6) . . ?
C32 C49 C36 138.6(7) . . ?
C34 C50 H50A 109.5 . . ?
C34 C50 H50B 109.5 . . ?
C34 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C26 C51 C55 108.0(8) . . ?
C52 C51 C26 113.1(6) . . ?
C52 C51 C55 107.6(7) . . ?
C53 C51 C26 109.8(6) . . ?
C53 C51 C52 110.0(8) . . ?
C53 C51 C55 108.1(8) . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C51 C53 H53A 109.5 . . ?
C51 C53 H53B 109.5 . . ?
C51 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C34 C54 H54A 109.5 . . ?
C34 C54 H54B 109.5 . . ?
C34 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C51 C55 H55A 109.5 . . ?
C51 C55 H55B 109.5 . . ?
C51 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 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
F1 C17 C18 C30 -175.8(6) . . . . ?
F1 C17 C18 C47 6.2(10) . . . . ?
F1 C17 C39 F7 -3.8(10) . . . . ?
F1 C17 C39 C20 175.2(6) . . . . ?
F3 C28 C30 F2 -1.1(9) . . . . ?
F3 C28 C30 C18 -178.4(7) . . . . ?
F4 C12 C19 C22 -177.5(6) . . . . ?
F4 C12 C19 C33 3.0(11) . . . . ?
F4 C12 C27 F9 -1.4(11) . . . . ?
F4 C12 C27 C45 178.2(7) . . . . ?
F5 C14 C22 F6 -1.7(10) . . . . ?
F5 C14 C22 C19 178.4(7) . . . . ?
F5 C14 C45 F8 -0.4(12) . . . . ?
F5 C14 C45 C27 -177.9(7) . . . . ?
F9 C27 C45 F8 0.0(12) . . . . ?
F9 C27 C45 C14 177.4(7) . . . . ?
F10 C20 C28 F3 -0.2(9) . . . . ?
F10 C20 C28 C30 -179.0(6) . . . . ?
F10 C20 C39 F7 -2.3(11) . . . . ?
F10 C20 C39 C17 178.7(6) . . . . ?
N6 C7 C29 C31 -0.4(8) . . . . ?
N6 C8 C9 C2 -1.6(12) . . . . ?
N6 C8 C9 C41 177.1(6) . . . . ?
N6 C8 C31 C29 0.6(8) . . . . ?
N5 C2 C9 C8 1.9(12) . . . . ?
N5 C2 C9 C41 -176.8(6) . . . . ?
N5 C2 C11 C23 0.7(8) . . . . ?
N5 C3 C23 C11 0.7(8) . . . . ?
N3 C6 C38 C15 -0.3(9) . . . . ?
N3 C6 C41 C9 177.3(7) . . . . ?
N3 C6 C41 C24 -2.6(14) . . . . ?
N3 C10 C15 C38 1.5(9) . . . . ?
N3 C10 C33 C19 -177.8(8) . . . . ?
N3 C10 C33 C25 0.1(12) . . . . ?
N2 C24 C40 C42 -1.8(10) . . . . ?
N2 C24 C41 C6 -5.5(14) . . . . ?
N2 C24 C41 C9 174.7(7) . . . . ?
N2 C46 C47 C18 -166.5(8) . . . . ?
N2 C46 C47 C35 9.2(14) . . . . ?
N4 C25 C33 C10 -1.0(12) . . . . ?
N4 C25 C33 C19 176.9(8) . . . . ?
N4 C25 C43 C44 4.3(10) . . . . ?
N4 C36 C44 C43 -0.4(9) . . . . ?
N4 C36 C49 N1 -10.3(12) . . . . ?
N4 C36 C49 C32 156.3(10) . . . . ?
N1 C35 C47 C18 -175.0(8) . . . . ?
N1 C35 C47 C46 9.4(13) . . . . ?
C2 N5 C3 C5 -179.6(6) . . . 2_556 ?
C2 N5 C3 C23 -0.2(8) . . . . ?
C2 C9 C41 C6 96.2(8) . . . . ?
C2 C9 C41 C24 -83.9(9) . . . . ?
C2 C11 C23 C3 -0.8(8) . . . . ?
C1 C4 C16 C34 -178.9(6) . . . . ?
C1 C4 C16 C48 -0.6(10) . . . . ?
C1 C5 C7 N6 175.0(7) . . . . ?
C1 C5 C7 C29 -5.6(11) . . . . ?
C1 C13 C26 C48 0.2(9) . . . . ?
C1 C13 C26 C51 178.9(6) . . . . ?
C3 N5 C2 C9 174.8(7) . . . . ?
C3 N5 C2 C11 -0.3(7) . . . . ?
C3 C5 C7 N6 0.2(11) 2_556 . . . ?
C3 C5 C7 C29 179.7(7) 2_556 . . . ?
C4 C1 C5 C3 110.4(7) . . . 2_556 ?
C4 C1 C5 C7 -64.7(8) . . . . ?
C4 C1 C13 C26 -1.4(9) . . . . ?
C4 C16 C34 C37 129.1(7) . . . . ?
C4 C16 C34 C50 8.4(9) . . . . ?
C4 C16 C34 C54 -113.3(8) . . . . ?
C4 C16 C48 C26 -0.8(10) . . . . ?
C5 C1 C4 C16 -178.2(6) . . . . ?
C5 C1 C13 C26 178.4(6) . . . . ?
C5 C3 C23 C11 -180.0(6) 2_556 . . . ?
C5 C7 C29 C31 -179.9(7) . . . . ?
C6 N3 C10 C15 -1.6(8) . . . . ?
C6 N3 C10 C33 178.6(8) . . . . ?
C7 N6 C8 C9 176.8(7) . . . . ?
C7 N6 C8 C31 -0.8(7) . . . . ?
C7 C29 C31 C8 -0.1(9) . . . . ?
C8 N6 C7 C5 -179.8(7) . . . . ?
C8 N6 C7 C29 0.7(7) . . . . ?
C8 C9 C41 C6 -82.6(10) . . . . ?
C8 C9 C41 C24 97.2(8) . . . . ?
C9 C2 C11 C23 -174.4(7) . . . . ?
C9 C8 C31 C29 -176.9(7) . . . . ?
C10 N3 C6 C38 1.1(8) . . . . ?
C10 N3 C6 C41 -179.1(8) . . . . ?
C10 C15 C38 C6 -0.8(9) . . . . ?
C11 C2 C9 C8 176.2(7) . . . . ?
C11 C2 C9 C41 -2.5(10) . . . . ?
C12 C19 C22 F6 -178.8(6) . . . . ?
C12 C19 C22 C14 1.1(11) . . . . ?
C12 C19 C33 C10 64.8(11) . . . . ?
C12 C19 C33 C25 -113.2(9) . . . . ?
C12 C27 C45 F8 -179.7(7) . . . . ?
C12 C27 C45 C14 -2.2(12) . . . . ?
C13 C1 C4 C16 1.7(9) . . . . ?
C13 C1 C5 C3 -69.5(8) . . . 2_556 ?
C13 C1 C5 C7 115.4(7) . . . . ?
C13 C26 C48 C16 1.0(10) . . . . ?
C13 C26 C51 C52 55.3(9) . . . . ?
C13 C26 C51 C53 -68.0(9) . . . . ?
C13 C26 C51 C55 174.3(7) . . . . ?
C15 C10 C33 C19 2.4(13) . . . . ?
C15 C10 C33 C25 -179.7(8) . . . . ?
C17 C18 C30 F2 -176.5(6) . . . . ?
C17 C18 C30 C28 0.5(10) . . . . ?
C17 C18 C47 C35 -123.8(8) . . . . ?
C17 C18 C47 C46 52.1(11) . . . . ?
C18 C17 C39 F7 -178.8(6) . . . . ?
C18 C17 C39 C20 0.1(11) . . . . ?
C19 C12 C27 F9 -177.1(7) . . . . ?
C19 C12 C27 C45 2.5(13) . . . . ?
C20 C28 C30 F2 177.7(6) . . . . ?
C20 C28 C30 C18 0.4(10) . . . . ?
C21 C32 C49 N1 3.8(11) . . . . ?
C21 C32 C49 C36 -163.7(11) . . . . ?
C21 C35 C47 C18 16.0(15) . . . . ?
C21 C35 C47 C46 -159.6(9) . . . . ?
C22 C14 C45 F8 179.0(7) . . . . ?
C22 C14 C45 C27 1.6(12) . . . . ?
C22 C19 C33 C10 -114.7(8) . . . . ?
C22 C19 C33 C25 67.3(10) . . . . ?
C24 N2 C46 C42 -1.5(10) . . . . ?
C24 N2 C46 C47 -179.7(8) . . . . ?
C24 C40 C42 C46 1.0(11) . . . . ?
C25 N4 C36 C44 3.2(9) . . . . ?
C25 N4 C36 C49 -174.5(8) . . . . ?
C25 C43 C44 C36 -2.5(10) . . . . ?
C27 C12 C19 C22 -1.8(12) . . . . ?
C27 C12 C19 C33 178.6(8) . . . . ?
C28 C20 C39 F7 179.9(6) . . . . ?
C28 C20 C39 C17 0.9(11) . . . . ?
C30 C18 C47 C35 58.3(11) . . . . ?
C30 C18 C47 C46 -125.8(8) . . . . ?
C31 C8 C9 C2 175.5(8) . . . . ?
C31 C8 C9 C41 -5.8(11) . . . . ?
C32 C21 C35 N1 -1.1(9) . . . . ?
C32 C21 C35 C47 169.0(10) . . . . ?
C33 C10 C15 C38 -178.7(8) . . . . ?
C33 C19 C22 F6 0.8(11) . . . . ?
C33 C19 C22 C14 -179.4(7) . . . . ?
C33 C25 C43 C44 -173.2(9) . . . . ?
C34 C16 C48 C26 177.6(6) . . . . ?
C35 N1 C49 C32 -4.7(10) . . . . ?
C35 N1 C49 C36 166.2(8) . . . . ?
C35 C21 C32 C49 -1.7(11) . . . . ?
C36 N4 C25 C33 173.4(7) . . . . ?
C36 N4 C25 C43 -4.6(9) . . . . ?
C38 C6 C41 C9 -3.0(12) . . . . ?
C38 C6 C41 C24 177.1(8) . . . . ?
C39 C17 C18 C30 -0.8(11) . . . . ?
C39 C17 C18 C47 -178.9(7) . . . . ?
C39 C20 C28 F3 177.7(7) . . . . ?
C39 C20 C28 C30 -1.2(10) . . . . ?
C40 C24 C41 C6 175.6(9) . . . . ?
C40 C24 C41 C9 -4.3(13) . . . . ?
C40 C42 C46 N2 0.2(11) . . . . ?
C40 C42 C46 C47 178.3(9) . . . . ?
C41 C6 C38 C15 180.0(8) . . . . ?
C41 C24 C40 C42 177.3(9) . . . . ?
C42 C46 C47 C18 15.8(14) . . . . ?
C42 C46 C47 C35 -168.5(9) . . . . ?
C43 C25 C33 C10 176.2(9) . . . . ?
C43 C25 C33 C19 -5.8(14) . . . . ?
C44 C36 C49 N1 172.9(10) . . . . ?
C44 C36 C49 C32 -20(2) . . . . ?
C45 C14 C22 F6 178.8(7) . . . . ?
C45 C14 C22 C19 -1.0(12) . . . . ?
C46 N2 C24 C40 2.1(9) . . . . ?
C46 N2 C24 C41 -177.1(8) . . . . ?
C47 C18 C30 F2 1.5(11) . . . . ?
C47 C18 C30 C28 178.5(6) . . . . ?
C48 C16 C34 C37 -49.2(8) . . . . ?
C48 C16 C34 C50 -169.9(6) . . . . ?
C48 C16 C34 C54 68.4(8) . . . . ?
C48 C26 C51 C52 -126.1(8) . . . . ?
C48 C26 C51 C53 110.6(9) . . . . ?
C48 C26 C51 C55 -7.1(10) . . . . ?
C49 N1 C35 C21 3.7(9) . . . . ?
C49 N1 C35 C47 -168.0(8) . . . . ?
C49 C36 C44 C43 176.6(10) . . . . ?
C51 C26 C48 C16 -177.6(6) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.500 0.000 0.500 524.2 114.5 ?

_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_JRMNCOR
_database_code_depnum_ccdc_archive 'CCDC 1542171'
loop_
_audit_author_name
_audit_author_address
'Jyoti Rai'
;iiser bhopal
India
;
_audit_update_record             
;
2019-03-25 deposited with the CCDC.	2019-04-02 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_RINTA01_JRMNCOR             
;
PROBLEM: The value of Rint is greater than 0.25
RESPONSE: The crystal was very small and weakly diffracting 
evenafter prolonged exposure time from challenging sample
(crystallinity issue). However, the structure was determined
and refined properly.
;
_vrf_PLAT020_JRMNCOR             
;
PROBLEM: The Value of Rint is Greater Than 0.12 .........      0.338 Report
RESPONSE: The crystal was very small and weakly diffracting 
evenafter prolonged exposure time from challenging sample
(crystallinity issue). However, the structure was determined
and refined properly.
;
_vrf_PLAT026_JRMNCOR             
;
PROBLEM: Ratio Observed / Unique Reflections (too) Low ..        33% Check 
RESPONSE: The crystal data and many others from this class of complexes 
were poorly diffracting crystals beyond certain resolution limit. Few
scans were removed from reciprocal lattice before integration.
;
_vrf_PLAT230_JRMNCOR             
;
PROBLEM: Hirshfeld Test Diff for    N7       --C3       .        7.5 s.u.  
RESPONSE: Marginal data quality from very small weakly diffracting
crystal. 
;
_vrf_PLAT413_JRMNCOR             
;
PROBLEM: Short Inter XH3 .. XHn     H49C     ..H51A     .       1.93 Ang.  
RESPONSE: Possibly unresolved thermal disorder.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C52 H48 F8 Mn N7 O [+ Solvent]'
_chemical_formula_sum            'C52 H48 F8 Mn N7 O [+ Solvent]'
_chemical_formula_weight         993.91

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

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

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

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

_cell_length_a                   14.337(5)
_cell_length_b                   40.294(14)
_cell_length_c                   8.732(3)
_cell_angle_alpha                90
_cell_angle_beta                 105.150(8)
_cell_angle_gamma                90
_cell_volume                     4869(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    8700
_cell_measurement_theta_min      2.47
_cell_measurement_theta_max      21.51

_exptl_crystal_description       plate
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.356
_exptl_crystal_F_000             2056
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    0.347
_shelx_estimated_absorpt_T_min   0.912
_shelx_estimated_absorpt_T_max   0.973
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6376
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   'SADABS 2014/5'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 venture CMOS type PHOTON 100'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            52911
_diffrn_reflns_av_unetI/netI     0.4280
_diffrn_reflns_av_R_equivalents  0.3375
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -47
_diffrn_reflns_limit_k_max       53
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         2.469
_diffrn_reflns_theta_max         27.970
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             11664
_reflns_number_gt                3859
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    
'PLATON(Spek, 2009) and Mercury (Macrae et al., 2008)'
_computing_publication_material  'WINGX (Farrugia, 2014) and PLATON'
_refine_special_details          
;           
Higly disordered half molecule of hexane (probably) guest solvent was idetified in the void space
Due to highly diffuse electron density and marginal quality of data, the solvent could not be
sensibly modelled . So PLATON_SQUEEZE was used to remove those electron density in the final model, 
which corresponds to 122 electrons and void volume of 473. Details of PLATON_SQUEEZE (loop) are 
provided at the end of this file and also below.
loop_
  _platon_squeeze_void_nr
  _platon_squeeze_void_average_x
  _platon_squeeze_void_average_y
  _platon_squeeze_void_average_z
  _platon_squeeze_void_volume
  _platon_squeeze_void_count_electrons
  _platon_squeeze_void_content
   1  1.000  0.500  0.000       236        61 ' '
   2  1.000  0.000  0.500       236        61 ' '
# Solvent Accessible Volume =       473
# Electrons Found in S.A.V. =       122
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1272P)²+4.7862P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11664
_refine_ls_number_parameters     622
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.3469
_refine_ls_R_factor_gt           0.1353
_refine_ls_wR_factor_ref         0.3339
_refine_ls_wR_factor_gt          0.2562
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_restrained_S_all      1.015
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.70946(9) 0.33647(3) 0.52362(15) 0.0318(4) Uani 1 1 d . . . . .
F1 F 1.0555(3) 0.38162(12) 0.9461(6) 0.0474(13) Uani 1 1 d . . . . .
F2 F 0.3361(3) 0.37078(11) 0.5862(5) 0.0410(13) Uani 1 1 d . . . . .
F3 F 0.1478(3) 0.36863(12) 0.4831(6) 0.0493(14) Uani 1 1 d . . . . .
F4 F 1.0764(4) 0.29092(11) 0.6150(6) 0.0473(14) Uani 1 1 d . . . . .
F5 F 0.3634(3) 0.28146(11) 0.2496(6) 0.0485(14) Uani 1 1 d . . . . .
F6 F 1.2653(4) 0.29109(12) 0.7196(6) 0.0561(15) Uani 1 1 d . . . . .
F7 F 1.2436(4) 0.38045(13) 1.0640(6) 0.0541(15) Uani 1 1 d . . . . .
F8 F 0.1735(4) 0.28088(13) 0.1334(6) 0.0554(15) Uani 1 1 d . . . . .
O3 O 0.7172(4) 0.32502(14) 0.2882(7) 0.0400(15) Uani 1 1 d . . . . .
N1 N 0.6031(5) 0.36696(15) 0.4584(7) 0.0291(17) Uani 1 1 d . . . . .
N2 N 0.8086(5) 0.37051(15) 0.5637(7) 0.0287(17) Uani 1 1 d . . . . .
N3 N 0.8003(5) 0.30623(16) 0.6485(8) 0.0357(18) Uani 1 1 d . . . . .
N4 N 0.6210(5) 0.30307(15) 0.5589(8) 0.0364(18) Uani 1 1 d . . . . .
N5 N 0.7222(7) 0.34294(19) 0.0458(9) 0.060(3) Uani 1 1 d . . . . .
N6 N 1.3627(5) 0.33654(19) 0.9671(9) 0.052(2) Uani 1 1 d . . . . .
N7 N 0.0549(5) 0.32434(19) 0.2326(9) 0.046(2) Uani 1 1 d . . . . .
C1 C 0.5231(6) 0.3031(2) 0.5337(9) 0.030(2) Uani 1 1 d . . . . .
C2 C 0.6147(6) 0.3987(2) 0.4027(9) 0.030(2) Uani 1 1 d . . . . .
C3 C -0.0021(7) 0.3545(3) 0.2359(12) 0.081(4) Uani 1 1 d . . . . .
H3A H -0.070124 0.350084 0.183022 0.122 Uiso 1 1 calc R U . . .
H3B H 0.004035 0.360969 0.346197 0.122 Uiso 1 1 calc R U . . .
H3C H 0.021785 0.372413 0.180578 0.122 Uiso 1 1 calc R U . . .
C4 C 0.6999(6) 0.44547(19) 0.3153(9) 0.0249(19) Uani 1 1 d . . . . .
C5 C 0.5046(6) 0.3603(2) 0.4296(9) 0.030(2) Uani 1 1 d . . . . .
C6 C 0.7955(6) 0.40114(19) 0.4918(9) 0.030(2) Uani 1 1 d . . . . .
C7 C 0.5212(6) 0.4121(2) 0.3420(9) 0.033(2) Uani 1 1 d . . . . .
H7 H 0.507155 0.433649 0.298226 0.040 Uiso 1 1 calc R U . . .
C8 C 0.7374(6) 0.47485(19) 0.3819(10) 0.031(2) Uani 1 1 d . . . . .
H8 H 0.763803 0.476207 0.493425 0.037 Uiso 1 1 calc R U . . .
C9 C 0.9076(6) 0.36569(19) 0.6298(9) 0.029(2) Uani 1 1 d . . . . .
C10 C 0.3578(6) 0.32664(19) 0.4184(9) 0.029(2) Uani 1 1 d . . . . .
C11 C 0.2986(6) 0.3481(2) 0.4729(10) 0.034(2) Uani 1 1 d . . . . .
C12 C 0.1985(6) 0.3468(2) 0.4154(10) 0.035(2) Uani 1 1 d . . . . .
C13 C 0.1530(6) 0.3246(2) 0.3003(10) 0.039(2) Uani 1 1 d . . . . .
C14 C 0.2115(7) 0.3030(2) 0.2512(10) 0.039(2) Uani 1 1 d . . . . .
C15 C 0.3104(7) 0.3037(2) 0.3088(10) 0.036(2) Uani 1 1 d . . . . .
C16 C 1.0581(6) 0.3357(2) 0.7770(9) 0.033(2) Uani 1 1 d . . . . .
C17 C 1.1061(7) 0.3587(2) 0.8864(11) 0.038(2) Uani 1 1 d . . . . .
C18 C 1.2030(7) 0.3582(2) 0.9464(10) 0.038(2) Uani 1 1 d . . . . .
C19 C 1.2637(6) 0.3362(2) 0.8958(10) 0.039(2) Uani 1 1 d . . . . .
C20 C 1.2149(7) 0.3135(2) 0.7844(11) 0.043(2) Uani 1 1 d . . . . .
C21 C 1.1163(6) 0.3130(2) 0.7281(10) 0.038(2) Uani 1 1 d . . . . .
C22 C 0.4661(6) 0.3305(2) 0.4663(10) 0.034(2) Uani 1 1 d . . . . .
C23 C 0.8971(6) 0.3081(2) 0.7233(9) 0.033(2) Uani 1 1 d . . . . .
C24 C 0.6593(6) 0.2751(2) 0.6413(10) 0.040(2) Uani 1 1 d . . . . .
C25 C 0.4539(6) 0.38890(19) 0.3564(9) 0.034(2) Uani 1 1 d . . . . .
H25 H 0.385687 0.391483 0.323349 0.041 Uiso 1 1 calc R U . . .
C26 C 0.6614(6) 0.44373(19) 0.1541(10) 0.031(2) Uani 1 1 d . . . . .
H26 H 0.636065 0.423115 0.108793 0.037 Uiso 1 1 calc R U . . .
C27 C 0.9546(6) 0.39498(19) 0.5979(9) 0.032(2) Uani 1 1 d . . . . .
H27 H 1.022308 0.398825 0.630664 0.039 Uiso 1 1 calc R U . . .
C28 C 0.8890(6) 0.4163(2) 0.5148(10) 0.039(2) Uani 1 1 d . . . . .
H28 H 0.901841 0.437538 0.477760 0.047 Uiso 1 1 calc R U . . .
C29 C 0.4993(7) 0.2722(2) 0.6051(11) 0.043(2) Uani 1 1 d . . . . .
H29 H 0.436541 0.264808 0.605584 0.052 Uiso 1 1 calc R U . . .
C30 C 0.7622(6) 0.2770(2) 0.6943(11) 0.042(2) Uani 1 1 d . . . . .
C31 C 0.6577(6) 0.4713(2) 0.0527(9) 0.033(2) Uani 1 1 d . . . . .
C32 C 0.7375(6) 0.5031(2) 0.2874(11) 0.035(2) Uani 1 1 d . . . . .
C33 C 0.7041(6) 0.41389(19) 0.4110(9) 0.030(2) Uani 1 1 d . . . . .
C34 C 0.8384(7) 0.2598(2) 0.7948(12) 0.054(3) Uani 1 1 d . . . . .
H34 H 0.834663 0.238599 0.840630 0.065 Uiso 1 1 calc R U . . .
C35 C 0.9503(6) 0.3367(2) 0.7074(9) 0.036(2) Uani 1 1 d . . . . .
C36 C 0.5831(7) 0.2565(2) 0.6695(11) 0.044(2) Uani 1 1 d . . . . .
H36 H 0.589594 0.236032 0.725289 0.053 Uiso 1 1 calc R U . . .
C37 C 0.6984(6) 0.5004(2) 0.1259(10) 0.036(2) Uani 1 1 d . . . . .
H37 H 0.699407 0.519376 0.061567 0.043 Uiso 1 1 calc R U . . .
C38 C 0.9211(6) 0.2793(2) 0.8157(11) 0.044(2) Uani 1 1 d . . . . .
H38 H 0.983312 0.274032 0.881430 0.053 Uiso 1 1 calc R U . . .
C39 C 0.6179(7) 0.4687(2) -0.1269(10) 0.040(2) Uani 1 1 d . . . . .
C40 C 0.7808(6) 0.5357(2) 0.3717(12) 0.048(3) Uani 1 1 d . . . . .
C41 C 0.7720(7) 0.5646(2) 0.2511(12) 0.057(3) Uani 1 1 d . . . . .
H41A H 0.804772 0.558481 0.169772 0.086 Uiso 1 1 calc R U . . .
H41B H 0.703629 0.568976 0.200856 0.086 Uiso 1 1 calc R U . . .
H41C H 0.802106 0.584587 0.306688 0.086 Uiso 1 1 calc R U . . .
C42 C 0.7388(8) 0.3452(3) 0.1983(12) 0.061(3) Uani 1 1 d . . . . .
H42 H 0.771404 0.364661 0.245761 0.073 Uiso 1 1 calc R U . . .
C43 C 0.7294(7) 0.5457(2) 0.4974(11) 0.051(3) Uani 1 1 d . . . . .
H43A H 0.660450 0.548967 0.447112 0.076 Uiso 1 1 calc R U . . .
H43B H 0.737497 0.528189 0.577568 0.076 Uiso 1 1 calc R U . . .
H43C H 0.757282 0.566445 0.548101 0.076 Uiso 1 1 calc R U . . .
C44 C 0.7021(7) 0.4612(3) -0.1998(10) 0.061(3) Uani 1 1 d . . . . .
H44A H 0.677676 0.459452 -0.315361 0.092 Uiso 1 1 calc R U . . .
H44B H 0.749860 0.479071 -0.173452 0.092 Uiso 1 1 calc R U . . .
H44C H 0.732419 0.440146 -0.157236 0.092 Uiso 1 1 calc R U . . .
C45 C 0.5410(7) 0.4411(2) -0.1761(11) 0.062(3) Uani 1 1 d . . . . .
H45A H 0.517599 0.440368 -0.292023 0.094 Uiso 1 1 calc R U . . .
H45B H 0.569814 0.419604 -0.137097 0.094 Uiso 1 1 calc R U . . .
H45C H 0.486773 0.445670 -0.130307 0.094 Uiso 1 1 calc R U . . .
C46 C 0.5694(8) 0.5010(2) -0.1993(12) 0.072(3) Uani 1 1 d . . . . .
H46A H 0.544861 0.498293 -0.314349 0.108 Uiso 1 1 calc R U . . .
H46B H 0.515593 0.506132 -0.153327 0.108 Uiso 1 1 calc R U . . .
H46C H 0.616552 0.519082 -0.176452 0.108 Uiso 1 1 calc R U . . .
C47 C 0.8885(6) 0.5305(2) 0.4469(12) 0.059(3) Uani 1 1 d . . . . .
H47A H 0.920323 0.524077 0.364668 0.088 Uiso 1 1 calc R U . . .
H47B H 0.917107 0.551135 0.497354 0.088 Uiso 1 1 calc R U . . .
H47C H 0.897322 0.512879 0.526820 0.088 Uiso 1 1 calc R U . . .
C48 C 0.7510(9) 0.3670(3) -0.0543(13) 0.085(4) Uani 1 1 d . . . . .
H48A H 0.730002 0.359614 -0.164991 0.128 Uiso 1 1 calc R U . . .
H48B H 0.721067 0.388418 -0.043436 0.128 Uiso 1 1 calc R U . . .
H48C H 0.821443 0.369309 -0.022864 0.128 Uiso 1 1 calc R U . . .
C49 C 0.6831(9) 0.3122(3) -0.0280(12) 0.094(4) Uani 1 1 d . . . . .
H49A H 0.674013 0.313845 -0.142949 0.141 Uiso 1 1 calc R U . . .
H49B H 0.727848 0.294064 0.014234 0.141 Uiso 1 1 calc R U . . .
H49C H 0.620705 0.307883 -0.005527 0.141 Uiso 1 1 calc R U . . .
C50 C 1.4183(7) 0.3670(2) 0.9597(11) 0.060(3) Uani 1 1 d . . . . .
H50A H 1.486344 0.363290 1.014815 0.090 Uiso 1 1 calc R U . . .
H50B H 1.412789 0.372635 0.848561 0.090 Uiso 1 1 calc R U . . .
H50C H 1.392656 0.385210 1.010817 0.090 Uiso 1 1 calc R U . . .
C51 C 1.4219(7) 0.3054(3) 0.9600(13) 0.078(4) Uani 1 1 d . . . . .
H51A H 1.489809 0.309525 1.014959 0.116 Uiso 1 1 calc R U . . .
H51B H 1.397346 0.287005 1.011550 0.116 Uiso 1 1 calc R U . . .
H51C H 1.416706 0.299726 0.848969 0.116 Uiso 1 1 calc R U . . .
C52 C -0.0013(8) 0.2954(3) 0.2402(13) 0.075(3) Uani 1 1 d . . . . .
H52A H -0.069168 0.299761 0.186105 0.113 Uiso 1 1 calc R U . . .
H52B H 0.022376 0.276863 0.188310 0.113 Uiso 1 1 calc R U . . .
H52C H 0.004326 0.289800 0.351471 0.113 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn1 N3 1.904(7) . ?
Mn1 N1 1.925(6) . ?
Mn1 N4 1.928(6) . ?
Mn1 N2 1.940(6) . ?
Mn1 O3 2.138(6) . ?
F1 C17 1.360(9) . ?
F2 C11 1.351(9) . ?
F3 C12 1.369(9) . ?
F4 C21 1.342(9) . ?
F5 C15 1.362(9) . ?
F6 C20 1.369(9) . ?
F7 C18 1.373(10) . ?
F8 C14 1.364(9) . ?
O3 C42 1.226(11) . ?
N1 C2 1.392(9) . ?
N1 C5 1.395(10) . ?
N2 C6 1.375(9) . ?
N2 C9 1.399(10) . ?
N3 C23 1.374(10) . ?
N3 C30 1.399(10) . ?
N4 C1 1.363(10) . ?
N4 C24 1.371(10) . ?
N5 C42 1.293(11) . ?
N5 C48 1.436(12) . ?
N5 C49 1.439(12) . ?
N6 C19 1.394(11) . ?
N6 C50 1.472(11) . ?
N6 C51 1.525(11) . ?
N7 C13 1.375(11) . ?
N7 C52 1.428(11) . ?
N7 C3 1.467(12) . ?
C1 C22 1.407(11) . ?
C1 C29 1.470(11) . ?
C2 C33 1.406(11) . ?
C2 C7 1.414(11) . ?
C4 C8 1.366(10) . ?
C4 C26 1.373(10) . ?
C4 C33 1.515(10) . ?
C5 C22 1.395(10) . ?
C5 C25 1.420(11) . ?
C6 C33 1.413(11) . ?
C6 C28 1.438(11) . ?
C7 C25 1.371(10) . ?
C8 C32 1.406(10) . ?
C9 C35 1.407(10) . ?
C9 C27 1.422(10) . ?
C10 C15 1.375(11) . ?
C10 C11 1.380(11) . ?
C10 C22 1.507(11) . ?
C11 C12 1.393(11) . ?
C12 C13 1.376(11) . ?
C13 C14 1.353(12) . ?
C14 C15 1.375(12) . ?
C16 C17 1.377(11) . ?
C16 C21 1.380(11) . ?
C16 C35 1.506(12) . ?
C17 C18 1.352(12) . ?
C18 C19 1.392(12) . ?
C19 C20 1.384(12) . ?
C20 C21 1.370(12) . ?
C23 C38 1.404(11) . ?
C23 C35 1.409(11) . ?
C24 C36 1.399(11) . ?
C24 C30 1.429(11) . ?
C26 C31 1.412(10) . ?
C27 C28 1.339(10) . ?
C29 C36 1.345(11) . ?
C30 C34 1.395(11) . ?
C31 C37 1.390(11) . ?
C31 C39 1.526(11) . ?
C32 C37 1.379(11) . ?
C32 C40 1.554(12) . ?
C34 C38 1.396(12) . ?
C39 C46 1.530(11) . ?
C39 C44 1.535(11) . ?
C39 C45 1.549(12) . ?
C40 C43 1.528(12) . ?
C40 C47 1.526(12) . ?
C40 C41 1.553(11) . ?

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
N3 Mn1 N1 161.4(3) . . ?
N3 Mn1 N4 80.9(3) . . ?
N1 Mn1 N4 89.4(3) . . ?
N3 Mn1 N2 89.4(3) . . ?
N1 Mn1 N2 95.1(3) . . ?
N4 Mn1 N2 161.1(3) . . ?
N3 Mn1 O3 102.3(3) . . ?
N1 Mn1 O3 95.1(2) . . ?
N4 Mn1 O3 101.8(3) . . ?
N2 Mn1 O3 96.1(2) . . ?
C42 O3 Mn1 123.9(6) . . ?
C2 N1 C5 108.7(6) . . ?
C2 N1 Mn1 122.1(5) . . ?
C5 N1 Mn1 128.2(5) . . ?
C6 N2 C9 108.4(7) . . ?
C6 N2 Mn1 123.1(6) . . ?
C9 N2 Mn1 126.4(5) . . ?
C23 N3 C30 109.4(7) . . ?
C23 N3 Mn1 133.7(5) . . ?
C30 N3 Mn1 116.3(6) . . ?
C1 N4 C24 109.8(7) . . ?
C1 N4 Mn1 131.8(6) . . ?
C24 N4 Mn1 117.9(6) . . ?
C42 N5 C48 125.0(10) . . ?
C42 N5 C49 117.9(9) . . ?
C48 N5 C49 116.6(8) . . ?
C19 N6 C50 119.3(7) . . ?
C19 N6 C51 119.1(8) . . ?
C50 N6 C51 111.7(8) . . ?
C13 N7 C52 120.8(8) . . ?
C13 N7 C3 119.8(8) . . ?
C52 N7 C3 110.5(8) . . ?
N4 C1 C22 121.9(7) . . ?
N4 C1 C29 105.9(7) . . ?
C22 C1 C29 131.8(8) . . ?
N1 C2 C33 124.9(7) . . ?
N1 C2 C7 107.1(7) . . ?
C33 C2 C7 128.0(7) . . ?
C8 C4 C26 119.3(7) . . ?
C8 C4 C33 122.6(7) . . ?
C26 C4 C33 118.0(7) . . ?
N1 C5 C22 124.5(8) . . ?
N1 C5 C25 107.5(7) . . ?
C22 C5 C25 128.0(8) . . ?
N2 C6 C33 123.5(7) . . ?
N2 C6 C28 107.9(7) . . ?
C33 C6 C28 128.6(7) . . ?
C25 C7 C2 109.1(7) . . ?
C4 C8 C32 120.9(8) . . ?
N2 C9 C35 125.5(7) . . ?
N2 C9 C27 106.6(7) . . ?
C35 C9 C27 127.8(8) . . ?
C15 C10 C11 115.1(8) . . ?
C15 C10 C22 123.3(8) . . ?
C11 C10 C22 121.5(7) . . ?
F2 C11 C10 120.9(8) . . ?
F2 C11 C12 117.6(8) . . ?
C10 C11 C12 121.4(8) . . ?
F3 C12 C13 121.9(8) . . ?
F3 C12 C11 115.7(8) . . ?
C13 C12 C11 122.3(8) . . ?
C14 C13 N7 120.5(8) . . ?
C14 C13 C12 115.7(8) . . ?
N7 C13 C12 123.7(9) . . ?
C13 C14 F8 120.0(8) . . ?
C13 C14 C15 122.5(8) . . ?
F8 C14 C15 117.3(8) . . ?
F5 C15 C14 118.2(8) . . ?
F5 C15 C10 118.8(8) . . ?
C14 C15 C10 122.9(8) . . ?
C17 C16 C21 115.3(8) . . ?
C17 C16 C35 122.4(8) . . ?
C21 C16 C35 122.2(8) . . ?
C18 C17 F1 117.3(8) . . ?
C18 C17 C16 122.4(9) . . ?
F1 C17 C16 120.2(8) . . ?
C17 C18 F7 118.2(8) . . ?
C17 C18 C19 123.4(9) . . ?
F7 C18 C19 118.4(8) . . ?
C20 C19 C18 113.7(8) . . ?
C20 C19 N6 126.1(9) . . ?
C18 C19 N6 120.0(9) . . ?
F6 C20 C21 116.7(9) . . ?
F6 C20 C19 120.2(9) . . ?
C21 C20 C19 123.1(9) . . ?
F4 C21 C20 118.4(8) . . ?
F4 C21 C16 119.5(8) . . ?
C20 C21 C16 122.0(9) . . ?
C5 C22 C1 123.5(8) . . ?
C5 C22 C10 117.7(8) . . ?
C1 C22 C10 118.6(7) . . ?
N3 C23 C38 107.0(7) . . ?
N3 C23 C35 120.3(7) . . ?
C38 C23 C35 132.5(8) . . ?
N4 C24 C36 108.1(8) . . ?
N4 C24 C30 111.3(7) . . ?
C36 C24 C30 139.4(8) . . ?
C7 C25 C5 107.7(8) . . ?
C4 C26 C31 122.8(8) . . ?
C28 C27 C9 109.7(8) . . ?
C27 C28 C6 107.5(7) . . ?
C36 C29 C1 107.2(8) . . ?
C34 C30 N3 107.4(8) . . ?
C34 C30 C24 138.6(9) . . ?
N3 C30 C24 113.5(7) . . ?
C37 C31 C26 115.7(7) . . ?
C37 C31 C39 121.9(7) . . ?
C26 C31 C39 122.3(8) . . ?
C37 C32 C8 118.3(8) . . ?
C37 C32 C40 123.8(8) . . ?
C8 C32 C40 117.9(8) . . ?
C2 C33 C6 125.5(7) . . ?
C2 C33 C4 115.7(7) . . ?
C6 C33 C4 118.7(7) . . ?
C30 C34 C38 107.5(8) . . ?
C9 C35 C23 123.2(8) . . ?
C9 C35 C16 119.2(7) . . ?
C23 C35 C16 117.6(7) . . ?
C29 C36 C24 109.0(8) . . ?
C32 C37 C31 123.1(7) . . ?
C34 C38 C23 108.6(8) . . ?
C31 C39 C46 112.0(7) . . ?
C31 C39 C44 108.4(7) . . ?
C46 C39 C44 108.6(7) . . ?
C31 C39 C45 112.4(7) . . ?
C46 C39 C45 106.4(8) . . ?
C44 C39 C45 108.8(8) . . ?
C43 C40 C47 110.6(8) . . ?
C43 C40 C41 108.6(7) . . ?
C47 C40 C41 106.8(7) . . ?
C43 C40 C32 110.8(7) . . ?
C47 C40 C32 108.8(7) . . ?
C41 C40 C32 111.2(8) . . ?
O3 C42 N5 127.1(10) . . ?

_refine_diff_density_max         0.423
_refine_diff_density_min         -0.612
_refine_diff_density_rms         0.099



####################################################################### 
# 
# 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_JRMNCPC
_database_code_depnum_ccdc_archive 'CCDC 1542168'
loop_
_audit_author_name
_audit_author_address
'Jyoti Rai'
;iiser bhopal
India
;
_audit_update_record             
;
2019-03-25 deposited with the CCDC.	2019-04-02 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_RINTA01_JRMNCPC             
;
PROBLEM: The value of Rint is greater than 0.18
RESPONSE: Lack of good crystal quality 
for this class of compounds. Weakly diffracting crystals.
;
_vrf_PLAT026_JRMNCPC             
;
PROBLEM: Ratio Observed / Unique Reflections (too) Low ..        22% Check 
RESPONSE: Crystals were relatively small and weakly diffracting, 
hence not all high angle reflections were observed. Few junk reflections were
also removed using R-LATT.
;
_vrf_PLAT029_JRMNCPC             
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.825 Why?  
RESPONSE: Few scans were removed during integration due to very low
intensity of diffraction patterns beyond certain resolution limit.

;
_vrf_PLAT084_JRMNCPC             
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.53 Report
RESPONSE: Lack of good crystal quality 
for this class of compounds. Weakly diffracting crystals. Only core atoms of
the macrocycles were treated anisotropically.
;
_vrf_PLAT201_JRMNCPC             
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) .......         82 Report
RESPONSE: Lack of data quality for challenging sample. Only core atoms of
the macrocycles were treated anisotropically. 
;
_vrf_PLAT020_JRMNCPC             
;
PROBLEM: The Value of Rint is Greater Than 0.12 .........      0.199 Report
RESPONSE: Lack of good crystal quality 
for this class of compounds. Weakly diffracting crystals.
;
_vrf_PLAT082_JRMNCPC             
;
PROBLEM: High R1 Value ..................................       0.19 Report
RESPONSE: Lack of good crystal quality 
for this class of compounds. Weakly diffracting crystals.
;
_vrf_PLAT220_JRMNCPC             
;
PROBLEM: Non-Solvent  Resd 1  C   Ueq(max)/Ueq(min) Range       10.0 Ratio 
RESPONSE: Unresolvable disorder due to limited resolution of crystals data. 
;
_vrf_PLAT242_JRMNCPC             
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of        C22 Check 
RESPONSE: This is due to the substantial disorder and could not be resolved 
because of low data quality.
;
_vrf_PLAT315_JRMNCPC             
;
PROBLEM: Singly Bonded Carbon Detected (H-atoms Missing).        C28 Check 
RESPONSE: Few atoms were refined isotropically and hence hydrogen can not
be fixed.
;
_vrf_PLAT341_JRMNCPC             
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.03366 Ang.  
RESPONSE: Limited data quality for challenging crystals.
;
_vrf_PLAT369_JRMNCPC             
;
PROBLEM: Long   C(sp2)-C(sp2) Bond  C1       - C21      .       1.62 Ang.  
RESPONSE: A consequence of high thermal disorder.
;
_vrf_PLAT911_JRMNCPC             
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.595       4100 Report
RESPONSE: Incomplete coverage of diffraction pattern for all scans and some
data rejected because of poor intensity during integration and scaling.
Some reflections can be blocked by the beam stop.
;
_vrf_PLAT934_JRMNCPC             
;
PROBLEM: Number of (Iobs-Icalc)/SigmaW > 10 Outliers ....          6 Check 
RESPONSE: A consequence of weak crystallinity of the sample. Different weighting
scheme of SHELX and PLATON also can lead to some differences.
;
_vrf_PLAT973_JRMNCPC             
;
PROBLEM: Check Calcd Positive Resid. Density on       Mn1       1.60 eA-3  
RESPONSE: There is no chemically sensible species corresponding to this residual 
density peak. It can be consequence of thermal restraints in the refinement.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C116 H24 Cl F20 Mn3 N14 O2 [+ Solvent]'
_chemical_formula_sum            'C116 H24 Cl F20 Mn3 N14 O2 [+ Solvent]'
_chemical_formula_weight         2225.76

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'
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'
N N 0.0061 0.0033 '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'
O O 0.0106 0.0060 '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'

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

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

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

_cell_length_a                   15.367(3)
_cell_length_b                   21.799(5)
_cell_length_c                   22.853(5)
_cell_angle_alpha                115.178(15)
_cell_angle_beta                 98.215(15)
_cell_angle_gamma                99.367(15)
_cell_volume                     6640(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    2729
_cell_measurement_theta_min      2.17
_cell_measurement_theta_max      19.43

_exptl_crystal_description       plate
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.113
_exptl_crystal_F_000             2212
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    0.375
_shelx_estimated_absorpt_T_min   0.915
_shelx_estimated_absorpt_T_max   0.978
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4682
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_process_details   SADABS-2014/4
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            45878
_diffrn_reflns_av_unetI/netI     0.6015
_diffrn_reflns_av_R_equivalents  0.1991
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.014
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.825
_diffrn_measured_fraction_theta_full 0.825
_diffrn_reflns_Laue_measured_fraction_max 0.825
_diffrn_reflns_Laue_measured_fraction_full 0.825
_diffrn_reflns_point_group_measured_fraction_max 0.825
_diffrn_reflns_point_group_measured_fraction_full 0.825
_reflns_number_total             19304
_reflns_number_gt                4165
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    
'PLATON(Spek, 2009) and Mercury (Macrae et al., 2008)'
_computing_publication_material  'WINGX (Farrugia, 2014) and PLATON'
_refine_special_details          
;
All atoms in three macrocyclic cores and axial chloro ligand attached to central metal atom were
refined anisotropically. Rest of the atoms (all phenyl rings and DMF molecules) were refined 
isotropically because of limited data qulaity. Geomteric and thermal restraints were used in 
the refinement. Biso (Uij) of one metal atom was constrained for a better structural model. 
Three pentafluoro phenyl rings were constrained to take a standard geometry in the refinement.
Highly disordered crystallization solvents (probably penatane and DCM) were found in voids and 
could not be modelled properly beacuse of poorly diffracting crystal. Hence such electron 
densities were rejected in final model using PLATON_SQUEEZE. Detalis of the PLATON_SQUEEZE (loop)
are supplied below and at end of the cif.
loop_
  _platon_squeeze_void_nr
  _platon_squeeze_void_average_x
  _platon_squeeze_void_average_y
  _platon_squeeze_void_average_z
  _platon_squeeze_void_volume
  _platon_squeeze_void_count_electrons
  _platon_squeeze_void_content
   1 -0.380 -0.500 -0.500      2172       683 ' '
   2  0.064  0.285  0.056        33         4 ' '
   3  0.136  0.271  0.673        21         4 ' '
   4  0.864  0.729  0.327        21         4 ' '
   5  0.936  0.715  0.944        33         4 ' '
# Solvent Accessible Volume =    2349.1
# Electrons Found in S.A.V. =     698.0
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         19304
_refine_ls_number_parameters     934
_refine_ls_number_restraints     1584
_refine_ls_R_factor_all          0.4196
_refine_ls_R_factor_gt           0.1928
_refine_ls_wR_factor_ref         0.5346
_refine_ls_wR_factor_gt          0.4630
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_restrained_S_all      1.062
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.4170(2) 0.74117(17) 0.63750(16) 0.0533(9) Uani 1 1 d . U . . .
Mn2 Mn 0.6755(2) 0.83505(18) 0.39158(18) 0.0645(11) Uani 1 1 d . U . . .
Mn3 Mn 0.2191(2) 0.83867(19) 0.96567(17) 0.0694(11) Uani 1 1 d . U . . .
F1 F 0.2766(11) 1.1183(8) 1.0695(7) 0.140(6) Uiso 1 1 d D U . . .
F2 F 0.2700(13) 1.2409(8) 1.0742(8) 0.176(7) Uiso 1 1 d D U . . .
F3 F 0.1768(17) 1.2477(10) 0.9617(12) 0.218(9) Uiso 1 1 d D U . . .
F4 F 0.0882(10) 1.1196(7) 0.8511(7) 0.120(5) Uiso 1 1 d D U . . .
F5 F 0.0941(9) 0.9980(6) 0.8514(6) 0.097(4) Uiso 1 1 d D U . . .
F6 F 0.0371(14) 0.5625(11) 0.8799(9) 0.190(8) Uiso 1 1 d D U . . .
F7 F -0.0007(15) 0.4480(12) 0.8900(11) 0.248(11) Uiso 1 1 d D U . . .
F8 F 0.106(2) 0.4265(11) 0.9833(16) 0.292(13) Uiso 1 1 d D U . . .
F9 F 0.2412(19) 0.5414(14) 1.0839(11) 0.266(12) Uiso 1 1 d D U . . .
F10 F 0.2764(14) 0.6641(10) 1.0766(10) 0.197(8) Uiso 1 1 d D U . . .
F11 F 0.7969(11) 1.1127(7) 0.5310(8) 0.119(5) Uiso 1 1 d D U . . .
F12 F 0.8912(11) 1.2386(9) 0.6307(8) 0.132(6) Uiso 1 1 d D U . . .
F13 F 0.9928(18) 1.2464(13) 0.7473(13) 0.227(10) Uiso 1 1 d D U . . .
F14 F 0.9982(11) 1.1236(8) 0.7501(8) 0.120(5) Uiso 1 1 d D U . . .
F15 F 0.9111(9) 0.9979(7) 0.6472(6) 0.086(4) Uiso 1 1 d D U . . .
Cl1 Cl 0.4552(4) 0.8650(3) 0.6908(3) 0.0680(18) Uani 1 1 d . U . . .
O2 O 0.5750(10) 0.8885(8) 0.3698(8) 0.076(5) Uiso 1 1 d . U . . .
O3 O 0.3575(11) 0.8892(9) 1.0321(8) 0.092(5) Uiso 1 1 d . U . . .
N1 N 0.3715(10) 0.7299(8) 0.5497(8) 0.0523(15) Uani 1 1 d . U . . .
N2 N 0.5361(11) 0.7273(9) 0.6151(9) 0.057(4) Uani 1 1 d . U . . .
N3 N 0.4570(10) 0.7277(8) 0.7146(8) 0.0537(15) Uani 1 1 d . U . . .
N4 N 0.2879(10) 0.7273(8) 0.6474(8) 0.050(3) Uani 1 1 d . U . . .
N5 N 0.5974(11) 0.7445(9) 0.3652(9) 0.061(2) Uani 1 1 d . U . . .
N6 N 0.7043(11) 0.7979(10) 0.3067(10) 0.066(3) Uani 1 1 d . U . . .
N7 N 0.7827(11) 0.9075(10) 0.4114(9) 0.065(3) Uani 1 1 d . U . . .
N8 N 0.6820(11) 0.8702(9) 0.4835(9) 0.062(2) Uani 1 1 d . U . . .
N9 N 0.2384(11) 0.7520(10) 0.9150(8) 0.064(2) Uani 1 1 d . U . . .
N10 N 0.1649(12) 0.7987(11) 1.0192(9) 0.077(2) Uani 1 1 d . U . . .
N12 N 0.2381(11) 0.8758(10) 0.9042(8) 0.064(2) Uani 1 1 d . U . . .
N13 N 0.5502(18) 0.9957(13) 0.4048(13) 0.141(9) Uiso 1 1 d D U . . .
N14 N 0.455(2) 0.9899(17) 1.0984(16) 0.210(13) Uiso 1 1 d D U . . .
C1 C 0.2081(13) 0.7001(10) 0.5401(11) 0.051(5) Uani 1 1 d . U . . .
C2 C 0.2088(14) 0.7057(10) 0.5987(11) 0.049(3) Uani 1 1 d . U . . .
C3 C 0.1379(14) 0.7016(10) 0.6305(11) 0.050(3) Uani 1 1 d . U . . .
H3 H 0.075553 0.687102 0.608176 0.060 Uiso 1 1 calc R U . . .
C4 C 0.1662(13) 0.7200(10) 0.6948(11) 0.050(3) Uani 1 1 d . U . . .
H4 H 0.129503 0.721072 0.725157 0.059 Uiso 1 1 calc R U . . .
C5 C 0.2673(14) 0.7387(10) 0.7096(11) 0.048(3) Uani 1 1 d . U . . .
C6 C 0.3253(14) 0.7514(11) 0.7633(11) 0.058(3) Uani 1 1 d . U . . .
C7 C 0.4167(13) 0.7420(10) 0.7699(11) 0.053(2) Uani 1 1 d . U . . .
C8 C 0.4723(13) 0.7443(10) 0.8239(11) 0.054(3) Uani 1 1 d . U . . .
H8 H 0.457853 0.754013 0.865441 0.065 Uiso 1 1 calc R U . . .
C9 C 0.5510(13) 0.7308(10) 0.8083(10) 0.054(3) Uani 1 1 d . U . . .
H9 H 0.602366 0.729395 0.835903 0.065 Uiso 1 1 calc R U . . .
C10 C 0.5384(14) 0.7182(11) 0.7371(11) 0.053(2) Uani 1 1 d . U . . .
C11 C 0.6041(13) 0.7027(9) 0.7022(10) 0.041(4) Uani 1 1 d . U . . .
C12 C 0.6008(14) 0.7102(9) 0.6479(11) 0.041(4) Uani 1 1 d . U . . .
C13 C 0.6763(14) 0.7058(9) 0.6100(10) 0.046(5) Uani 1 1 d . U . . .
H13 H 0.732661 0.696061 0.621089 0.055 Uiso 1 1 calc R U . . .
C14 C 0.6496(13) 0.7176(10) 0.5601(11) 0.048(5) Uani 1 1 d . U . . .
H14 H 0.681758 0.715273 0.526982 0.058 Uiso 1 1 calc R U . . .
C15 C 0.5633(14) 0.7347(11) 0.5633(11) 0.058(5) Uani 1 1 d . U . . .
C16 C 0.5155(14) 0.7516(10) 0.5190(11) 0.048(4) Uani 1 1 d . U . . .
C17 C 0.4216(13) 0.7440(10) 0.5081(10) 0.049(2) Uani 1 1 d . U . . .
C18 C 0.3667(13) 0.7470(10) 0.4565(10) 0.051(3) Uani 1 1 d . U . . .
H18 H 0.387243 0.759685 0.424906 0.062 Uiso 1 1 calc R U . . .
C19 C 0.2777(13) 0.7287(10) 0.4581(10) 0.052(3) Uani 1 1 d . U . . .
H19 H 0.226097 0.727158 0.428652 0.062 Uiso 1 1 calc R U . . .
C20 C 0.2769(13) 0.7126(10) 0.5119(10) 0.052(2) Uani 1 1 d . U . . .
C21 C 0.1097(15) 0.6875(11) 0.4942(11) 0.057(6) Uiso 1 1 d . U . . .
C22 C 0.0569(10) 0.7324(7) 0.5120(7) 0.002(4) Uiso 1 1 d . U . . .
C23 C -0.0298(15) 0.7113(11) 0.4707(11) 0.064(6) Uiso 1 1 d D U . . .
C24 C -0.0516(14) 0.6558(11) 0.4113(10) 0.053(6) Uiso 1 1 d . U . . .
C25 C -0.0015(19) 0.6109(13) 0.3890(12) 0.089(8) Uiso 1 1 d D U . . .
C26 C 0.0888(18) 0.6233(13) 0.4313(13) 0.083(8) Uiso 1 1 d . U . . .
C27 C -0.021(2) 0.5502(14) 0.3180(13) 0.132(11) Uiso 1 1 d D U . . .
C28 C -0.103(2) 0.5514(15) 0.2687(15) 0.134(11) Uiso 1 1 d D U . . .
C29 C 0.051(3) 0.573(2) 0.281(2) 0.238(19) Uiso 1 1 d D U . . .
C30 C -0.015(3) 0.4805(18) 0.3207(19) 0.187(15) Uiso 1 1 d D U . . .
C31 C -0.0950(14) 0.7583(11) 0.4945(10) 0.081(7) Uiso 1 1 d D U . . .
C32 C -0.049(2) 0.8342(13) 0.5045(15) 0.130(11) Uiso 1 1 d D U . . .
C33 C -0.1928(15) 0.7289(12) 0.4460(11) 0.091(8) Uiso 1 1 d D U . . .
C34 C -0.1075(17) 0.7718(12) 0.5671(11) 0.087(8) Uiso 1 1 d D U . . .
C35 C 0.6885(16) 0.6879(11) 0.7344(10) 0.059(6) Uiso 1 1 d . U . . .
C36 C 0.7709(13) 0.7375(9) 0.7560(9) 0.034(5) Uiso 1 1 d . U . . .
C37 C 0.8443(15) 0.7175(11) 0.7803(11) 0.070(7) Uiso 1 1 d D U . . .
C38 C 0.8353(16) 0.6606(12) 0.7938(11) 0.064(7) Uiso 1 1 d . U . . .
C39 C 0.7509(19) 0.6122(12) 0.7715(13) 0.090(8) Uiso 1 1 d D U . . .
C40 C 0.6674(16) 0.6270(11) 0.7443(11) 0.063(6) Uiso 1 1 d . U . . .
C41 C 0.9408(15) 0.7629(11) 0.7990(11) 0.094(8) Uiso 1 1 d D U . . .
C42 C 0.957(2) 0.7798(16) 0.7391(14) 0.139(11) Uiso 1 1 d D U . . .
C43 C 1.0204(15) 0.7316(11) 0.8184(11) 0.077(7) Uiso 1 1 d D U . . .
C44 C 0.947(2) 0.8384(12) 0.8542(13) 0.111(9) Uiso 1 1 d D U . . .
C45 C 0.7279(16) 0.5431(12) 0.7759(11) 0.093(8) Uiso 1 1 d D U . . .
C46 C 0.8177(19) 0.5417(15) 0.8185(14) 0.130(11) Uiso 1 1 d D U . . .
C47 C 0.6630(19) 0.5540(14) 0.8256(13) 0.113(10) Uiso 1 1 d D U . . .
C48 C 0.694(2) 0.4766(14) 0.7047(13) 0.145(12) Uiso 1 1 d D U . . .
C49 C 0.1886(14) 0.9873(10) 0.9566(11) 0.072(5) Uani 1 1 d D U . . .
C50 C 0.1537(11) 0.9728(9) 1.0034(7) 0.080(5) Uani 1 1 d G U . . .
C02C C 0.1077(11) 1.0073(7) 1.0527(8) 0.082(6) Uani 1 1 d G U . . .
H02C H 0.092644 1.050583 1.062204 0.099 Uiso 1 1 calc R U . . .
C51 C 0.0880(11) 0.9656(9) 1.0852(7) 0.090(6) Uani 1 1 d G U . . .
H51 H 0.057462 0.976231 1.120324 0.107 Uiso 1 1 calc R U . . .
C52 C 0.1219(12) 0.9054(8) 1.0560(8) 0.080(5) Uani 1 1 d G U . . .
N11 N 0.1625(9) 0.9098(8) 1.0054(7) 0.069(4) Uani 1 1 d G U . . .
C53 C 0.1238(16) 0.8457(13) 1.0637(12) 0.080(3) Uani 1 1 d . U . . .
C54 C 0.0873(15) 0.8083(13) 1.0961(12) 0.084(3) Uani 1 1 d . U . . .
H54 H 0.056316 0.824548 1.130706 0.101 Uiso 1 1 calc R U . . .
C55 C 0.1052(15) 0.7455(13) 1.0680(11) 0.082(3) Uani 1 1 d . U . . .
H55 H 0.090692 0.710612 1.081982 0.099 Uiso 1 1 calc R U . . .
C56 C 0.1463(16) 0.7372(14) 1.0177(12) 0.078(3) Uani 1 1 d . U . . .
C57 C 0.1835(16) 0.6836(11) 0.9736(12) 0.082(6) Uani 1 1 d D U . . .
C58 C 0.2127(14) 0.6885(13) 0.9172(11) 0.065(3) Uani 1 1 d . U . . .
C59 C 0.2464(13) 0.6393(12) 0.8743(10) 0.063(3) Uani 1 1 d . U . . .
H59 H 0.251898 0.596689 0.874727 0.076 Uiso 1 1 calc R U . . .
C60 C 0.2704(13) 0.6605(12) 0.8317(11) 0.064(3) Uani 1 1 d . U . . .
H60 H 0.288057 0.633483 0.792272 0.077 Uiso 1 1 calc R U . . .
C61 C 0.2648(13) 0.7335(12) 0.8562(11) 0.061(2) Uani 1 1 d . U . . .
C62 C 0.2896(13) 0.7775(13) 0.8259(11) 0.060(2) Uani 1 1 d . U . . .
C63 C 0.2752(14) 0.8389(13) 0.8500(11) 0.061(3) Uani 1 1 d . U . . .
C64 C 0.2910(13) 0.8894(12) 0.8249(11) 0.063(3) Uani 1 1 d . U . . .
H64 H 0.315222 0.881975 0.787092 0.076 Uiso 1 1 calc R U . . .
C65 C 0.2666(13) 0.9495(12) 0.8624(10) 0.063(3) Uani 1 1 d . U . . .
H65 H 0.273770 0.989716 0.855323 0.076 Uiso 1 1 calc R U . . .
C66 C 0.2317(14) 0.9432(13) 0.9096(11) 0.065(3) Uani 1 1 d . U . . .
C67 C 0.1861(11) 1.0574(7) 0.9608(9) 0.076(7) Uiso 1 1 d DG U . . .
C68 C 0.2315(10) 1.1198(11) 1.0168(7) 0.084(8) Uiso 1 1 d DG U . . .
C69 C 0.2271(12) 1.1834(8) 1.0177(7) 0.134(11) Uiso 1 1 d DG U . . .
C70 C 0.1771(13) 1.1845(7) 0.9626(10) 0.136(11) Uiso 1 1 d DG U . . .
C71 C 0.1316(10) 1.1221(10) 0.9066(7) 0.069(7) Uiso 1 1 d DG U . . .
C72 C 0.1361(10) 1.0585(7) 0.9057(7) 0.071(7) Uiso 1 1 d DG U . . .
C73 C 0.1589(17) 0.6143(9) 0.9755(13) 0.099(8) Uiso 1 1 d DG U . . .
C74 C 0.0892(14) 0.5573(15) 0.9294(9) 0.112(9) Uiso 1 1 d DG U . . .
C75 C 0.0734(14) 0.4954(10) 0.9347(12) 0.157(12) Uiso 1 1 d DG U . . .
C77 C 0.127(2) 0.4906(11) 0.9861(16) 0.180(13) Uiso 1 1 d DG U . . .
C78 C 0.1972(18) 0.5477(18) 1.0321(11) 0.216(16) Uiso 1 1 d DG U . . .
C76 C 0.2129(13) 0.6095(13) 1.0268(10) 0.154(12) Uiso 1 1 d DG U . . .
C79 C 0.8042(14) 0.9823(11) 0.5282(11) 0.057(5) Uani 1 1 d D U . . .
C80 C 0.8234(13) 0.9734(12) 0.4713(11) 0.053(5) Uani 1 1 d . U . . .
C81 C 0.8968(15) 0.9999(12) 0.4472(13) 0.071(6) Uani 1 1 d . U . . .
H81 H 0.946051 1.039106 0.475673 0.085 Uiso 1 1 calc R U . . .
C82 C 0.8889(15) 0.9666(13) 0.3857(13) 0.080(7) Uani 1 1 d . U . . .
H82 H 0.924329 0.981163 0.360955 0.096 Uiso 1 1 calc R U . . .
C83 C 0.8180(15) 0.9028(14) 0.3581(13) 0.072(6) Uani 1 1 d . U . . .
C84 C 0.7776(15) 0.8430(13) 0.2991(13) 0.062(5) Uani 1 1 d . U . . .
C85 C 0.7777(17) 0.8089(13) 0.2346(13) 0.092(8) Uani 1 1 d . U . . .
H85 H 0.813614 0.828638 0.213324 0.111 Uiso 1 1 calc R U . . .
C86 C 0.7147(19) 0.7350(14) 0.1982(14) 0.112(9) Uani 1 1 d . U . . .
H86 H 0.704859 0.699091 0.153939 0.135 Uiso 1 1 calc R U . . .
C87 C 0.6755(18) 0.7369(14) 0.2515(13) 0.087(7) Uani 1 1 d . U . . .
C88 C 0.6049(16) 0.6810(11) 0.2498(10) 0.085(7) Uani 1 1 d D U . . .
C89 C 0.5781(14) 0.6834(12) 0.3039(12) 0.061(3) Uani 1 1 d . U . . .
C90 C 0.5125(14) 0.6292(12) 0.3083(11) 0.063(3) Uani 1 1 d . U . . .
H90 H 0.479327 0.584786 0.273234 0.076 Uiso 1 1 calc R U . . .
C91 C 0.5096(13) 0.6576(12) 0.3766(11) 0.061(3) Uani 1 1 d . U . . .
H91 H 0.481701 0.632450 0.397006 0.074 Uiso 1 1 calc R U . . .
C92 C 0.5567(14) 0.7322(12) 0.4102(12) 0.060(3) Uani 1 1 d . U . . .
C93 C 0.5715(14) 0.7756(12) 0.4779(12) 0.062(5) Uani 1 1 d . U . . .
C94 C 0.6260(14) 0.8448(13) 0.5149(12) 0.061(3) Uani 1 1 d . U . . .
C95 C 0.6403(14) 0.8930(11) 0.5808(12) 0.061(3) Uani 1 1 d . U . . .
H95 H 0.607504 0.888098 0.611422 0.074 Uiso 1 1 calc R U . . .
C96 C 0.7048(14) 0.9452(12) 0.5939(12) 0.063(3) Uani 1 1 d . U . . .
H96 H 0.729534 0.983743 0.636908 0.076 Uiso 1 1 calc R U . . .
C97 C 0.7343(14) 0.9387(12) 0.5373(12) 0.062(3) Uani 1 1 d . U . . .
C98 C 0.8526(15) 1.0531(11) 0.5856(11) 0.064(6) Uiso 1 1 d D U . . .
C99 C 0.8492(15) 1.1219(13) 0.5885(11) 0.072(7) Uiso 1 1 d D U . . .
C100 C 0.893(2) 1.1796(13) 0.6352(16) 0.100(9) Uiso 1 1 d D U . . .
C101 C 0.9512(19) 1.1840(14) 0.6915(14) 0.104(9) Uiso 1 1 d D U . . .
C102 C 0.9459(15) 1.1223(13) 0.6958(11) 0.075(7) Uiso 1 1 d D U . . .
C103 C 0.8991(16) 1.0562(10) 0.6446(12) 0.065(7) Uiso 1 1 d D U . . .
C104 C 0.5777(9) 0.6151(5) 0.1850(5) 0.064(6) Uiso 1 1 d DG U . . .
C105 C 0.6389(8) 0.5734(6) 0.1669(6) 0.184(14) Uiso 1 1 d G U . . .
C106 C 0.6150(9) 0.5076(6) 0.1116(6) 0.224(16) Uiso 1 1 d G U . . .
C107 C 0.5268(9) 0.4817(6) 0.0721(6) 0.231(17) Uiso 1 1 d G U . . .
C108 C 0.4638(8) 0.5218(6) 0.0883(6) 0.209(16) Uiso 1 1 d G U . . .
C109 C 0.4900(9) 0.5873(6) 0.1440(6) 0.176(13) Uiso 1 1 d G U . . .
F16 F 0.7250(9) 0.5968(8) 0.2040(7) 0.262(12) Uiso 1 1 d G U . . .
F17 F 0.6761(11) 0.4694(8) 0.0963(8) 0.307(14) Uiso 1 1 d G U . . .
F18 F 0.5027(12) 0.4186(6) 0.0187(7) 0.338(16) Uiso 1 1 d G U . . .
F19 F 0.3787(9) 0.4972(8) 0.0505(7) 0.273(12) Uiso 1 1 d G U . . .
F20 F 0.4273(10) 0.6247(7) 0.1582(8) 0.249(11) Uiso 1 1 d G U . . .
C110 C 0.380(2) 0.951(2) 1.0400(17) 0.151(12) Uiso 1 1 d D U . . .
C111 C 0.499(3) 0.9641(17) 1.1504(18) 0.167(14) Uiso 1 1 d D U . . .
C112 C 0.477(3) 1.072(2) 1.118(2) 0.222(18) Uiso 1 1 d D U . . .
C113 C 0.595(2) 0.9470(19) 0.4157(18) 0.138(11) Uiso 1 1 d D U . . .
C114 C 0.475(3) 0.9690(18) 0.3359(17) 0.193(16) Uiso 1 1 d D U . . .
C115 C 0.563(3) 1.0747(17) 0.4635(17) 0.194(16) Uiso 1 1 d D U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn1 N1 1.924(16) . ?
Mn1 N3 1.939(17) . ?
Mn1 N2 2.004(16) . ?
Mn1 N4 2.018(15) . ?
Mn1 Cl1 2.366(7) . ?
Mn2 N8 1.886(17) . ?
Mn2 N6 1.908(18) . ?
Mn2 N5 1.926(18) . ?
Mn2 N7 1.934(18) . ?
Mn2 O2 2.202(15) . ?
Mn3 N9 1.849(18) . ?
Mn3 N11 1.859(12) . ?
Mn3 N12 1.929(18) . ?
Mn3 N10 1.979(19) . ?
Mn3 O3 2.222(18) . ?
F1 C68 1.317(12) . ?
F2 C69 1.335(13) . ?
F3 C70 1.387(13) . ?
F4 C71 1.322(12) . ?
F5 C72 1.340(11) . ?
F6 C74 1.347(13) . ?
F7 C75 1.341(14) . ?
F8 C77 1.355(14) . ?
F9 C78 1.347(14) . ?
F10 C76 1.347(14) . ?
F11 C99 1.353(14) . ?
F12 C100 1.337(14) . ?
F13 C101 1.377(14) . ?
F14 C102 1.367(14) . ?
F15 C103 1.339(13) . ?
O2 C113 1.21(3) . ?
O3 C110 1.26(3) . ?
N1 C17 1.40(2) . ?
N1 C20 1.48(2) . ?
N2 C12 1.35(2) . ?
N2 C15 1.37(2) . ?
N3 C10 1.36(2) . ?
N3 C7 1.42(2) . ?
N4 C2 1.38(2) . ?
N4 C5 1.43(2) . ?
N5 C92 1.37(2) . ?
N5 C89 1.41(2) . ?
N6 C87 1.33(3) . ?
N6 C84 1.45(2) . ?
N7 C83 1.37(2) . ?
N7 C80 1.45(2) . ?
N8 C94 1.39(2) . ?
N8 C97 1.47(2) . ?
N9 C61 1.37(2) . ?
N9 C58 1.40(2) . ?
N10 C56 1.31(3) . ?
N10 C53 1.41(2) . ?
N12 C63 1.42(2) . ?
N12 C66 1.44(2) . ?
N13 C113 1.44(3) . ?
N13 C114 1.62(2) . ?
N13 C115 1.63(2) . ?
N14 C110 1.45(3) . ?
N14 C112 1.62(2) . ?
N14 C111 1.63(2) . ?
C1 C2 1.29(2) . ?
C1 C20 1.36(2) . ?
C1 C21 1.62(3) . ?
C2 C3 1.40(2) . ?
C3 C4 1.33(2) . ?
C4 C5 1.49(2) . ?
C5 C6 1.30(3) . ?
C6 C7 1.45(3) . ?
C6 C62 1.52(3) . ?
C7 C8 1.37(2) . ?
C8 C9 1.35(2) . ?
C9 C10 1.51(3) . ?
C10 C11 1.37(2) . ?
C11 C12 1.32(2) . ?
C11 C35 1.55(3) . ?
C12 C13 1.54(2) . ?
C13 C14 1.30(2) . ?
C14 C15 1.44(2) . ?
C15 C16 1.38(2) . ?
C16 C17 1.40(2) . ?
C16 C93 1.55(3) . ?
C17 C18 1.38(2) . ?
C18 C19 1.37(2) . ?
C19 C20 1.42(2) . ?
C21 C22 1.34(2) . ?
C21 C26 1.46(3) . ?
C22 C23 1.40(3) . ?
C23 C24 1.33(2) . ?
C23 C31 1.539(18) . ?
C24 C25 1.32(3) . ?
C25 C26 1.49(3) . ?
C25 C27 1.545(19) . ?
C27 C30 1.563(16) . ?
C27 C28 1.582(16) . ?
C27 C29 1.606(17) . ?
C31 C33 1.583(16) . ?
C31 C32 1.596(16) . ?
C31 C34 1.603(15) . ?
C35 C36 1.39(2) . ?
C35 C40 1.43(3) . ?
C36 C37 1.40(2) . ?
C37 C38 1.39(3) . ?
C37 C41 1.530(19) . ?
C38 C39 1.40(3) . ?
C39 C40 1.49(3) . ?
C39 C45 1.538(19) . ?
C41 C44 1.566(16) . ?
C41 C43 1.591(15) . ?
C41 C42 1.601(16) . ?
C45 C46 1.583(16) . ?
C45 C47 1.585(15) . ?
C45 C48 1.590(16) . ?
C49 C50 1.39(2) . ?
C49 C66 1.43(3) . ?
C49 C67 1.496(16) . ?
C50 N11 1.4200 . ?
C50 C02C 1.4200 . ?
C02C C51 1.4200 . ?
C51 C52 1.4200 . ?
C52 C53 1.39(3) . ?
C52 N11 1.4200 . ?
C53 C54 1.42(3) . ?
C54 C55 1.34(3) . ?
C55 C56 1.35(3) . ?
C56 C57 1.44(3) . ?
C57 C58 1.46(3) . ?
C57 C73 1.517(17) . ?
C58 C59 1.35(3) . ?
C59 C60 1.31(2) . ?
C60 C61 1.47(3) . ?
C61 C62 1.44(3) . ?
C62 C63 1.28(3) . ?
C63 C64 1.45(3) . ?
C64 C65 1.37(2) . ?
C65 C66 1.32(2) . ?
C67 C68 1.3900 . ?
C67 C72 1.3900 . ?
C68 C69 1.3900 . ?
C69 C70 1.3900 . ?
C70 C71 1.3900 . ?
C71 C72 1.3900 . ?
C73 C74 1.3900 . ?
C73 C76 1.3900 . ?
C74 C75 1.3900 . ?
C75 C77 1.3900 . ?
C77 C78 1.3900 . ?
C78 C76 1.3900 . ?
C79 C80 1.31(2) . ?
C79 C97 1.42(2) . ?
C79 C98 1.510(17) . ?
C80 C81 1.46(2) . ?
C81 C82 1.25(3) . ?
C82 C83 1.44(3) . ?
C83 C84 1.38(3) . ?
C84 C85 1.34(3) . ?
C85 C86 1.53(3) . ?
C86 C87 1.42(3) . ?
C87 C88 1.48(3) . ?
C88 C89 1.34(2) . ?
C88 C104 1.501(16) . ?
C89 C90 1.47(3) . ?
C90 C91 1.42(3) . ?
C91 C92 1.47(3) . ?
C92 C93 1.39(3) . ?
C93 C94 1.41(3) . ?
C94 C95 1.38(3) . ?
C95 C96 1.27(2) . ?
C96 C97 1.39(2) . ?
C98 C103 1.40(3) . ?
C98 C99 1.48(3) . ?
C99 C100 1.24(3) . ?
C100 C101 1.42(3) . ?
C101 C102 1.38(3) . ?
C102 C103 1.40(3) . ?
C104 C105 1.3968 . ?
C104 C109 1.3969 . ?
C105 F16 1.3490 . ?
C105 C106 1.3930 . ?
C106 F17 1.3415 . ?
C106 C107 1.3928 . ?
C107 F18 1.3397 . ?
C107 C108 1.3929 . ?
C108 F19 1.3415 . ?
C108 C109 1.3930 . ?
C109 F20 1.3490 . ?

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
N1 Mn1 N3 165.9(7) . . ?
N1 Mn1 N2 89.6(7) . . ?
N3 Mn1 N2 87.5(7) . . ?
N1 Mn1 N4 88.3(6) . . ?
N3 Mn1 N4 90.9(6) . . ?
N2 Mn1 N4 164.9(7) . . ?
N1 Mn1 Cl1 95.9(5) . . ?
N3 Mn1 Cl1 98.2(5) . . ?
N2 Mn1 Cl1 98.1(5) . . ?
N4 Mn1 Cl1 97.0(5) . . ?
N8 Mn2 N6 163.2(7) . . ?
N8 Mn2 N5 96.2(7) . . ?
N6 Mn2 N5 88.6(8) . . ?
N8 Mn2 N7 89.4(8) . . ?
N6 Mn2 N7 81.3(8) . . ?
N5 Mn2 N7 161.0(7) . . ?
N8 Mn2 O2 97.5(6) . . ?
N6 Mn2 O2 97.6(7) . . ?
N5 Mn2 O2 100.2(7) . . ?
N7 Mn2 O2 97.0(7) . . ?
N9 Mn3 N11 162.2(7) . . ?
N9 Mn3 N12 96.2(8) . . ?
N11 Mn3 N12 87.3(7) . . ?
N9 Mn3 N10 87.9(8) . . ?
N11 Mn3 N10 84.4(8) . . ?
N12 Mn3 N10 164.5(8) . . ?
N9 Mn3 O3 97.8(7) . . ?
N11 Mn3 O3 99.2(6) . . ?
N12 Mn3 O3 96.1(7) . . ?
N10 Mn3 O3 98.2(7) . . ?
C113 O2 Mn2 106(2) . . ?
C110 O3 Mn3 108(2) . . ?
C17 N1 C20 102.1(16) . . ?
C17 N1 Mn1 127.6(13) . . ?
C20 N1 Mn1 129.9(12) . . ?
C12 N2 C15 110.3(18) . . ?
C12 N2 Mn1 126.1(14) . . ?
C15 N2 Mn1 123.6(15) . . ?
C10 N3 C7 102.2(17) . . ?
C10 N3 Mn1 129.2(13) . . ?
C7 N3 Mn1 127.1(13) . . ?
C2 N4 C5 110.4(17) . . ?
C2 N4 Mn1 127.9(14) . . ?
C5 N4 Mn1 121.6(14) . . ?
C92 N5 C89 111.3(19) . . ?
C92 N5 Mn2 120.0(16) . . ?
C89 N5 Mn2 128.6(14) . . ?
C87 N6 C84 109.6(19) . . ?
C87 N6 Mn2 134.8(16) . . ?
C84 N6 Mn2 115.5(16) . . ?
C83 N7 C80 113.0(19) . . ?
C83 N7 Mn2 115.8(16) . . ?
C80 N7 Mn2 130.2(13) . . ?
C94 N8 C97 102.8(18) . . ?
C94 N8 Mn2 128.4(16) . . ?
C97 N8 Mn2 127.6(13) . . ?
C61 N9 C58 104.1(19) . . ?
C61 N9 Mn3 124.3(16) . . ?
C58 N9 Mn3 130.3(14) . . ?
C56 N10 C53 112(2) . . ?
C56 N10 Mn3 136.3(17) . . ?
C53 N10 Mn3 111.0(16) . . ?
C63 N12 C66 111.5(18) . . ?
C63 N12 Mn3 119.2(15) . . ?
C66 N12 Mn3 128.7(14) . . ?
C113 N13 C114 120(3) . . ?
C113 N13 C115 122(3) . . ?
C114 N13 C115 118(2) . . ?
C110 N14 C112 110(3) . . ?
C110 N14 C111 129(3) . . ?
C112 N14 C111 120(3) . . ?
C2 C1 C20 131(2) . . ?
C2 C1 C21 116.1(18) . . ?
C20 C1 C21 111.8(18) . . ?
C1 C2 N4 123(2) . . ?
C1 C2 C3 131(2) . . ?
N4 C2 C3 105.3(19) . . ?
C4 C3 C2 114(2) . . ?
C3 C4 C5 106.0(18) . . ?
C6 C5 N4 125.9(19) . . ?
C6 C5 C4 128.7(19) . . ?
N4 C5 C4 104.6(19) . . ?
C5 C6 C7 128(2) . . ?
C5 C6 C62 114.4(19) . . ?
C7 C6 C62 117.2(19) . . ?
C8 C7 N3 113.2(18) . . ?
C8 C7 C6 128.3(19) . . ?
N3 C7 C6 118.5(19) . . ?
C9 C8 C7 109.1(19) . . ?
C8 C9 C10 104.0(19) . . ?
N3 C10 C11 126(2) . . ?
N3 C10 C9 111.4(17) . . ?
C11 C10 C9 122.6(19) . . ?
C12 C11 C10 120(2) . . ?
C12 C11 C35 121.3(18) . . ?
C10 C11 C35 118.0(19) . . ?
C11 C12 N2 129.8(19) . . ?
C11 C12 C13 126(2) . . ?
N2 C12 C13 104.5(18) . . ?
C14 C13 C12 108.0(19) . . ?
C13 C14 C15 109(2) . . ?
N2 C15 C16 127(2) . . ?
N2 C15 C14 108(2) . . ?
C16 C15 C14 125(2) . . ?
C15 C16 C17 123.0(19) . . ?
C15 C16 C93 115.6(18) . . ?
C17 C16 C93 121.3(19) . . ?
C18 C17 C16 126.2(18) . . ?
C18 C17 N1 111.9(17) . . ?
C16 C17 N1 121.9(19) . . ?
C19 C18 C17 108.9(18) . . ?
C18 C19 C20 107.4(19) . . ?
C1 C20 C19 131.0(19) . . ?
C1 C20 N1 118.5(18) . . ?
C19 C20 N1 108.8(17) . . ?
C22 C21 C26 125(2) . . ?
C22 C21 C1 123.1(18) . . ?
C26 C21 C1 111.5(18) . . ?
C21 C22 C23 116.6(17) . . ?
C24 C23 C22 120.6(18) . . ?
C24 C23 C31 122(2) . . ?
C22 C23 C31 117.3(19) . . ?
C25 C24 C23 125(2) . . ?
C24 C25 C26 119(2) . . ?
C24 C25 C27 126(3) . . ?
C26 C25 C27 114(2) . . ?
C21 C26 C25 112(2) . . ?
C25 C27 C30 110(3) . . ?
C25 C27 C28 113(2) . . ?
C30 C27 C28 120(3) . . ?
C25 C27 C29 107(3) . . ?
C30 C27 C29 114(3) . . ?
C28 C27 C29 91(3) . . ?
C23 C31 C33 113.8(18) . . ?
C23 C31 C32 107.8(18) . . ?
C33 C31 C32 111(2) . . ?
C23 C31 C34 112.4(17) . . ?
C33 C31 C34 107.7(18) . . ?
C32 C31 C34 103.9(18) . . ?
C36 C35 C40 129(2) . . ?
C36 C35 C11 117.6(18) . . ?
C40 C35 C11 113(2) . . ?
C35 C36 C37 113.6(18) . . ?
C38 C37 C36 124(2) . . ?
C38 C37 C41 116(2) . . ?
C36 C37 C41 119.8(19) . . ?
C37 C38 C39 120(2) . . ?
C38 C39 C40 121(2) . . ?
C38 C39 C45 128(2) . . ?
C40 C39 C45 111(2) . . ?
C35 C40 C39 112(2) . . ?
C37 C41 C44 109.4(19) . . ?
C37 C41 C43 116.0(18) . . ?
C44 C41 C43 111.9(19) . . ?
C37 C41 C42 109(2) . . ?
C44 C41 C42 99.9(19) . . ?
C43 C41 C42 109.5(19) . . ?
C39 C45 C46 105(2) . . ?
C39 C45 C47 105.8(19) . . ?
C46 C45 C47 102(2) . . ?
C39 C45 C48 113(2) . . ?
C46 C45 C48 112(2) . . ?
C47 C45 C48 118(2) . . ?
C50 C49 C66 124.9(18) . . ?
C50 C49 C67 115.6(16) . . ?
C66 C49 C67 119.3(18) . . ?
C49 C50 N11 117.6(14) . . ?
C49 C50 C02C 134.4(14) . . ?
N11 C50 C02C 108.0 . . ?
C50 C02C C51 108.0 . . ?
C52 C51 C02C 108.0 . . ?
C53 C52 N11 115.0(15) . . ?
C53 C52 C51 137.0(15) . . ?
N11 C52 C51 108.0 . . ?
C50 N11 C52 108.0 . . ?
C50 N11 Mn3 137.4(10) . . ?
C52 N11 Mn3 114.3(10) . . ?
C52 C53 N10 115(2) . . ?
C52 C53 C54 141(2) . . ?
N10 C53 C54 103(2) . . ?
C55 C54 C53 106(2) . . ?
C54 C55 C56 113(3) . . ?
N10 C56 C55 105(2) . . ?
N10 C56 C57 118(2) . . ?
C55 C56 C57 136(3) . . ?
C56 C57 C58 121(2) . . ?
C56 C57 C73 114.0(19) . . ?
C58 C57 C73 122(2) . . ?
C59 C58 N9 111(2) . . ?
C59 C58 C57 123(2) . . ?
N9 C58 C57 123(2) . . ?
C60 C59 C58 108(2) . . ?
C59 C60 C61 107(2) . . ?
N9 C61 C62 128(2) . . ?
N9 C61 C60 106.8(19) . . ?
C62 C61 C60 125(2) . . ?
C63 C62 C61 119(2) . . ?
C63 C62 C6 119(2) . . ?
C61 C62 C6 122(2) . . ?
C62 C63 N12 132(2) . . ?
C62 C63 C64 127(2) . . ?
N12 C63 C64 100(2) . . ?
C65 C64 C63 112(2) . . ?
C66 C65 C64 110(2) . . ?
C65 C66 C49 132(2) . . ?
C65 C66 N12 106(2) . . ?
C49 C66 N12 121.9(19) . . ?
C68 C67 C72 120.0 . . ?
C68 C67 C49 122.5(17) . . ?
C72 C67 C49 117.5(17) . . ?
F1 C68 C67 119.7(18) . . ?
F1 C68 C69 120.3(18) . . ?
C67 C68 C69 120.0 . . ?
F2 C69 C70 123.6(19) . . ?
F2 C69 C68 116.3(19) . . ?
C70 C69 C68 120.0 . . ?
F3 C70 C71 120(2) . . ?
F3 C70 C69 120(2) . . ?
C71 C70 C69 120.0 . . ?
F4 C71 C70 122.9(17) . . ?
F4 C71 C72 116.9(17) . . ?
C70 C71 C72 120.0 . . ?
F5 C72 C71 120.6(16) . . ?
F5 C72 C67 119.4(16) . . ?
C71 C72 C67 120.0 . . ?
C74 C73 C76 120.0 . . ?
C74 C73 C57 124(2) . . ?
C76 C73 C57 116(3) . . ?
F6 C74 C73 120(3) . . ?
F6 C74 C75 120(3) . . ?
C73 C74 C75 120.0 . . ?
F7 C75 C77 127(3) . . ?
F7 C75 C74 112(3) . . ?
C77 C75 C74 120.0 . . ?
F8 C77 C75 113(3) . . ?
F8 C77 C78 127(3) . . ?
C75 C77 C78 120.0 . . ?
F9 C78 C76 123(3) . . ?
F9 C78 C77 117(3) . . ?
C76 C78 C77 120.0 . . ?
F10 C76 C78 116(3) . . ?
F10 C76 C73 124(3) . . ?
C78 C76 C73 120.0 . . ?
C80 C79 C97 127(2) . . ?
C80 C79 C98 113.5(19) . . ?
C97 C79 C98 119(2) . . ?
C79 C80 N7 120.0(19) . . ?
C79 C80 C81 139(2) . . ?
N7 C80 C81 97.8(18) . . ?
C82 C81 C80 114(2) . . ?
C81 C82 C83 110(2) . . ?
N7 C83 C84 115(2) . . ?
N7 C83 C82 104(2) . . ?
C84 C83 C82 141(2) . . ?
C85 C84 C83 145(2) . . ?
C85 C84 N6 104(2) . . ?
C83 C84 N6 112(2) . . ?
C84 C85 C86 114(2) . . ?
C87 C86 C85 98(2) . . ?
N6 C87 C86 114(2) . . ?
N6 C87 C88 119(2) . . ?
C86 C87 C88 127(2) . . ?
C89 C88 C87 124(2) . . ?
C89 C88 C104 121.4(19) . . ?
C87 C88 C104 114.1(18) . . ?
C88 C89 N5 124.1(19) . . ?
C88 C89 C90 128(2) . . ?
N5 C89 C90 107.2(19) . . ?
C91 C90 C89 105(2) . . ?
C90 C91 C92 108.9(19) . . ?
N5 C92 C93 128(2) . . ?
N5 C92 C91 106(2) . . ?
C93 C92 C91 124(2) . . ?
C92 C93 C94 128(2) . . ?
C92 C93 C16 119(2) . . ?
C94 C93 C16 113.1(19) . . ?
C95 C94 N8 111(2) . . ?
C95 C94 C93 132(2) . . ?
N8 C94 C93 118(2) . . ?
C96 C95 C94 109(2) . . ?
C95 C96 C97 111(2) . . ?
C96 C97 C79 131(2) . . ?
C96 C97 N8 106.1(18) . . ?
C79 C97 N8 122.3(19) . . ?
C103 C98 C99 115.0(19) . . ?
C103 C98 C79 119(2) . . ?
C99 C98 C79 126(2) . . ?
C100 C99 F11 125(3) . . ?
C100 C99 C98 125(2) . . ?
F11 C99 C98 110(2) . . ?
C99 C100 F12 120(3) . . ?
C99 C100 C101 121(2) . . ?
F12 C100 C101 118(3) . . ?
F13 C101 C102 119(3) . . ?
F13 C101 C100 123(3) . . ?
C102 C101 C100 116(2) . . ?
F14 C102 C101 119(2) . . ?
F14 C102 C103 116(2) . . ?
C101 C102 C103 125(2) . . ?
F15 C103 C102 121(2) . . ?
F15 C103 C98 121(2) . . ?
C102 C103 C98 117.2(17) . . ?
C105 C104 C109 116.1 . . ?
C105 C104 C88 119.5(12) . . ?
C109 C104 C88 123.9(11) . . ?
F16 C105 C106 117.8 . . ?
F16 C105 C104 119.5 . . ?
C106 C105 C104 122.7 . . ?
F17 C106 C107 119.9 . . ?
F17 C106 C105 120.6 . . ?
C107 C106 C105 119.5 . . ?
F18 C107 C106 120.2 . . ?
F18 C107 C108 120.2 . . ?
C106 C107 C108 119.6 . . ?
F19 C108 C107 120.0 . . ?
F19 C108 C109 120.6 . . ?
C107 C108 C109 119.5 . . ?
F20 C109 C108 117.8 . . ?
F20 C109 C104 119.5 . . ?
C108 C109 C104 122.7 . . ?
O3 C110 N14 108(3) . . ?
O2 C113 N13 115(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N6 Mn2 N8 C94 -122(3) . . . . ?
N5 Mn2 N8 C94 -16.5(18) . . . . ?
N7 Mn2 N8 C94 -178.3(17) . . . . ?
O2 Mn2 N8 C94 84.7(17) . . . . ?
N6 Mn2 N8 C97 72(3) . . . . ?
N5 Mn2 N8 C97 178.0(16) . . . . ?
N7 Mn2 N8 C97 16.1(16) . . . . ?
O2 Mn2 N8 C97 -80.9(16) . . . . ?
N11 Mn3 N9 C61 105(3) . . . . ?
N12 Mn3 N9 C61 4.5(17) . . . . ?
N10 Mn3 N9 C61 169.5(17) . . . . ?
O3 Mn3 N9 C61 -92.6(17) . . . . ?
N11 Mn3 N9 C58 -59(3) . . . . ?
N12 Mn3 N9 C58 -160.1(19) . . . . ?
N10 Mn3 N9 C58 4.9(19) . . . . ?
O3 Mn3 N9 C58 102.9(19) . . . . ?
C20 C1 C2 N4 0(4) . . . . ?
C21 C1 C2 N4 -169.6(18) . . . . ?
C20 C1 C2 C3 171(2) . . . . ?
C21 C1 C2 C3 1(3) . . . . ?
C5 N4 C2 C1 171.2(19) . . . . ?
Mn1 N4 C2 C1 -10(3) . . . . ?
C5 N4 C2 C3 -2(2) . . . . ?
Mn1 N4 C2 C3 177.5(12) . . . . ?
C1 C2 C3 C4 -171(2) . . . . ?
N4 C2 C3 C4 1(2) . . . . ?
C2 C3 C4 C5 0(2) . . . . ?
C2 N4 C5 C6 172(2) . . . . ?
Mn1 N4 C5 C6 -8(3) . . . . ?
C2 N4 C5 C4 2(2) . . . . ?
Mn1 N4 C5 C4 -177.7(11) . . . . ?
C3 C4 C5 C6 -170(2) . . . . ?
C3 C4 C5 N4 -1(2) . . . . ?
N4 C5 C6 C7 -15(4) . . . . ?
C4 C5 C6 C7 153(2) . . . . ?
N4 C5 C6 C62 166.8(18) . . . . ?
C4 C5 C6 C62 -26(3) . . . . ?
C10 N3 C7 C8 3(2) . . . . ?
Mn1 N3 C7 C8 -164.2(14) . . . . ?
C10 N3 C7 C6 -176.7(18) . . . . ?
Mn1 N3 C7 C6 16(3) . . . . ?
C5 C6 C7 C8 -168(2) . . . . ?
C62 C6 C7 C8 10(3) . . . . ?
C5 C6 C7 N3 11(3) . . . . ?
C62 C6 C7 N3 -170.8(18) . . . . ?
N3 C7 C8 C9 -1(2) . . . . ?
C6 C7 C8 C9 178(2) . . . . ?
C7 C8 C9 C10 -1(2) . . . . ?
C7 N3 C10 C11 179.8(19) . . . . ?
Mn1 N3 C10 C11 -14(3) . . . . ?
C7 N3 C10 C9 -3(2) . . . . ?
Mn1 N3 C10 C9 163.4(13) . . . . ?
C8 C9 C10 N3 3(2) . . . . ?
C8 C9 C10 C11 179.8(19) . . . . ?
N3 C10 C11 C12 14(3) . . . . ?
C9 C10 C11 C12 -162.2(19) . . . . ?
N3 C10 C11 C35 -174.9(19) . . . . ?
C9 C10 C11 C35 8(3) . . . . ?
C10 C11 C12 N2 -5(3) . . . . ?
C35 C11 C12 N2 -175.6(19) . . . . ?
C10 C11 C12 C13 170.2(17) . . . . ?
C35 C11 C12 C13 0(3) . . . . ?
C15 N2 C12 C11 175(2) . . . . ?
Mn1 N2 C12 C11 -4(3) . . . . ?
C15 N2 C12 C13 -1(2) . . . . ?
Mn1 N2 C12 C13 179.5(12) . . . . ?
C11 C12 C13 C14 -178.4(19) . . . . ?
N2 C12 C13 C14 -2(2) . . . . ?
C12 C13 C14 C15 4(2) . . . . ?
C12 N2 C15 C16 180(2) . . . . ?
Mn1 N2 C15 C16 -1(3) . . . . ?
C12 N2 C15 C14 3(2) . . . . ?
Mn1 N2 C15 C14 -177.2(13) . . . . ?
C13 C14 C15 N2 -5(2) . . . . ?
C13 C14 C15 C16 179(2) . . . . ?
N2 C15 C16 C17 -19(3) . . . . ?
C14 C15 C16 C17 157(2) . . . . ?
N2 C15 C16 C93 164(2) . . . . ?
C14 C15 C16 C93 -20(3) . . . . ?
C15 C16 C17 C18 -167(2) . . . . ?
C93 C16 C17 C18 9(3) . . . . ?
C15 C16 C17 N1 11(3) . . . . ?
C93 C16 C17 N1 -172.8(18) . . . . ?
C20 N1 C17 C18 9(2) . . . . ?
Mn1 N1 C17 C18 -164.7(14) . . . . ?
C20 N1 C17 C16 -169.2(19) . . . . ?
Mn1 N1 C17 C16 17(3) . . . . ?
C16 C17 C18 C19 172.7(19) . . . . ?
N1 C17 C18 C19 -6(2) . . . . ?
C17 C18 C19 C20 -1(2) . . . . ?
C2 C1 C20 C19 -157(2) . . . . ?
C21 C1 C20 C19 13(3) . . . . ?
C2 C1 C20 N1 6(3) . . . . ?
C21 C1 C20 N1 176.0(16) . . . . ?
C18 C19 C20 C1 171(2) . . . . ?
C18 C19 C20 N1 7(2) . . . . ?
C17 N1 C20 C1 -175.9(18) . . . . ?
Mn1 N1 C20 C1 -2(3) . . . . ?
C17 N1 C20 C19 -9(2) . . . . ?
Mn1 N1 C20 C19 164.1(13) . . . . ?
C2 C1 C21 C22 59(3) . . . . ?
C20 C1 C21 C22 -112(2) . . . . ?
C2 C1 C21 C26 -123(2) . . . . ?
C20 C1 C21 C26 66(2) . . . . ?
C26 C21 C22 C23 9(3) . . . . ?
C1 C21 C22 C23 -173.8(17) . . . . ?
C21 C22 C23 C24 -12(3) . . . . ?
C21 C22 C23 C31 173.2(16) . . . . ?
C22 C23 C24 C25 9(3) . . . . ?
C31 C23 C24 C25 -176(2) . . . . ?
C23 C24 C25 C26 -3(4) . . . . ?
C23 C24 C25 C27 -174(2) . . . . ?
C22 C21 C26 C25 -2(3) . . . . ?
C1 C21 C26 C25 179.7(18) . . . . ?
C24 C25 C26 C21 -1(3) . . . . ?
C27 C25 C26 C21 171(2) . . . . ?
C24 C25 C27 C30 -130(3) . . . . ?
C26 C25 C27 C30 59(3) . . . . ?
C24 C25 C27 C28 7(4) . . . . ?
C26 C25 C27 C28 -164(2) . . . . ?
C24 C25 C27 C29 106(3) . . . . ?
C26 C25 C27 C29 -65(3) . . . . ?
C24 C23 C31 C33 7(3) . . . . ?
C22 C23 C31 C33 -177.7(17) . . . . ?
C24 C23 C31 C32 -116(2) . . . . ?
C22 C23 C31 C32 59(2) . . . . ?
C24 C23 C31 C34 130(2) . . . . ?
C22 C23 C31 C34 -55(2) . . . . ?
C12 C11 C35 C36 61(3) . . . . ?
C10 C11 C35 C36 -110(2) . . . . ?
C12 C11 C35 C40 -126(2) . . . . ?
C10 C11 C35 C40 63(2) . . . . ?
C40 C35 C36 C37 12(3) . . . . ?
C11 C35 C36 C37 -176.0(17) . . . . ?
C35 C36 C37 C38 -12(3) . . . . ?
C35 C36 C37 C41 173.5(18) . . . . ?
C36 C37 C38 C39 12(3) . . . . ?
C41 C37 C38 C39 -173(2) . . . . ?
C37 C38 C39 C40 -11(3) . . . . ?
C37 C38 C39 C45 175(2) . . . . ?
C36 C35 C40 C39 -11(3) . . . . ?
C11 C35 C40 C39 176.6(17) . . . . ?
C38 C39 C40 C35 10(3) . . . . ?
C45 C39 C40 C35 -174.8(18) . . . . ?
C38 C37 C41 C44 -116(2) . . . . ?
C36 C37 C41 C44 59(3) . . . . ?
C38 C37 C41 C43 11(3) . . . . ?
C36 C37 C41 C43 -173.4(18) . . . . ?
C38 C37 C41 C42 135(2) . . . . ?
C36 C37 C41 C42 -49(3) . . . . ?
C38 C39 C45 C46 6(3) . . . . ?
C40 C39 C45 C46 -168.7(19) . . . . ?
C38 C39 C45 C47 114(3) . . . . ?
C40 C39 C45 C47 -62(3) . . . . ?
C38 C39 C45 C48 -117(3) . . . . ?
C40 C39 C45 C48 68(3) . . . . ?
C66 C49 C50 N11 1(3) . . . . ?
C67 C49 C50 N11 -174.2(15) . . . . ?
C66 C49 C50 C02C -178.4(16) . . . . ?
C67 C49 C50 C02C 6(3) . . . . ?
C49 C50 C02C C51 179(2) . . . . ?
N11 C50 C02C C51 0.0 . . . . ?
C50 C02C C51 C52 0.0 . . . . ?
C02C C51 C52 C53 -179(3) . . . . ?
C02C C51 C52 N11 0.0 . . . . ?
C49 C50 N11 C52 -179.5(19) . . . . ?
C02C C50 N11 C52 0.0 . . . . ?
C49 C50 N11 Mn3 7(2) . . . . ?
C02C C50 N11 Mn3 -173.9(14) . . . . ?
C53 C52 N11 C50 179(2) . . . . ?
C51 C52 N11 C50 0.0 . . . . ?
C53 C52 N11 Mn3 -5.4(18) . . . . ?
C51 C52 N11 Mn3 175.5(11) . . . . ?
N9 Mn3 N11 C50 -115(2) . . . . ?
N12 Mn3 N11 C50 -12.6(14) . . . . ?
N10 Mn3 N11 C50 -179.4(15) . . . . ?
O3 Mn3 N11 C50 83.2(14) . . . . ?
N9 Mn3 N11 C52 72(3) . . . . ?
N12 Mn3 N11 C52 173.8(10) . . . . ?
N10 Mn3 N11 C52 7.0(10) . . . . ?
O3 Mn3 N11 C52 -90.4(9) . . . . ?
N11 C52 C53 N10 -1(3) . . . . ?
C51 C52 C53 N10 178.0(15) . . . . ?
N11 C52 C53 C54 -169(3) . . . . ?
C51 C52 C53 C54 10(5) . . . . ?
C56 N10 C53 C52 -165(2) . . . . ?
Mn3 N10 C53 C52 6(3) . . . . ?
C56 N10 C53 C54 7(3) . . . . ?
Mn3 N10 C53 C54 178.6(15) . . . . ?
C52 C53 C54 C55 167(3) . . . . ?
N10 C53 C54 C55 -2(3) . . . . ?
C53 C54 C55 C56 -3(3) . . . . ?
C53 N10 C56 C55 -9(3) . . . . ?
Mn3 N10 C56 C55 -177.4(18) . . . . ?
C53 N10 C56 C57 179(2) . . . . ?
Mn3 N10 C56 C57 11(4) . . . . ?
C54 C55 C56 N10 8(3) . . . . ?
C54 C55 C56 C57 177(3) . . . . ?
N10 C56 C57 C58 -21(4) . . . . ?
C55 C56 C57 C58 171(3) . . . . ?
N10 C56 C57 C73 180(2) . . . . ?
C55 C56 C57 C73 12(4) . . . . ?
C61 N9 C58 C59 17(2) . . . . ?
Mn3 N9 C58 C59 -175.6(15) . . . . ?
C61 N9 C58 C57 177(2) . . . . ?
Mn3 N9 C58 C57 -16(3) . . . . ?
C56 C57 C58 C59 -179(2) . . . . ?
C73 C57 C58 C59 -21(4) . . . . ?
C56 C57 C58 N9 24(4) . . . . ?
C73 C57 C58 N9 -178(2) . . . . ?
N9 C58 C59 C60 -17(3) . . . . ?
C57 C58 C59 C60 -177(2) . . . . ?
C58 C59 C60 C61 10(3) . . . . ?
C58 N9 C61 C62 174(2) . . . . ?
Mn3 N9 C61 C62 6(3) . . . . ?
C58 N9 C61 C60 -11(2) . . . . ?
Mn3 N9 C61 C60 -178.8(13) . . . . ?
C59 C60 C61 N9 1(2) . . . . ?
C59 C60 C61 C62 177(2) . . . . ?
N9 C61 C62 C63 -10(4) . . . . ?
C60 C61 C62 C63 175(2) . . . . ?
N9 C61 C62 C6 174.7(19) . . . . ?
C60 C61 C62 C6 0(3) . . . . ?
C5 C6 C62 C63 -69(3) . . . . ?
C7 C6 C62 C63 112(2) . . . . ?
C5 C6 C62 C61 106(3) . . . . ?
C7 C6 C62 C61 -73(3) . . . . ?
C61 C62 C63 N12 1(4) . . . . ?
C6 C62 C63 N12 176(2) . . . . ?
C61 C62 C63 C64 -177(2) . . . . ?
C6 C62 C63 C64 -1(4) . . . . ?
C66 N12 C63 C62 -177(2) . . . . ?
Mn3 N12 C63 C62 11(3) . . . . ?
C66 N12 C63 C64 1(2) . . . . ?
Mn3 N12 C63 C64 -171.2(13) . . . . ?
C62 C63 C64 C65 179(2) . . . . ?
N12 C63 C64 C65 1(2) . . . . ?
C63 C64 C65 C66 -3(3) . . . . ?
C64 C65 C66 C49 -173(2) . . . . ?
C64 C65 C66 N12 3(3) . . . . ?
C50 C49 C66 C65 179(2) . . . . ?
C67 C49 C66 C65 -6(4) . . . . ?
C50 C49 C66 N12 4(4) . . . . ?
C67 C49 C66 N12 178.7(19) . . . . ?
C63 N12 C66 C65 -2(2) . . . . ?
Mn3 N12 C66 C65 168.6(15) . . . . ?
C63 N12 C66 C49 174.0(19) . . . . ?
Mn3 N12 C66 C49 -15(3) . . . . ?
C50 C49 C67 C68 61(2) . . . . ?
C66 C49 C67 C68 -114(2) . . . . ?
C50 C49 C67 C72 -119.3(17) . . . . ?
C66 C49 C67 C72 65(2) . . . . ?
C72 C67 C68 F1 178.1(16) . . . . ?
C49 C67 C68 F1 -2.2(18) . . . . ?
C72 C67 C68 C69 0.0 . . . . ?
C49 C67 C68 C69 179.7(16) . . . . ?
F1 C68 C69 F2 -0.3(18) . . . . ?
C67 C68 C69 F2 177.8(18) . . . . ?
F1 C68 C69 C70 -178.1(16) . . . . ?
C67 C68 C69 C70 0.0 . . . . ?
F2 C69 C70 F3 6(2) . . . . ?
C68 C69 C70 F3 -176.1(19) . . . . ?
F2 C69 C70 C71 -177.7(19) . . . . ?
C68 C69 C70 C71 0.0 . . . . ?
F3 C70 C71 F4 0.9(19) . . . . ?
C69 C70 C71 F4 -175.3(16) . . . . ?
F3 C70 C71 C72 176.1(19) . . . . ?
C69 C70 C71 C72 0.0 . . . . ?
F4 C71 C72 F5 -3.1(16) . . . . ?
C70 C71 C72 F5 -178.6(15) . . . . ?
F4 C71 C72 C67 175.5(15) . . . . ?
C70 C71 C72 C67 0.0 . . . . ?
C68 C67 C72 F5 178.6(15) . . . . ?
C49 C67 C72 F5 -1.1(16) . . . . ?
C68 C67 C72 C71 0.0 . . . . ?
C49 C67 C72 C71 -179.7(15) . . . . ?
C56 C57 C73 C74 99(2) . . . . ?
C58 C57 C73 C74 -61(3) . . . . ?
C56 C57 C73 C76 -83(2) . . . . ?
C58 C57 C73 C76 118(2) . . . . ?
C76 C73 C74 F6 180(2) . . . . ?
C57 C73 C74 F6 -2(2) . . . . ?
C76 C73 C74 C75 0.0 . . . . ?
C57 C73 C74 C75 178.6(19) . . . . ?
F6 C74 C75 F7 -5(2) . . . . ?
C73 C74 C75 F7 175(2) . . . . ?
F6 C74 C75 C77 -180(2) . . . . ?
C73 C74 C75 C77 0.0 . . . . ?
F7 C75 C77 F8 8(3) . . . . ?
C74 C75 C77 F8 -178(2) . . . . ?
F7 C75 C77 C78 -174(3) . . . . ?
C74 C75 C77 C78 0.0 . . . . ?
F8 C77 C78 F9 -8(3) . . . . ?
C75 C77 C78 F9 174(2) . . . . ?
F8 C77 C78 C76 178(3) . . . . ?
C75 C77 C78 C76 0.0 . . . . ?
F9 C78 C76 F10 1(2) . . . . ?
C77 C78 C76 F10 174(2) . . . . ?
F9 C78 C76 C73 -174(3) . . . . ?
C77 C78 C76 C73 0.0 . . . . ?
C74 C73 C76 F10 -174(2) . . . . ?
C57 C73 C76 F10 7(2) . . . . ?
C74 C73 C76 C78 0.0 . . . . ?
C57 C73 C76 C78 -178.7(17) . . . . ?
C97 C79 C80 N7 -12(3) . . . . ?
C98 C79 C80 N7 179.4(17) . . . . ?
C97 C79 C80 C81 -166(2) . . . . ?
C98 C79 C80 C81 25(4) . . . . ?
C83 N7 C80 C79 -172(2) . . . . ?
Mn2 N7 C80 C79 20(3) . . . . ?
C83 N7 C80 C81 -9(2) . . . . ?
Mn2 N7 C80 C81 -176.8(15) . . . . ?
C79 C80 C81 C82 170(3) . . . . ?
N7 C80 C81 C82 12(3) . . . . ?
C80 C81 C82 C83 -11(3) . . . . ?
C80 N7 C83 C84 -176(2) . . . . ?
Mn2 N7 C83 C84 -6(3) . . . . ?
C80 N7 C83 C82 4(2) . . . . ?
Mn2 N7 C83 C82 173.4(14) . . . . ?
C81 C82 C83 N7 4(3) . . . . ?
C81 C82 C83 C84 -176(3) . . . . ?
N7 C83 C84 C85 179(3) . . . . ?
C82 C83 C84 C85 -1(7) . . . . ?
N7 C83 C84 N6 1(3) . . . . ?
C82 C83 C84 N6 -179(3) . . . . ?
C87 N6 C84 C85 10(3) . . . . ?
Mn2 N6 C84 C85 -173.7(16) . . . . ?
C87 N6 C84 C83 -171(2) . . . . ?
Mn2 N6 C84 C83 5(2) . . . . ?
C83 C84 C85 C86 173(3) . . . . ?
N6 C84 C85 C86 -8(3) . . . . ?
C84 C85 C86 C87 4(3) . . . . ?
C84 N6 C87 C86 -7(3) . . . . ?
Mn2 N6 C87 C86 176.8(18) . . . . ?
C84 N6 C87 C88 176(2) . . . . ?
Mn2 N6 C87 C88 0(4) . . . . ?
C85 C86 C87 N6 2(3) . . . . ?
C85 C86 C87 C88 178(2) . . . . ?
N6 C87 C88 C89 -11(4) . . . . ?
C86 C87 C88 C89 172(3) . . . . ?
N6 C87 C88 C104 180(2) . . . . ?
C86 C87 C88 C104 4(4) . . . . ?
C87 C88 C89 N5 15(4) . . . . ?
C104 C88 C89 N5 -176.6(18) . . . . ?
C87 C88 C89 C90 -176(2) . . . . ?
C104 C88 C89 C90 -8(4) . . . . ?
C92 N5 C89 C88 176(2) . . . . ?
Mn2 N5 C89 C88 -8(3) . . . . ?
C92 N5 C89 C90 6(2) . . . . ?
Mn2 N5 C89 C90 -178.3(13) . . . . ?
C88 C89 C90 C91 179(2) . . . . ?
N5 C89 C90 C91 -10(2) . . . . ?
C89 C90 C91 C92 12(2) . . . . ?
C89 N5 C92 C93 169(2) . . . . ?
Mn2 N5 C92 C93 -8(3) . . . . ?
C89 N5 C92 C91 2(2) . . . . ?
Mn2 N5 C92 C91 -174.9(12) . . . . ?
C90 C91 C92 N5 -8(2) . . . . ?
C90 C91 C92 C93 -176(2) . . . . ?
N5 C92 C93 C94 6(4) . . . . ?
C91 C92 C93 C94 171(2) . . . . ?
N5 C92 C93 C16 178.4(19) . . . . ?
C91 C92 C93 C16 -17(3) . . . . ?
C15 C16 C93 C92 111(2) . . . . ?
C17 C16 C93 C92 -66(3) . . . . ?
C15 C16 C93 C94 -76(2) . . . . ?
C17 C16 C93 C94 108(2) . . . . ?
C97 N8 C94 C95 1(2) . . . . ?
Mn2 N8 C94 C95 -167.0(15) . . . . ?
C97 N8 C94 C93 -174.3(18) . . . . ?
Mn2 N8 C94 C93 17(3) . . . . ?
C92 C93 C94 C95 175(2) . . . . ?
C16 C93 C94 C95 3(3) . . . . ?
C92 C93 C94 N8 -10(3) . . . . ?
C16 C93 C94 N8 177.2(17) . . . . ?
N8 C94 C95 C96 -4(3) . . . . ?
C93 C94 C95 C96 171(2) . . . . ?
C94 C95 C96 C97 4(3) . . . . ?
C95 C96 C97 C79 -178(2) . . . . ?
C95 C96 C97 N8 -3(2) . . . . ?
C80 C79 C97 C96 -176(2) . . . . ?
C98 C79 C97 C96 -8(3) . . . . ?
C80 C79 C97 N8 10(3) . . . . ?
C98 C79 C97 N8 178.0(18) . . . . ?
C94 N8 C97 C96 1(2) . . . . ?
Mn2 N8 C97 C96 169.5(13) . . . . ?
C94 N8 C97 C79 176.7(19) . . . . ?
Mn2 N8 C97 C79 -15(3) . . . . ?
C80 C79 C98 C103 -130(2) . . . . ?
C97 C79 C98 C103 60(3) . . . . ?
C80 C79 C98 C99 56(3) . . . . ?
C97 C79 C98 C99 -114(2) . . . . ?
C103 C98 C99 C100 9(3) . . . . ?
C79 C98 C99 C100 -177(2) . . . . ?
C103 C98 C99 F11 -175.1(18) . . . . ?
C79 C98 C99 F11 -1(3) . . . . ?
F11 C99 C100 F12 -1(4) . . . . ?
C98 C99 C100 F12 174(2) . . . . ?
F11 C99 C100 C101 -175(2) . . . . ?
C98 C99 C100 C101 0(4) . . . . ?
C99 C100 C101 F13 -173(3) . . . . ?
F12 C100 C101 F13 13(4) . . . . ?
C99 C100 C101 C102 -10(4) . . . . ?
F12 C100 C101 C102 176(2) . . . . ?
F13 C101 C102 F14 -14(4) . . . . ?
C100 C101 C102 F14 -178(2) . . . . ?
F13 C101 C102 C103 174(2) . . . . ?
C100 C101 C102 C103 11(4) . . . . ?
F14 C102 C103 F15 -5(3) . . . . ?
C101 C102 C103 F15 167(2) . . . . ?
F14 C102 C103 C98 -173.5(18) . . . . ?
C101 C102 C103 C98 -2(3) . . . . ?
C99 C98 C103 F15 -176.4(17) . . . . ?
C79 C98 C103 F15 9(3) . . . . ?
C99 C98 C103 C102 -8(3) . . . . ?
C79 C98 C103 C102 177.6(18) . . . . ?
C89 C88 C104 C105 -100(2) . . . . ?
C87 C88 C104 C105 69(2) . . . . ?
C89 C88 C104 C109 72(3) . . . . ?
C87 C88 C104 C109 -118.5(17) . . . . ?
C109 C104 C105 F16 179.8 . . . . ?
C88 C104 C105 F16 -7.6(13) . . . . ?
C109 C104 C105 C106 -0.4 . . . . ?
C88 C104 C105 C106 172.3(13) . . . . ?
F16 C105 C106 F17 0.0 . . . . ?
C104 C105 C106 F17 -179.9 . . . . ?
F16 C105 C106 C107 -179.9 . . . . ?
C104 C105 C106 C107 0.3 . . . . ?
F17 C106 C107 F18 0.0 . . . . ?
C105 C106 C107 F18 179.9 . . . . ?
F17 C106 C107 C108 180.0 . . . . ?
C105 C106 C107 C108 -0.1 . . . . ?
F18 C107 C108 F19 0.0 . . . . ?
C106 C107 C108 F19 -180.0 . . . . ?
F18 C107 C108 C109 -179.9 . . . . ?
C106 C107 C108 C109 0.1 . . . . ?
F19 C108 C109 F20 -0.1 . . . . ?
C107 C108 C109 F20 179.9 . . . . ?
F19 C108 C109 C104 179.9 . . . . ?
C107 C108 C109 C104 -0.2 . . . . ?
C105 C104 C109 F20 -179.8 . . . . ?
C88 C104 C109 F20 8.0(14) . . . . ?
C105 C104 C109 C108 0.3 . . . . ?
C88 C104 C109 C108 -171.9(14) . . . . ?
Mn3 O3 C110 N14 162(2) . . . . ?
C112 N14 C110 O3 -171(3) . . . . ?
C111 N14 C110 O3 -4(5) . . . . ?
Mn2 O2 C113 N13 167(2) . . . . ?
C114 N13 C113 O2 2(4) . . . . ?
C115 N13 C113 O2 175(3) . . . . ?

_refine_diff_density_max         1.186
_refine_diff_density_min         -0.554
_refine_diff_density_rms         0.165



####################################################################### 
# 
# 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_mnpor
_database_code_depnum_ccdc_archive 'CCDC 1542170'
loop_
_audit_author_name
_audit_author_address
'Jyoti Rai'
;iiser bhopal
India
;
_audit_update_record             
;
2019-03-25 deposited with the CCDC.	2019-04-02 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_ABSMU01_mnpor               
;
PROBLEM: The ratio of given/expected absorption coefficient lies
RESPONSE:SQUEEZE was applied to remove density contributions
of poorly behaved guest solvents.
;
# end Validation Reply Form 
_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C48 H52 Cl Mn N4, 2(CH2 Cl2), 0.5[+ CH2 Cl2]'
_chemical_formula_sum            'C50.5 H57 Cl6 Mn N4'
_chemical_formula_weight         945.17

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   10.8862(10)
_cell_length_b                   11.5102(11)
_cell_length_c                   21.0990(19)
_cell_angle_alpha                99.770(3)
_cell_angle_beta                 104.842(3)
_cell_angle_gamma                100.808(3)
_cell_volume                     2443.3(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9893
_cell_measurement_theta_min      2.40
_cell_measurement_theta_max      30.02

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.285
_exptl_crystal_F_000             988
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.581
_shelx_estimated_absorpt_T_min   0.822
_shelx_estimated_absorpt_T_max   0.944
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6540
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_process_details   'SADABS 2014/5'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 Venture PHOTON 100 CMOS type'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            82221
_diffrn_reflns_av_unetI/netI     0.0322
_diffrn_reflns_av_R_equivalents  0.0436
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         2.313
_diffrn_reflns_theta_max         29.573
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             13678
_reflns_number_gt                11115
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT-14 (Sheldrick 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    
'PLATON(Spek, 2009) and Mercury (Macrae et al., 2008)'
_computing_publication_material  'WINGX (Farrugia, 2014) and PLATON'
_refine_special_details          
;
Due to highly disordered nature of one guest DCM molecule (electron count-43
and void volume-121), the correspondingelectron density was SQUEEZEd using PLATON. 
Details of PLATON_SQUEEZE
are provided below.
loop_
  _platon_squeeze_void_nr
  _platon_squeeze_void_average_x
  _platon_squeeze_void_average_y
  _platon_squeeze_void_average_z
  _platon_squeeze_void_volume
  _platon_squeeze_void_count_electrons
  _platon_squeeze_void_content
   1  0.500  1.000  0.500       121        43 ' '
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0364P)²+1.9891P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         13678
_refine_ls_number_parameters     575
_refine_ls_number_restraints     66
_refine_ls_R_factor_all          0.0548
_refine_ls_R_factor_gt           0.0396
_refine_ls_wR_factor_ref         0.0962
_refine_ls_wR_factor_gt          0.0894
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_restrained_S_all      1.045
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.94435(2) 0.69238(2) 0.52924(2) 0.01042(5) Uani 1 1 d . . . . .
Cl1 Cl 0.76572(4) 0.77569(3) 0.54592(2) 0.01707(8) Uani 1 1 d . . . . .
Cl4 Cl 0.47748(5) 0.58244(5) 0.42372(3) 0.03811(12) Uani 1 1 d . . . . .
Cl5 Cl 0.34244(5) 0.40071(6) 0.29750(3) 0.04530(14) Uani 1 1 d . . . . .
N1 N 1.09540(12) 0.81267(11) 0.60009(6) 0.0133(2) Uani 1 1 d . . . . .
N2 N 0.98046(12) 0.78010(11) 0.45941(6) 0.0128(2) Uani 1 1 d . . . . .
N3 N 0.94394(12) 0.58510(11) 0.59488(6) 0.0123(2) Uani 1 1 d . . . . .
N4 N 0.83067(12) 0.55284(11) 0.45396(6) 0.0117(2) Uani 1 1 d . . . . .
C1 C 1.17542(15) 0.91259(14) 0.59103(8) 0.0159(3) Uani 1 1 d . . . . .
C2 C 1.16851(15) 0.94457(14) 0.53015(8) 0.0169(3) Uani 1 1 d . . . . .
H52 H 1.2320 1.0135 0.5300 0.020 Uiso 1 1 calc R U . . .
C3 C 1.07638(15) 0.88404(13) 0.46952(8) 0.0152(3) Uani 1 1 d . . . . .
C4 C 0.90463(14) 0.75767(13) 0.39317(7) 0.0133(3) Uani 1 1 d . . . . .
C5 C 0.80116(14) 0.65641(13) 0.36001(7) 0.0129(3) Uani 1 1 d . . . . .
C6 C 0.72548(15) 0.65245(13) 0.28944(7) 0.0140(3) Uani 1 1 d . . . . .
C7 C 0.59823(15) 0.66794(13) 0.27519(8) 0.0145(3) Uani 1 1 d . . . . .
H1 H 0.5561 0.6719 0.3095 0.017 Uiso 1 1 calc R U . . .
C8 C 0.53192(14) 0.67774(13) 0.21081(8) 0.0146(3) Uani 1 1 d . . . . .
C9 C 0.39262(15) 0.69654(15) 0.19284(8) 0.0188(3) Uani 1 1 d . . . . .
C10 C 0.3877(2) 0.80419(19) 0.15898(10) 0.0323(4) Uani 1 1 d . . . . .
H4 H 0.4082 0.7855 0.1163 0.048 Uiso 1 1 calc R U . . .
H2 H 0.4520 0.8768 0.1888 0.048 Uiso 1 1 calc R U . . .
H3 H 0.2998 0.8190 0.1502 0.048 Uiso 1 1 calc R U . . .
C11 C 0.29917(18) 0.58140(19) 0.14423(11) 0.0350(5) Uani 1 1 d . . . . .
H6 H 0.2101 0.5933 0.1319 0.052 Uiso 1 1 calc R U . . .
H5 H 0.3008 0.5128 0.1661 0.052 Uiso 1 1 calc R U . . .
H7 H 0.3268 0.5643 0.1036 0.052 Uiso 1 1 calc R U . . .
C12 C 0.34543(17) 0.72366(17) 0.25505(9) 0.0250(4) Uani 1 1 d . . . . .
H10 H 0.2576 0.7382 0.2415 0.038 Uiso 1 1 calc R U . . .
H8 H 0.4059 0.7960 0.2872 0.038 Uiso 1 1 calc R U . . .
H9 H 0.3426 0.6541 0.2762 0.038 Uiso 1 1 calc R U . . .
C13 C 0.59761(15) 0.67062(14) 0.16199(8) 0.0161(3) Uani 1 1 d . . . . .
H21 H 0.5539 0.6776 0.1182 0.019 Uiso 1 1 calc R U . . .
C14 C 0.72454(15) 0.65368(14) 0.17466(8) 0.0157(3) Uani 1 1 d . . . . .
C15 C 0.78676(15) 0.64329(14) 0.23914(8) 0.0156(3) Uani 1 1 d . . . . .
H11 H 0.8724 0.6297 0.2489 0.019 Uiso 1 1 calc R U . . .
C16 C 0.79526(16) 0.65631(16) 0.12062(8) 0.0198(3) Uani 1 1 d . . . . .
C17 C 0.71210(19) 0.56642(18) 0.05461(9) 0.0274(4) Uani 1 1 d . . . . .
H14 H 0.6986 0.4837 0.0619 0.041 Uiso 1 1 calc R U . . .
H12 H 0.7574 0.5720 0.0202 0.041 Uiso 1 1 calc R U . . .
H13 H 0.6271 0.5861 0.0395 0.041 Uiso 1 1 calc R U . . .
C18 C 0.92766(19) 0.6236(2) 0.14225(10) 0.0326(4) Uani 1 1 d . . . . .
H16 H 0.9848 0.6831 0.1830 0.049 Uiso 1 1 calc R U . . .
H15 H 0.9687 0.6244 0.1060 0.049 Uiso 1 1 calc R U . . .
H17 H 0.9141 0.5424 0.1516 0.049 Uiso 1 1 calc R U . . .
C19 C 0.82032(18) 0.78616(17) 0.10971(9) 0.0270(4) Uani 1 1 d . . . . .
H20 H 0.7367 0.8086 0.0956 0.040 Uiso 1 1 calc R U . . .
H18 H 0.8643 0.7902 0.0747 0.040 Uiso 1 1 calc R U . . .
H19 H 0.8760 0.8426 0.1519 0.040 Uiso 1 1 calc R U . . .
C20 C 0.77333(14) 0.55803(13) 0.38873(7) 0.0128(3) Uani 1 1 d . . . . .
C21 C 0.68676(15) 0.44253(14) 0.35208(8) 0.0155(3) Uani 1 1 d . . . . .
H22 H 0.6346 0.4227 0.3063 0.019 Uiso 1 1 calc R U . . .
C22 C 0.69344(15) 0.36725(14) 0.39493(8) 0.0156(3) Uani 1 1 d . . . . .
H23 H 0.6487 0.2840 0.3846 0.019 Uiso 1 1 calc R U . . .
C23 C 0.78073(14) 0.43681(13) 0.45887(7) 0.0129(3) Uani 1 1 d . . . . .
C24 C 0.80445(14) 0.39489(13) 0.51737(8) 0.0142(3) Uani 1 1 d . . . . .
H49 H 0.7675 0.3116 0.5139 0.017 Uiso 1 1 calc R U . . .
C25 C 0.87792(14) 0.46483(13) 0.58067(8) 0.0133(3) Uani 1 1 d . . . . .
C26 C 0.89086(15) 0.42288(14) 0.64161(8) 0.0167(3) Uani 1 1 d . . . . .
H48 H 0.8551 0.3434 0.6454 0.020 Uiso 1 1 calc R U . . .
C27 C 0.96389(15) 0.51826(14) 0.69285(8) 0.0165(3) Uani 1 1 d . . . . .
H47 H 0.9876 0.5183 0.7394 0.020 Uiso 1 1 calc R U . . .
C28 C 0.99891(14) 0.61935(14) 0.66395(7) 0.0136(3) Uani 1 1 d . . . . .
C29 C 1.08507(14) 0.73017(14) 0.69977(7) 0.0148(3) Uani 1 1 d . . . . .
C30 C 1.14354(15) 0.74782(14) 0.77419(7) 0.0153(3) Uani 1 1 d . . . . .
C31 C 1.06741(15) 0.75632(14) 0.81824(8) 0.0162(3) Uani 1 1 d . . . . .
H44 H 0.9765 0.7515 0.8010 0.019 Uiso 1 1 calc R U . . .
C32 C 1.12348(15) 0.77175(14) 0.88714(8) 0.0161(3) Uani 1 1 d . . . . .
C33 C 1.25788(15) 0.77866(14) 0.91099(8) 0.0161(3) Uani 1 1 d . . . . .
H34 H 1.2968 0.7884 0.9579 0.019 Uiso 1 1 calc R U . . .
C34 C 1.33624(14) 0.77173(14) 0.86857(7) 0.0144(3) Uani 1 1 d . . . . .
C35 C 1.48395(15) 0.78381(14) 0.89414(8) 0.0164(3) Uani 1 1 d . . . . .
C36 C 1.55522(18) 0.89584(17) 0.87654(10) 0.0293(4) Uani 1 1 d . . . . .
H24 H 1.6499 0.9035 0.8919 0.044 Uiso 1 1 calc R U . . .
H26 H 1.5347 0.9685 0.8988 0.044 Uiso 1 1 calc R U . . .
H25 H 1.5267 0.8872 0.8276 0.044 Uiso 1 1 calc R U . . .
C37 C 1.53299(18) 0.8005(2) 0.97054(9) 0.0323(4) Uani 1 1 d . . . . .
H27 H 1.6282 0.8109 0.9848 0.048 Uiso 1 1 calc R U . . .
H29 H 1.4910 0.7288 0.9833 0.048 Uiso 1 1 calc R U . . .
H28 H 1.5112 0.8726 0.9926 0.048 Uiso 1 1 calc R U . . .
C38 C 1.51801(17) 0.67053(17) 0.86093(11) 0.0314(4) Uani 1 1 d . . . . .
H31 H 1.4976 0.6646 0.8123 0.047 Uiso 1 1 calc R U . . .
H32 H 1.4667 0.5982 0.8692 0.047 Uiso 1 1 calc R U . . .
H30 H 1.6116 0.6761 0.8799 0.047 Uiso 1 1 calc R U . . .
C39 C 1.27633(15) 0.75526(14) 0.79956(8) 0.0157(3) Uani 1 1 d . . . . .
H33 H 1.3276 0.7490 0.7694 0.019 Uiso 1 1 calc R U . . .
C40 C 1.04495(16) 0.78133(16) 0.93786(8) 0.0196(3) Uani 1 1 d . . . . .
C41 C 1.11209(18) 0.89576(18) 0.99418(9) 0.0291(4) Uani 1 1 d . . . . .
H37 H 1.1211 0.9671 0.9746 0.044 Uiso 1 1 calc R U . . .
H36 H 1.1990 0.8891 1.0189 0.044 Uiso 1 1 calc R U . . .
H35 H 1.0591 0.9043 1.0251 0.044 Uiso 1 1 calc R U . . .
C42 C 1.0405(2) 0.66941(19) 0.96863(10) 0.0326(4) Uani 1 1 d . . . . .
H40 H 0.9927 0.6760 1.0021 0.049 Uiso 1 1 calc R U . . .
H38 H 1.1300 0.6649 0.9904 0.049 Uiso 1 1 calc R U . . .
H39 H 0.9959 0.5958 0.9330 0.049 Uiso 1 1 calc R U . . .
C43 C 0.90457(17) 0.7876(2) 0.90517(9) 0.0297(4) Uani 1 1 d . . . . .
H41 H 0.8584 0.7944 0.9394 0.045 Uiso 1 1 calc R U . . .
H42 H 0.8593 0.7137 0.8699 0.045 Uiso 1 1 calc R U . . .
H43 H 0.9059 0.8587 0.8853 0.045 Uiso 1 1 calc R U . . .
C44 C 1.13192(14) 0.81889(14) 0.66864(7) 0.0146(3) Uani 1 1 d . . . . .
C45 C 1.23405(16) 0.92767(14) 0.70244(8) 0.0191(3) Uani 1 1 d . . . . .
H45 H 1.2741 0.9553 0.7497 0.023 Uiso 1 1 calc R U . . .
C46 C 1.26224(16) 0.98320(14) 0.65449(8) 0.0192(3) Uani 1 1 d . . . . .
H46 H 1.3275 1.0556 0.6617 0.023 Uiso 1 1 calc R U . . .
C47 C 0.95481(16) 0.84993(14) 0.36205(8) 0.0169(3) Uani 1 1 d . . . . .
H50 H 0.9193 0.8564 0.3171 0.020 Uiso 1 1 calc R U . . .
C48 C 1.06207(16) 0.92598(14) 0.40857(8) 0.0190(3) Uani 1 1 d . . . . .
H51 H 1.1174 0.9943 0.4020 0.023 Uiso 1 1 calc R U . . .
C50 C 0.3862(2) 0.43225(18) 0.38688(12) 0.0343(5) Uani 1 1 d . . . . .
H50A H 0.3057 0.4182 0.4010 0.041 Uiso 1 1 calc R U . . .
H50B H 0.4383 0.3757 0.4033 0.041 Uiso 1 1 calc R U . . .
C49A C 1.2686(3) 1.0529(4) 0.30860(17) 0.0407(6) Uani 0.652(4) 1 d D U P A 1
H49A H 1.2648 0.9992 0.3404 0.049 Uiso 0.652(4) 1 calc R U P A 1
H49B H 1.2531 1.1304 0.3296 0.049 Uiso 0.652(4) 1 calc R U P A 1
Cl2A Cl 1.1383(3) 0.9881(3) 0.23806(13) 0.0685(7) Uani 0.652(4) 1 d D U P A 1
Cl3A Cl 1.4275(2) 1.0844(3) 0.30451(16) 0.0311(4) Uani 0.652(4) 1 d D U P A 1
C49B C 1.2457(5) 1.1103(6) 0.2852(3) 0.0407(6) Uani 0.348(4) 1 d D U P A 2
H49C H 1.2134 1.1105 0.3250 0.049 Uiso 0.348(4) 1 calc R U P A 2
H49D H 1.2434 1.1887 0.2721 0.049 Uiso 0.348(4) 1 calc R U P A 2
Cl2B Cl 1.1506(5) 0.9935(5) 0.22063(19) 0.0491(8) Uani 0.348(4) 1 d D U P A 2
Cl3B Cl 1.4027(5) 1.0915(7) 0.3040(4) 0.0501(12) Uani 0.348(4) 1 d D U P A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn1 N2 1.9995(13) . ?
Mn1 N4 2.0040(12) . ?
Mn1 N3 2.0060(12) . ?
Mn1 N1 2.0099(13) . ?
Mn1 Cl1 2.4000(4) . ?
Cl4 C50 1.756(2) . ?
Cl5 C50 1.777(2) . ?
N1 C1 1.3792(19) . ?
N1 C44 1.3838(19) . ?
N2 C3 1.3776(19) . ?
N2 C4 1.3812(19) . ?
N3 C25 1.3778(19) . ?
N3 C28 1.3808(19) . ?
N4 C20 1.3744(19) . ?
N4 C23 1.3760(18) . ?
C1 C2 1.383(2) . ?
C1 C46 1.429(2) . ?
C2 C3 1.380(2) . ?
C2 H52 0.9500 . ?
C3 C48 1.431(2) . ?
C4 C5 1.394(2) . ?
C4 C47 1.435(2) . ?
C5 C20 1.393(2) . ?
C5 C6 1.494(2) . ?
C6 C15 1.391(2) . ?
C6 C7 1.392(2) . ?
C7 C8 1.400(2) . ?
C7 H1 0.9500 . ?
C8 C13 1.396(2) . ?
C8 C9 1.532(2) . ?
C9 C11 1.530(2) . ?
C9 C12 1.533(2) . ?
C9 C10 1.534(2) . ?
C10 H4 0.9800 . ?
C10 H2 0.9800 . ?
C10 H3 0.9800 . ?
C11 H6 0.9800 . ?
C11 H5 0.9800 . ?
C11 H7 0.9800 . ?
C12 H10 0.9800 . ?
C12 H8 0.9800 . ?
C12 H9 0.9800 . ?
C13 C14 1.396(2) . ?
C13 H21 0.9500 . ?
C14 C15 1.392(2) . ?
C14 C16 1.532(2) . ?
C15 H11 0.9500 . ?
C16 C17 1.531(2) . ?
C16 C18 1.534(2) . ?
C16 C19 1.535(2) . ?
C17 H14 0.9800 . ?
C17 H12 0.9800 . ?
C17 H13 0.9800 . ?
C18 H16 0.9800 . ?
C18 H15 0.9800 . ?
C18 H17 0.9800 . ?
C19 H20 0.9800 . ?
C19 H18 0.9800 . ?
C19 H19 0.9800 . ?
C20 C21 1.436(2) . ?
C21 C22 1.352(2) . ?
C21 H22 0.9500 . ?
C22 C23 1.434(2) . ?
C22 H23 0.9500 . ?
C23 C24 1.381(2) . ?
C24 C25 1.385(2) . ?
C24 H49 0.9500 . ?
C25 C26 1.432(2) . ?
C26 C27 1.355(2) . ?
C26 H48 0.9500 . ?
C27 C28 1.437(2) . ?
C27 H47 0.9500 . ?
C28 C29 1.392(2) . ?
C29 C44 1.392(2) . ?
C29 C30 1.498(2) . ?
C30 C39 1.388(2) . ?
C30 C31 1.398(2) . ?
C31 C32 1.391(2) . ?
C31 H44 0.9500 . ?
C32 C33 1.402(2) . ?
C32 C40 1.534(2) . ?
C33 C34 1.388(2) . ?
C33 H34 0.9500 . ?
C34 C39 1.398(2) . ?
C34 C35 1.530(2) . ?
C35 C38 1.527(2) . ?
C35 C37 1.528(2) . ?
C35 C36 1.529(2) . ?
C36 H24 0.9800 . ?
C36 H26 0.9800 . ?
C36 H25 0.9800 . ?
C37 H27 0.9800 . ?
C37 H29 0.9800 . ?
C37 H28 0.9800 . ?
C38 H31 0.9800 . ?
C38 H32 0.9800 . ?
C38 H30 0.9800 . ?
C39 H33 0.9500 . ?
C40 C43 1.528(2) . ?
C40 C41 1.531(2) . ?
C40 C42 1.536(3) . ?
C41 H37 0.9800 . ?
C41 H36 0.9800 . ?
C41 H35 0.9800 . ?
C42 H40 0.9800 . ?
C42 H38 0.9800 . ?
C42 H39 0.9800 . ?
C43 H41 0.9800 . ?
C43 H42 0.9800 . ?
C43 H43 0.9800 . ?
C44 C45 1.443(2) . ?
C45 C46 1.353(2) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C47 C48 1.353(2) . ?
C47 H50 0.9500 . ?
C48 H51 0.9500 . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C49A Cl2A 1.711(3) . ?
C49A Cl3A 1.728(3) . ?
C49A H49A 0.9900 . ?
C49A H49B 0.9900 . ?
C49B Cl2B 1.694(4) . ?
C49B Cl3B 1.715(4) . ?
C49B H49C 0.9900 . ?
C49B H49D 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Mn1 N4 87.88(5) . . ?
N2 Mn1 N3 165.57(5) . . ?
N4 Mn1 N3 90.25(5) . . ?
N2 Mn1 N1 90.16(5) . . ?
N4 Mn1 N1 165.14(5) . . ?
N3 Mn1 N1 87.99(5) . . ?
N2 Mn1 Cl1 97.26(4) . . ?
N4 Mn1 Cl1 94.54(4) . . ?
N3 Mn1 Cl1 97.15(4) . . ?
N1 Mn1 Cl1 100.32(4) . . ?
C1 N1 C44 106.07(12) . . ?
C1 N1 Mn1 126.75(10) . . ?
C44 N1 Mn1 126.91(10) . . ?
C3 N2 C4 105.90(12) . . ?
C3 N2 Mn1 126.88(10) . . ?
C4 N2 Mn1 126.78(10) . . ?
C25 N3 C28 106.11(12) . . ?
C25 N3 Mn1 126.57(10) . . ?
C28 N3 Mn1 127.07(10) . . ?
C20 N4 C23 106.00(12) . . ?
C20 N4 Mn1 126.53(10) . . ?
C23 N4 Mn1 126.99(10) . . ?
N1 C1 C2 125.40(14) . . ?
N1 C1 C46 110.13(14) . . ?
C2 C1 C46 124.37(14) . . ?
C3 C2 C1 124.99(14) . . ?
C3 C2 H52 117.5 . . ?
C1 C2 H52 117.5 . . ?
N2 C3 C2 125.73(14) . . ?
N2 C3 C48 110.08(13) . . ?
C2 C3 C48 124.07(14) . . ?
N2 C4 C5 125.39(13) . . ?
N2 C4 C47 109.54(13) . . ?
C5 C4 C47 124.91(14) . . ?
C20 C5 C4 122.30(14) . . ?
C20 C5 C6 120.23(13) . . ?
C4 C5 C6 117.32(13) . . ?
C15 C6 C7 120.14(14) . . ?
C15 C6 C5 119.41(13) . . ?
C7 C6 C5 120.23(13) . . ?
C6 C7 C8 120.57(14) . . ?
C6 C7 H1 119.7 . . ?
C8 C7 H1 119.7 . . ?
C13 C8 C7 117.64(14) . . ?
C13 C8 C9 119.76(14) . . ?
C7 C8 C9 122.60(14) . . ?
C11 C9 C8 109.03(13) . . ?
C11 C9 C12 108.60(15) . . ?
C8 C9 C12 112.28(13) . . ?
C11 C9 C10 109.33(16) . . ?
C8 C9 C10 109.85(14) . . ?
C12 C9 C10 107.70(14) . . ?
C9 C10 H4 109.5 . . ?
C9 C10 H2 109.5 . . ?
H4 C10 H2 109.5 . . ?
C9 C10 H3 109.5 . . ?
H4 C10 H3 109.5 . . ?
H2 C10 H3 109.5 . . ?
C9 C11 H6 109.5 . . ?
C9 C11 H5 109.5 . . ?
H6 C11 H5 109.5 . . ?
C9 C11 H7 109.5 . . ?
H6 C11 H7 109.5 . . ?
H5 C11 H7 109.5 . . ?
C9 C12 H10 109.5 . . ?
C9 C12 H8 109.5 . . ?
H10 C12 H8 109.5 . . ?
C9 C12 H9 109.5 . . ?
H10 C12 H9 109.5 . . ?
H8 C12 H9 109.5 . . ?
C14 C13 C8 122.98(14) . . ?
C14 C13 H21 118.5 . . ?
C8 C13 H21 118.5 . . ?
C15 C14 C13 117.65(14) . . ?
C15 C14 C16 121.70(14) . . ?
C13 C14 C16 120.49(14) . . ?
C6 C15 C14 120.98(14) . . ?
C6 C15 H11 119.5 . . ?
C14 C15 H11 119.5 . . ?
C17 C16 C14 110.77(14) . . ?
C17 C16 C18 107.96(15) . . ?
C14 C16 C18 111.99(13) . . ?
C17 C16 C19 110.14(14) . . ?
C14 C16 C19 107.72(14) . . ?
C18 C16 C19 108.24(15) . . ?
C16 C17 H14 109.5 . . ?
C16 C17 H12 109.5 . . ?
H14 C17 H12 109.5 . . ?
C16 C17 H13 109.5 . . ?
H14 C17 H13 109.5 . . ?
H12 C17 H13 109.5 . . ?
C16 C18 H16 109.5 . . ?
C16 C18 H15 109.5 . . ?
H16 C18 H15 109.5 . . ?
C16 C18 H17 109.5 . . ?
H16 C18 H17 109.5 . . ?
H15 C18 H17 109.5 . . ?
C16 C19 H20 109.5 . . ?
C16 C19 H18 109.5 . . ?
H20 C19 H18 109.5 . . ?
C16 C19 H19 109.5 . . ?
H20 C19 H19 109.5 . . ?
H18 C19 H19 109.5 . . ?
N4 C20 C5 125.89(13) . . ?
N4 C20 C21 109.83(13) . . ?
C5 C20 C21 124.10(14) . . ?
C22 C21 C20 107.14(13) . . ?
C22 C21 H22 126.4 . . ?
C20 C21 H22 126.4 . . ?
C21 C22 C23 107.06(13) . . ?
C21 C22 H23 126.5 . . ?
C23 C22 H23 126.5 . . ?
N4 C23 C24 125.38(13) . . ?
N4 C23 C22 109.92(13) . . ?
C24 C23 C22 124.59(14) . . ?
C23 C24 C25 125.07(14) . . ?
C23 C24 H49 117.5 . . ?
C25 C24 H49 117.5 . . ?
N3 C25 C24 125.64(13) . . ?
N3 C25 C26 110.10(13) . . ?
C24 C25 C26 124.20(14) . . ?
C27 C26 C25 106.88(14) . . ?
C27 C26 H48 126.6 . . ?
C25 C26 H48 126.6 . . ?
C26 C27 C28 107.57(14) . . ?
C26 C27 H47 126.2 . . ?
C28 C27 H47 126.2 . . ?
N3 C28 C29 125.67(14) . . ?
N3 C28 C27 109.32(13) . . ?
C29 C28 C27 124.74(14) . . ?
C44 C29 C28 122.90(14) . . ?
C44 C29 C30 118.28(14) . . ?
C28 C29 C30 118.30(14) . . ?
C39 C30 C31 119.60(14) . . ?
C39 C30 C29 118.86(14) . . ?
C31 C30 C29 121.54(13) . . ?
C32 C31 C30 120.61(14) . . ?
C32 C31 H44 119.7 . . ?
C30 C31 H44 119.7 . . ?
C31 C32 C33 118.24(14) . . ?
C31 C32 C40 122.97(14) . . ?
C33 C32 C40 118.79(14) . . ?
C34 C33 C32 122.46(14) . . ?
C34 C33 H34 118.8 . . ?
C32 C33 H34 118.8 . . ?
C33 C34 C39 117.71(14) . . ?
C33 C34 C35 123.04(13) . . ?
C39 C34 C35 119.24(14) . . ?
C38 C35 C37 108.56(15) . . ?
C38 C35 C36 109.71(15) . . ?
C37 C35 C36 107.53(15) . . ?
C38 C35 C34 109.85(13) . . ?
C37 C35 C34 112.36(13) . . ?
C36 C35 C34 108.79(13) . . ?
C35 C36 H24 109.5 . . ?
C35 C36 H26 109.5 . . ?
H24 C36 H26 109.5 . . ?
C35 C36 H25 109.5 . . ?
H24 C36 H25 109.5 . . ?
H26 C36 H25 109.5 . . ?
C35 C37 H27 109.5 . . ?
C35 C37 H29 109.5 . . ?
H27 C37 H29 109.5 . . ?
C35 C37 H28 109.5 . . ?
H27 C37 H28 109.5 . . ?
H29 C37 H28 109.5 . . ?
C35 C38 H31 109.5 . . ?
C35 C38 H32 109.5 . . ?
H31 C38 H32 109.5 . . ?
C35 C38 H30 109.5 . . ?
H31 C38 H30 109.5 . . ?
H32 C38 H30 109.5 . . ?
C30 C39 C34 121.37(14) . . ?
C30 C39 H33 119.3 . . ?
C34 C39 H33 119.3 . . ?
C43 C40 C41 108.45(15) . . ?
C43 C40 C32 112.25(14) . . ?
C41 C40 C32 109.57(14) . . ?
C43 C40 C42 108.58(15) . . ?
C41 C40 C42 108.97(15) . . ?
C32 C40 C42 108.98(14) . . ?
C40 C41 H37 109.5 . . ?
C40 C41 H36 109.5 . . ?
H37 C41 H36 109.5 . . ?
C40 C41 H35 109.5 . . ?
H37 C41 H35 109.5 . . ?
H36 C41 H35 109.5 . . ?
C40 C42 H40 109.5 . . ?
C40 C42 H38 109.5 . . ?
H40 C42 H38 109.5 . . ?
C40 C42 H39 109.5 . . ?
H40 C42 H39 109.5 . . ?
H38 C42 H39 109.5 . . ?
C40 C43 H41 109.5 . . ?
C40 C43 H42 109.5 . . ?
H41 C43 H42 109.5 . . ?
C40 C43 H43 109.5 . . ?
H41 C43 H43 109.5 . . ?
H42 C43 H43 109.5 . . ?
N1 C44 C29 125.61(14) . . ?
N1 C44 C45 109.14(13) . . ?
C29 C44 C45 125.08(14) . . ?
C46 C45 C44 107.41(14) . . ?
C46 C45 H45 126.3 . . ?
C44 C45 H45 126.3 . . ?
C45 C46 C1 107.19(14) . . ?
C45 C46 H46 126.4 . . ?
C1 C46 H46 126.4 . . ?
C48 C47 C4 107.39(14) . . ?
C48 C47 H50 126.3 . . ?
C4 C47 H50 126.3 . . ?
C47 C48 C3 107.04(14) . . ?
C47 C48 H51 126.5 . . ?
C3 C48 H51 126.5 . . ?
Cl4 C50 Cl5 112.00(11) . . ?
Cl4 C50 H50A 109.2 . . ?
Cl5 C50 H50A 109.2 . . ?
Cl4 C50 H50B 109.2 . . ?
Cl5 C50 H50B 109.2 . . ?
H50A C50 H50B 107.9 . . ?
Cl2A C49A Cl3A 121.6(2) . . ?
Cl2A C49A H49A 106.9 . . ?
Cl3A C49A H49A 106.9 . . ?
Cl2A C49A H49B 106.9 . . ?
Cl3A C49A H49B 106.9 . . ?
H49A C49A H49B 106.7 . . ?
Cl2B C49B Cl3B 107.8(5) . . ?
Cl2B C49B H49C 110.1 . . ?
Cl3B C49B H49C 110.1 . . ?
Cl2B C49B H49D 110.1 . . ?
Cl3B C49B H49D 110.1 . . ?
H49C C49B H49D 108.5 . . ?

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
C44 N1 C1 C2 -177.16(15) . . . . ?
Mn1 N1 C1 C2 -2.9(2) . . . . ?
C44 N1 C1 C46 -0.64(17) . . . . ?
Mn1 N1 C1 C46 173.66(10) . . . . ?
N1 C1 C2 C3 3.0(3) . . . . ?
C46 C1 C2 C3 -173.02(16) . . . . ?
C4 N2 C3 C2 175.07(15) . . . . ?
Mn1 N2 C3 C2 2.3(2) . . . . ?
C4 N2 C3 C48 -1.13(17) . . . . ?
Mn1 N2 C3 C48 -173.90(10) . . . . ?
C1 C2 C3 N2 -2.7(3) . . . . ?
C1 C2 C3 C48 172.96(16) . . . . ?
C3 N2 C4 C5 175.50(14) . . . . ?
Mn1 N2 C4 C5 -11.7(2) . . . . ?
C3 N2 C4 C47 -0.17(16) . . . . ?
Mn1 N2 C4 C47 172.62(10) . . . . ?
N2 C4 C5 C20 -8.1(2) . . . . ?
C47 C4 C5 C20 166.89(15) . . . . ?
N2 C4 C5 C6 176.24(14) . . . . ?
C47 C4 C5 C6 -8.7(2) . . . . ?
C20 C5 C6 C15 -109.65(17) . . . . ?
C4 C5 C6 C15 66.08(19) . . . . ?
C20 C5 C6 C7 75.65(19) . . . . ?
C4 C5 C6 C7 -108.62(16) . . . . ?
C15 C6 C7 C8 -1.7(2) . . . . ?
C5 C6 C7 C8 172.93(14) . . . . ?
C6 C7 C8 C13 0.4(2) . . . . ?
C6 C7 C8 C9 -179.17(14) . . . . ?
C13 C8 C9 C11 69.3(2) . . . . ?
C7 C8 C9 C11 -111.11(18) . . . . ?
C13 C8 C9 C12 -170.27(15) . . . . ?
C7 C8 C9 C12 9.3(2) . . . . ?
C13 C8 C9 C10 -50.5(2) . . . . ?
C7 C8 C9 C10 129.10(16) . . . . ?
C7 C8 C13 C14 0.4(2) . . . . ?
C9 C8 C13 C14 179.96(14) . . . . ?
C8 C13 C14 C15 0.2(2) . . . . ?
C8 C13 C14 C16 -175.32(15) . . . . ?
C7 C6 C15 C14 2.3(2) . . . . ?
C5 C6 C15 C14 -172.40(14) . . . . ?
C13 C14 C15 C6 -1.5(2) . . . . ?
C16 C14 C15 C6 173.92(14) . . . . ?
C15 C14 C16 C17 130.84(16) . . . . ?
C13 C14 C16 C17 -53.9(2) . . . . ?
C15 C14 C16 C18 10.3(2) . . . . ?
C13 C14 C16 C18 -174.44(16) . . . . ?
C15 C14 C16 C19 -108.65(17) . . . . ?
C13 C14 C16 C19 66.65(19) . . . . ?
C23 N4 C20 C5 -175.89(14) . . . . ?
Mn1 N4 C20 C5 11.6(2) . . . . ?
C23 N4 C20 C21 -0.53(16) . . . . ?
Mn1 N4 C20 C21 -173.00(10) . . . . ?
C4 C5 C20 N4 8.2(2) . . . . ?
C6 C5 C20 N4 -176.34(13) . . . . ?
C4 C5 C20 C21 -166.57(14) . . . . ?
C6 C5 C20 C21 8.9(2) . . . . ?
N4 C20 C21 C22 -0.90(17) . . . . ?
C5 C20 C21 C22 174.56(14) . . . . ?
C20 C21 C22 C23 1.88(17) . . . . ?
C20 N4 C23 C24 -174.73(14) . . . . ?
Mn1 N4 C23 C24 -2.3(2) . . . . ?
C20 N4 C23 C22 1.71(16) . . . . ?
Mn1 N4 C23 C22 174.14(10) . . . . ?
C21 C22 C23 N4 -2.30(17) . . . . ?
C21 C22 C23 C24 174.17(14) . . . . ?
N4 C23 C24 C25 2.9(2) . . . . ?
C22 C23 C24 C25 -173.07(15) . . . . ?
C28 N3 C25 C24 177.63(14) . . . . ?
Mn1 N3 C25 C24 3.2(2) . . . . ?
C28 N3 C25 C26 0.31(16) . . . . ?
Mn1 N3 C25 C26 -174.14(10) . . . . ?
C23 C24 C25 N3 -3.3(2) . . . . ?
C23 C24 C25 C26 173.62(15) . . . . ?
N3 C25 C26 C27 0.53(18) . . . . ?
C24 C25 C26 C27 -176.84(14) . . . . ?
C25 C26 C27 C28 -1.11(17) . . . . ?
C25 N3 C28 C29 173.27(14) . . . . ?
Mn1 N3 C28 C29 -12.3(2) . . . . ?
C25 N3 C28 C27 -1.00(16) . . . . ?
Mn1 N3 C28 C27 173.42(10) . . . . ?
C26 C27 C28 N3 1.35(17) . . . . ?
C26 C27 C28 C29 -172.98(15) . . . . ?
N3 C28 C29 C44 -3.5(2) . . . . ?
C27 C28 C29 C44 169.91(14) . . . . ?
N3 C28 C29 C30 -175.12(13) . . . . ?
C27 C28 C29 C30 -1.7(2) . . . . ?
C44 C29 C30 C39 -61.1(2) . . . . ?
C28 C29 C30 C39 110.90(17) . . . . ?
C44 C29 C30 C31 119.19(17) . . . . ?
C28 C29 C30 C31 -68.8(2) . . . . ?
C39 C30 C31 C32 -0.2(2) . . . . ?
C29 C30 C31 C32 179.49(14) . . . . ?
C30 C31 C32 C33 0.1(2) . . . . ?
C30 C31 C32 C40 -179.84(15) . . . . ?
C31 C32 C33 C34 0.6(2) . . . . ?
C40 C32 C33 C34 -179.50(15) . . . . ?
C32 C33 C34 C39 -1.1(2) . . . . ?
C32 C33 C34 C35 177.68(15) . . . . ?
C33 C34 C35 C38 122.55(17) . . . . ?
C39 C34 C35 C38 -58.7(2) . . . . ?
C33 C34 C35 C37 1.6(2) . . . . ?
C39 C34 C35 C37 -179.67(15) . . . . ?
C33 C34 C35 C36 -117.35(17) . . . . ?
C39 C34 C35 C36 61.38(19) . . . . ?
C31 C30 C39 C34 -0.3(2) . . . . ?
C29 C30 C39 C34 179.98(14) . . . . ?
C33 C34 C39 C30 0.9(2) . . . . ?
C35 C34 C39 C30 -177.87(14) . . . . ?
C31 C32 C40 C43 -7.0(2) . . . . ?
C33 C32 C40 C43 173.09(15) . . . . ?
C31 C32 C40 C41 -127.54(17) . . . . ?
C33 C32 C40 C41 52.5(2) . . . . ?
C31 C32 C40 C42 113.32(18) . . . . ?
C33 C32 C40 C42 -66.61(19) . . . . ?
C1 N1 C44 C29 -173.62(15) . . . . ?
Mn1 N1 C44 C29 12.1(2) . . . . ?
C1 N1 C44 C45 1.90(16) . . . . ?
Mn1 N1 C44 C45 -172.38(10) . . . . ?
C28 C29 C44 N1 3.6(2) . . . . ?
C30 C29 C44 N1 175.20(14) . . . . ?
C28 C29 C44 C45 -171.25(15) . . . . ?
C30 C29 C44 C45 0.4(2) . . . . ?
N1 C44 C45 C46 -2.54(18) . . . . ?
C29 C44 C45 C46 173.01(15) . . . . ?
C44 C45 C46 C1 2.06(18) . . . . ?
N1 C1 C46 C45 -0.94(19) . . . . ?
C2 C1 C46 C45 175.62(16) . . . . ?
N2 C4 C47 C48 1.45(18) . . . . ?
C5 C4 C47 C48 -174.24(15) . . . . ?
C4 C47 C48 C3 -2.07(18) . . . . ?
N2 C3 C48 C47 2.06(18) . . . . ?
C2 C3 C48 C47 -174.21(15) . . . . ?

_refine_diff_density_max         0.777
_refine_diff_density_min         -0.732
_refine_diff_density_rms         0.063



####################################################################### 
# 
# 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_mndiad
_database_code_depnum_ccdc_archive 'CCDC 1836584'
loop_
_audit_author_name
_audit_author_address
'Jyoti Rai'
;iiser bhopal
India
;
_audit_update_record             
;
2019-03-25 deposited with the CCDC.	2019-04-02 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT026_mndiad              
;
PROBLEM: Ratio Observed / Unique Reflections (too) Low ..        39% Check 
RESPONSE: Few scans were removed during data integration 
because of very low diffraction intensity.
;
_vrf_PLAT084_mndiad              
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.42 Report
RESPONSE: Weakly diffracting crystal leading to relatively poor data of
challenging sample.
;
_vrf_PLAT341_mndiad              
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.01719 Ang.  
RESPONSE: Thermal restraints were employed in refinement to treat 
weak data for a better structural model.
;
_vrf_PLAT934_mndiad              
;
PROBLEM: Number of (Iobs-Icalc)/SigmaW > 10 Outliers ....          2 Check 
RESPONSE: A consequence of weak crystallinity of the sample.
Different weighting scheme of SHELX and PLATON also can lead to some
differences.
;
# end Validation Reply Form
_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'2(C79 H59 Cl2 F10 Mn2 N8), C5 H12, 2(C H2 Cl2) [+ solvent]'
_chemical_formula_sum            'C165 H134 Cl8 F20 Mn4 N16 [+ solvent]'
_chemical_formula_weight         3224.23

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   13.9093(6)
_cell_length_b                   24.1335(10)
_cell_length_c                   27.9860(11)
_cell_angle_alpha                113.583(2)
_cell_angle_beta                 93.214(3)
_cell_angle_gamma                102.331(3)
_cell_volume                     8305.4(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    8250
_cell_measurement_theta_min      2.28
_cell_measurement_theta_max      18.16

_exptl_crystal_description       block
_exptl_crystal_colour            purple
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.289
_exptl_crystal_F_000             3304
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.360
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    0.502
_shelx_estimated_absorpt_T_min   0.840
_shelx_estimated_absorpt_T_max   0.942
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6110
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            108215
_diffrn_reflns_av_unetI/netI     0.1796
_diffrn_reflns_av_R_equivalents  0.1087
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         1.484
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measured_fraction_theta_full 0.969
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_Laue_measured_fraction_full 0.969
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_point_group_measured_fraction_full 0.969
_reflns_number_total             28361
_reflns_number_gt                10948
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    
'PLATON(Spek, 2009) and Mercury (Macrae et al., 2008)'
_computing_publication_material  'WINGX (Farrugia, 2014) and PLATON'
_refine_special_details          
;
Two DCM and one pentane crystallization solvent molecules were modelled in the refinemnt.
Remaining higly disordered guest solvents (probably four pentane molecules in the unit cell) 
with diffuse electron density could not be modelled explicitly and hence removed by 
PLATON_SQUEEZE. For details of PLATON_SQUEEZE (loop), see at the end of this file. 
Geometrical and thermal restraints were employed in the refinement to treat weakly 
diffracting crystal.
loop_
  _platon_squeeze_void_nr
  _platon_squeeze_void_average_x
  _platon_squeeze_void_average_y
  _platon_squeeze_void_average_z
  _platon_squeeze_void_volume
  _platon_squeeze_void_count_electrons
  _platon_squeeze_void_content
   1 -0.047  0.912  0.164        28         2 ' '
   2  0.137  0.637  0.500       899       185 ' '
   3  0.046  0.087  0.836        28         2 ' '
   4  0.076  0.573  0.630         6         1 ' '
   5  0.097  0.142  0.250         7         0 ' '
   6  0.468  0.617  0.158        60         8 ' '
   7  0.532  0.383  0.842        60         8 ' '
   8  0.903  0.858  0.750         7         0 ' '
   9  0.924  0.427  0.370         6         1 ' '
# Solvent Accessible Volume =      1105
# Electrons Found in S.A.V. =       207
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         28361
_refine_ls_number_parameters     1822
_refine_ls_number_restraints     3733
_refine_ls_R_factor_all          0.2666
_refine_ls_R_factor_gt           0.1355
_refine_ls_wR_factor_ref         0.4236
_refine_ls_wR_factor_gt          0.3560
_refine_ls_goodness_of_fit_ref   1.159
_refine_ls_restrained_S_all      1.114
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn4 Mn 0.78941(13) 0.38202(7) 0.09838(6) 0.0524(5) Uani 1 1 d . U . . .
Mn1 Mn 0.61454(13) 1.05743(8) 0.90113(6) 0.0569(5) Uani 1 1 d . U . . .
Mn3 Mn 0.73992(14) 0.66754(8) 0.36157(6) 0.0632(6) Uani 1 1 d . U . . .
Mn2 Mn 0.71031(15) 0.81397(8) 0.62063(6) 0.0692(6) Uani 1 1 d . U . . .
Cl3 Cl 0.6204(2) 0.34296(13) 0.10259(10) 0.0604(8) Uani 1 1 d . U . . .
Cl4 Cl 0.8317(2) 0.62358(13) 0.39955(10) 0.0684(9) Uani 1 1 d . U . . .
Cl1 Cl 0.7883(2) 1.09854(14) 0.90684(12) 0.0742(9) Uani 1 1 d . U . . .
Cl2 Cl 0.6307(3) 0.86663(15) 0.58579(10) 0.0828(11) Uani 1 1 d . U . . .
N14 N 0.7801(6) 0.4653(4) 0.1035(3) 0.054(2) Uani 1 1 d . U . . .
N13 N 0.8417(6) 0.4210(4) 0.1765(3) 0.053(2) Uani 1 1 d . U . . .
F1 F 1.1111(7) 0.9480(4) 0.7215(3) 0.119(3) Uani 1 1 d . U . . .
N12 N 0.6500(7) 0.5945(4) 0.3074(3) 0.0562(17) Uani 1 1 d . U . . .
N11 N 0.8315(8) 0.6790(4) 0.3177(3) 0.062(2) Uani 1 1 d . U . . .
N16 N 0.8380(6) 0.3084(4) 0.0929(3) 0.051(2) Uani 1 1 d . U . . .
N5 N 0.6105(8) 0.7941(4) 0.6605(3) 0.065(2) Uani 1 1 d . U . . .
N4 N 0.5561(7) 1.1317(4) 0.9195(3) 0.059(2) Uani 1 1 d . U . . .
N15 N 0.7778(6) 0.3529(4) 0.0197(3) 0.051(2) Uani 1 1 d . U . . .
N7 N 0.8285(8) 0.8070(5) 0.5891(3) 0.067(2) Uani 1 1 d . U . . .
N9 N 0.6298(8) 0.6820(4) 0.3961(3) 0.067(2) Uani 1 1 d . U . . .
N2 N 0.5831(7) 1.0405(4) 0.8247(3) 0.062(2) Uani 1 1 d . U . . .
N10 N 0.7843(8) 0.7552(5) 0.4050(3) 0.071(2) Uani 1 1 d . U . . .
N1 N 0.6339(7) 0.9715(4) 0.8804(3) 0.059(2) Uani 1 1 d . U . . .
F16 F 1.0844(7) 0.8260(4) 0.4641(3) 0.124(3) Uani 1 1 d . U . . .
N8 N 0.6734(8) 0.7262(4) 0.5734(3) 0.064(2) Uani 1 1 d . U . . .
N6 N 0.7918(8) 0.8876(5) 0.6806(3) 0.069(2) Uani 1 1 d . U . . .
F10 F 0.3649(7) 0.6451(5) 0.5148(3) 0.140(4) Uani 1 1 d . U . . .
F11 F 0.4790(8) 0.5180(4) 0.4137(3) 0.144(3) Uani 1 1 d . U . . .
F5 F 0.9732(8) 0.9632(4) 0.5712(3) 0.136(3) Uani 1 1 d . U . . .
N3 N 0.6091(7) 1.0631(4) 0.9743(3) 0.060(2) Uani 1 1 d . U . . .
F6 F 0.4967(7) 0.6143(4) 0.6574(3) 0.135(3) Uani 1 1 d . U . . .
C112 C 0.7601(8) 0.3858(5) -0.0092(4) 0.051(2) Uani 1 1 d . U . . .
F9 F 0.1979(7) 0.5563(5) 0.4979(4) 0.162(4) Uani 1 1 d . U . . .
C34 C 0.9140(11) 0.8480(6) 0.5974(4) 0.070(3) Uani 1 1 d . U . . .
C113 C 0.7590(8) 0.4479(5) 0.0102(4) 0.050(2) Uani 1 1 d . U . . .
C117 C 0.7764(8) 0.5162(5) 0.1506(4) 0.055(3) Uani 1 1 d . U . . .
C114 C 0.7684(8) 0.4851(5) 0.0640(4) 0.056(3) Uani 1 1 d . U . . .
F15 F 0.3233(6) 0.5664(5) 0.2904(4) 0.146(4) Uani 1 1 d . U . . .
C95 C 0.5592(9) 0.5629(5) 0.3112(4) 0.0591(19) Uani 1 1 d . U . . .
C98 C 0.7932(8) 0.5190(5) 0.2006(4) 0.054(3) Uani 1 1 d . U . . .
F8 F 0.1746(8) 0.4926(5) 0.5630(5) 0.161(4) Uani 1 1 d . U . . .
C88 C 0.7717(9) 0.5720(5) 0.2468(4) 0.052(2) Uani 1 1 d . U . . .
C107 C 0.8230(8) 0.2521(5) 0.0458(4) 0.060(3) Uani 1 1 d . U . . .
C90 C 0.6051(8) 0.4974(5) 0.2374(4) 0.0599(19) Uani 1 1 d . U . . .
H90 H 0.606269 0.462319 0.205918 0.072 Uiso 1 1 calc R U . . .
C115 C 0.7670(8) 0.5484(5) 0.0856(4) 0.063(3) Uani 1 1 d . U . . .
H115 H 0.765872 0.573819 0.067080 0.075 Uiso 1 1 calc R U . . .
C84 C 0.9173(10) 0.7252(6) 0.3302(4) 0.066(3) Uani 1 1 d . U . . .
C100 C 0.8665(8) 0.4863(5) 0.2651(4) 0.054(3) Uani 1 1 d . U . . .
H100 H 0.864472 0.520556 0.297034 0.065 Uiso 1 1 calc R U . . .
C91 C 0.5307(9) 0.5024(5) 0.2676(4) 0.0602(19) Uani 1 1 d . U . . .
H91 H 0.470534 0.471185 0.260827 0.072 Uiso 1 1 calc R U . . .
C101 C 0.9053(8) 0.4376(5) 0.2596(4) 0.063(3) Uani 1 1 d . U . . .
H101 H 0.938604 0.432151 0.287407 0.076 Uiso 1 1 calc R U . . .
C21 C 0.6590(10) 0.8971(6) 0.7349(4) 0.065(3) Uani 1 1 d . U . . .
C22 C 0.5938(10) 0.8405(6) 0.7075(4) 0.065(3) Uani 1 1 d . U . . .
C99 C 0.8287(8) 0.4750(5) 0.2120(4) 0.053(3) Uani 1 1 d . U . . .
C39 C 0.7522(10) 0.9205(6) 0.7248(4) 0.067(3) Uani 1 1 d . U . . .
C89 C 0.6815(9) 0.5554(5) 0.2623(4) 0.0559(18) Uani 1 1 d . U . . .
F19 F 0.9812(8) 0.8514(5) 0.3133(4) 0.160(4) Uani 1 1 d . U . . .
C93 C 0.5390(11) 0.6448(6) 0.3926(4) 0.071(3) Uani 1 1 d . U . . .
C85 C 0.9808(10) 0.7068(5) 0.2933(4) 0.072(3) Uani 1 1 d . U . . .
H85 H 1.044182 0.731459 0.293528 0.086 Uiso 1 1 calc R U . . .
C87 C 0.8433(10) 0.6277(6) 0.2700(4) 0.060(2) Uani 1 1 d . U . . .
C116 C 0.7677(8) 0.5661(5) 0.1388(4) 0.062(3) Uani 1 1 d . U . . .
H116 H 0.762968 0.605777 0.163556 0.074 Uiso 1 1 calc R U . . .
C31 C 0.8285(11) 0.7535(6) 0.5453(4) 0.070(3) Uani 1 1 d . U . . .
C102 C 0.8874(8) 0.3953(5) 0.2043(4) 0.056(3) Uani 1 1 d . U . . .
C30 C 0.7384(11) 0.7071(6) 0.5376(4) 0.071(3) Uani 1 1 d . U . . .
C36 C 0.8792(11) 0.9242(6) 0.6807(4) 0.070(3) Uani 1 1 d . U . . .
C110 C 0.7471(9) 0.2866(6) -0.0676(4) 0.067(3) Uani 1 1 d . U . . .
H110 H 0.737170 0.249291 -0.099015 0.081 Uiso 1 1 calc R U . . .
C86 C 0.9358(10) 0.6468(5) 0.2564(4) 0.070(3) Uani 1 1 d . U . . .
H86 H 0.962899 0.622677 0.227026 0.084 Uiso 1 1 calc R U . . .
C35 C 0.9427(10) 0.9075(5) 0.6409(4) 0.068(3) Uani 1 1 d . U . . .
C104 C 0.8849(9) 0.2956(5) 0.1300(4) 0.057(3) Uani 1 1 d . U . . .
C103 C 0.9150(8) 0.3404(5) 0.1838(4) 0.057(3) Uani 1 1 d . U . . .
C10 C 0.5973(9) 0.9900(5) 0.7819(4) 0.060(3) Uani 1 1 d . U . . .
C37 C 0.8989(10) 0.9819(6) 0.7266(4) 0.071(3) Uani 1 1 d . U . . .
H37 H 0.955285 1.016547 0.736305 0.085 Uiso 1 1 calc R U . . .
C27 C 0.5923(11) 0.6781(6) 0.5656(4) 0.072(3) Uani 1 1 d . U . . .
C25 C 0.5292(10) 0.7426(6) 0.6439(4) 0.067(3) Uani 1 1 d . U . . .
F13 F 0.1199(9) 0.4474(5) 0.3647(4) 0.171(4) Uani 1 1 d . U . . .
C106 C 0.8536(9) 0.2056(5) 0.0566(5) 0.076(3) Uani 1 1 d . U . . .
H106 H 0.846900 0.163420 0.032618 0.091 Uiso 1 1 calc R U . . .
C82 C 0.8724(11) 0.7976(6) 0.4103(4) 0.071(3) Uani 1 1 d . U . . .
C33 C 0.9721(11) 0.8186(6) 0.5551(4) 0.072(3) Uani 1 1 d . U . . .
H33 H 1.035898 0.836983 0.549992 0.087 Uiso 1 1 calc R U . . .
C19 C 0.6721(8) 0.9489(5) 0.9135(4) 0.057(3) Uani 1 1 d . U . . .
C6 C 0.6806(8) 0.9753(5) 0.9680(4) 0.060(3) Uani 1 1 d . U . . .
C108 C 0.7874(8) 0.2461(5) -0.0031(4) 0.059(3) Uani 1 1 d . U . . .
H108 H 0.773442 0.205388 -0.031155 0.071 Uiso 1 1 calc R U . . .
C14 C 0.5374(9) 1.1356(6) 0.8326(4) 0.072(3) Uani 1 1 d . U . . .
C15 C 0.5366(8) 1.1615(5) 0.8879(4) 0.056(3) Uani 1 1 d . U . . .
C111 C 0.7418(9) 0.3415(5) -0.0652(4) 0.066(3) Uani 1 1 d . U . . .
H111 H 0.728450 0.350884 -0.094403 0.079 Uiso 1 1 calc R U . . .
C124 C 0.8162(5) 0.5005(4) -0.0969(3) 0.068(3) Uani 1 1 d G U . . .
C125 C 0.7381(6) 0.5266(3) -0.1010(2) 0.069(3) Uani 1 1 d G U . . .
H125 H 0.734497 0.544274 -0.125752 0.083 Uiso 1 1 calc R U . . .
C126 C 0.6652(5) 0.5270(3) -0.0690(3) 0.060(3) Uani 1 1 d G U . . .
C127 C 0.6704(5) 0.5012(4) -0.0328(2) 0.063(3) Uani 1 1 d G U . . .
H127 H 0.620567 0.501520 -0.010933 0.076 Uiso 1 1 calc R U . . .
C128 C 0.7485(5) 0.4751(3) -0.0287(2) 0.055(3) Uani 1 1 d G U . . .
C160 C 0.8215(5) 0.4747(3) -0.0608(3) 0.059(3) Uani 1 1 d G U . . .
H160 H 0.874874 0.456758 -0.057946 0.070 Uiso 1 1 calc R U . . .
C92 C 0.5017(9) 0.5846(6) 0.3524(4) 0.065(3) Uani 1 1 d . U . . .
C40 C 0.7446(5) 0.9585(3) 1.0016(2) 0.060(3) Uani 1 1 d G U . . .
C41 C 0.8217(6) 1.0070(3) 1.0375(3) 0.059(3) Uani 1 1 d G U . . .
H41 H 0.826581 1.048788 1.042196 0.071 Uiso 1 1 calc R U . . .
C42 C 0.8917(5) 0.9944(3) 1.0665(2) 0.064(3) Uani 1 1 d DG U . . .
C43 C 0.8845(5) 0.9333(4) 1.0596(3) 0.072(3) Uani 1 1 d G U . . .
H43 H 0.932346 0.924641 1.079357 0.087 Uiso 1 1 calc R U . . .
C44 C 0.8074(6) 0.8847(3) 1.0237(3) 0.071(3) Uani 1 1 d DG U . . .
C45 C 0.7375(5) 0.8973(3) 0.9947(3) 0.066(3) Uani 1 1 d G U . . .
H45 H 0.684751 0.864123 0.970206 0.079 Uiso 1 1 calc R U . . .
C8 C 0.6465(9) 0.9326(5) 0.8307(4) 0.061(3) Uani 1 1 d . U . . .
C7 C 0.7055(8) 0.8947(5) 0.8826(4) 0.066(3) Uani 1 1 d . U . . .
H7 H 0.735060 0.870591 0.895853 0.079 Uiso 1 1 calc R U . . .
C38 C 0.8233(10) 0.9780(5) 0.7532(4) 0.069(3) Uani 1 1 d . U . . .
H38 H 0.818208 1.009232 0.786317 0.083 Uiso 1 1 calc R U . . .
C149 C 0.4815(9) 0.5099(6) -0.0928(5) 0.087(4) Uani 1 1 d . U . . .
H14A H 0.470323 0.489067 -0.069101 0.130 Uiso 1 1 calc R U . . .
H14B H 0.427782 0.529994 -0.093928 0.130 Uiso 1 1 calc R U . . .
H14C H 0.482520 0.478890 -0.128340 0.130 Uiso 1 1 calc R U . . .
C26 C 0.5208(10) 0.6859(6) 0.5987(4) 0.071(3) Uani 1 1 d . U . . .
C83 C 0.9391(11) 0.7868(6) 0.3759(4) 0.078(3) Uani 1 1 d . U . . .
C29 C 0.6900(10) 0.6409(5) 0.5050(4) 0.072(3) Uani 1 1 d . U . . .
H29 H 0.717150 0.614067 0.477164 0.087 Uiso 1 1 calc R U . . .
F7 F 0.3296(7) 0.5251(4) 0.6412(3) 0.137(3) Uani 1 1 d . U . . .
C23 C 0.5030(10) 0.8155(6) 0.7172(4) 0.073(3) Uani 1 1 d . U . . .
H23 H 0.472081 0.837097 0.745915 0.087 Uiso 1 1 calc R U . . .
C18 C 0.5428(9) 1.1712(5) 0.9699(4) 0.063(3) Uani 1 1 d . U . . .
C20 C 0.6878(8) 0.8847(5) 0.8333(4) 0.063(3) Uani 1 1 d . U . . .
H20 H 0.700421 0.851208 0.803992 0.075 Uiso 1 1 calc R U . . .
C24 C 0.4628(10) 0.7558(6) 0.6806(4) 0.071(3) Uani 1 1 d . U . . .
H24 H 0.401933 0.728446 0.679890 0.085 Uiso 1 1 calc R U . . .
C28 C 0.6011(11) 0.6225(6) 0.5196(4) 0.077(3) Uani 1 1 d . U . . .
H28 H 0.554871 0.582500 0.503646 0.092 Uiso 1 1 calc R U . . .
C109 C 0.7699(8) 0.2927(5) -0.0157(4) 0.058(3) Uani 1 1 d . U . . .
C2 C 0.5811(8) 1.1094(6) 1.0159(4) 0.064(3) Uani 1 1 d . U . . .
C94 C 0.4881(11) 0.6805(6) 0.4349(4) 0.074(3) Uani 1 1 d . U . . .
H94 H 0.422196 0.666148 0.440118 0.089 Uiso 1 1 calc R U . . .
C118 C 0.9720(6) 0.3224(3) 0.2210(3) 0.070(3) Uani 1 1 d G U . . .
C119 C 0.9262(5) 0.3068(4) 0.2584(3) 0.082(3) Uani 1 1 d G U . . .
H119 H 0.859630 0.309340 0.262204 0.099 Uiso 1 1 calc R U . . .
C120 C 0.9779(7) 0.2876(4) 0.2903(3) 0.108(4) Uani 1 1 d G U . . .
C121 C 1.0753(7) 0.2839(4) 0.2848(3) 0.094(4) Uani 1 1 d G U . . .
H121 H 1.110612 0.270755 0.306613 0.113 Uiso 1 1 calc R U . . .
C122 C 1.1211(5) 0.2995(4) 0.2474(3) 0.085(3) Uani 1 1 d G U . . .
C123 C 1.0694(6) 0.3188(3) 0.2155(3) 0.069(3) Uani 1 1 d G U . . .
H123 H 1.100731 0.329439 0.189905 0.083 Uiso 1 1 calc R U . . .
C13 C 0.5532(9) 1.0791(5) 0.8045(4) 0.066(3) Uani 1 1 d . U . . .
C105 C 0.8957(9) 0.2345(5) 0.1099(5) 0.068(3) Uani 1 1 d . U . . .
H105 H 0.926019 0.216091 0.128929 0.082 Uiso 1 1 calc R U . . .
C97 C 0.6390(11) 0.7387(6) 0.4385(4) 0.072(3) Uani 1 1 d . U . . .
C157 C 0.7296(11) 0.7801(6) 0.4436(4) 0.071(3) Uani 1 1 d . U . . .
C5 C 0.6387(9) 1.0277(5) 0.9953(4) 0.062(3) Uani 1 1 d . U . . .
C11 C 0.5790(9) 0.9983(5) 0.7344(4) 0.072(4) Uani 1 1 d . U . . .
H11 H 0.584711 0.970623 0.699815 0.086 Uiso 1 1 calc R U . . .
C12 C 0.5525(9) 1.0516(5) 0.7475(4) 0.074(3) Uani 1 1 d . U . . .
H12 H 0.536070 1.068868 0.723995 0.089 Uiso 1 1 calc R U . . .
C17 C 0.5207(9) 1.2231(5) 0.9689(5) 0.073(3) Uani 1 1 d . U . . .
H17 H 0.510361 1.257256 0.998470 0.088 Uiso 1 1 calc R U . . .
C81 C 0.8676(12) 0.8558(6) 0.4571(4) 0.081(3) Uani 1 1 d . U . . .
H81 H 0.916141 0.894882 0.470488 0.097 Uiso 1 1 calc R U . . .
C32 C 0.9134(10) 0.7597(6) 0.5255(4) 0.068(3) Uani 1 1 d . U . . .
H32 H 0.930039 0.728476 0.495983 0.081 Uiso 1 1 calc R U . . .
C1 C 0.5525(9) 1.1591(6) 1.0140(4) 0.071(3) Uani 1 1 d . U . . .
H1 H 0.537887 1.187972 1.045777 0.086 Uiso 1 1 calc R U . . .
C68 C 0.9739(8) 1.0505(5) 1.1085(4) 0.075(3) Uani 1 1 d D U . . .
F20 F 1.1389(10) 0.9448(5) 0.3357(4) 0.185(5) Uani 1 1 d D U . . .
C156 C 1.2290(11) 0.2962(6) 0.2377(5) 0.089(3) Uani 1 1 d . U . . .
C80 C 0.7841(11) 0.8438(6) 0.4769(5) 0.079(3) Uani 1 1 d . U . . .
H80 H 0.764459 0.872004 0.507231 0.095 Uiso 1 1 calc R U . . .
C4 C 0.6291(8) 1.0501(6) 1.0505(4) 0.068(3) Uani 1 1 d . U . . .
H4 H 0.648805 1.033883 1.074231 0.082 Uiso 1 1 calc R U . . .
C148 C 0.5832(10) 0.5603(6) -0.0721(5) 0.076(3) Uani 1 1 d . U . . .
F17 F 1.2502(9) 0.9178(5) 0.4867(4) 0.181(5) Uani 1 1 d D U . . .
C9 C 0.6299(9) 0.9413(5) 0.7847(4) 0.069(3) Uani 1 1 d . U . . .
C16 C 0.5159(9) 1.2176(5) 0.9188(4) 0.067(3) Uani 1 1 d . U . . .
H16 H 0.501008 1.247017 0.906906 0.081 Uiso 1 1 calc R U . . .
F2 F 1.2820(8) 1.0275(6) 0.7276(4) 0.177(4) Uani 1 1 d . U . . .
C146 C 1.2282(10) 0.2523(6) 0.1838(5) 0.091(3) Uani 1 1 d . U . . .
H14D H 1.198226 0.265739 0.159137 0.137 Uiso 1 1 calc R U . . .
H14E H 1.296703 0.250971 0.178036 0.137 Uiso 1 1 calc R U . . .
H14F H 1.189195 0.210540 0.177888 0.137 Uiso 1 1 calc R U . . .
F12 F 0.2919(11) 0.4555(6) 0.4204(4) 0.192(5) Uani 1 1 d . U . . .
C64 C 0.8060(9) 0.8173(5) 1.0143(5) 0.089(3) Uani 1 1 d D U . . .
F4 F 1.1431(11) 1.0362(5) 0.5717(4) 0.192(5) Uani 1 1 d . U . . .
C71 C 1.0324(9) 1.0845(5) 1.0786(4) 0.078(3) Uani 1 1 d D U . . .
H71A H 1.062335 1.055542 1.051956 0.117 Uiso 1 1 calc R U . . .
H71B H 0.986981 1.099232 1.061263 0.117 Uiso 1 1 calc R U . . .
H71C H 1.085021 1.120311 1.103572 0.117 Uiso 1 1 calc R U . . .
F14 F 0.1406(8) 0.5054(8) 0.2996(5) 0.221(6) Uani 1 1 d . U . . .
C3 C 0.5881(9) 1.0969(6) 1.0615(4) 0.075(3) Uani 1 1 d . U . . .
H3 H 0.566790 1.118642 1.093989 0.090 Uiso 1 1 calc R U . . .
C69 C 1.0485(9) 1.0312(6) 1.1382(4) 0.089(4) Uani 1 1 d D U . . .
H69A H 1.079853 1.002057 1.112589 0.134 Uiso 1 1 calc R U . . .
H69B H 1.099832 1.068437 1.162272 0.134 Uiso 1 1 calc R U . . .
H69C H 1.012847 1.010727 1.158433 0.134 Uiso 1 1 calc R U . . .
C96 C 0.5501(11) 0.7361(6) 0.4643(5) 0.085(3) Uani 1 1 d . U . . .
H96 H 0.539191 0.767693 0.495566 0.102 Uiso 1 1 calc R U . . .
C147 C 1.2954(11) 0.3608(6) 0.2468(5) 0.100(3) Uani 1 1 d . U . . .
H14G H 1.296729 0.391083 0.283043 0.150 Uiso 1 1 calc R U . . .
H14H H 1.363230 0.357453 0.241322 0.150 Uiso 1 1 calc R U . . .
H14I H 1.268245 0.374967 0.221910 0.150 Uiso 1 1 calc R U . . .
C70 C 0.9268(9) 1.0961(6) 1.1504(4) 0.091(4) Uani 1 1 d D U . . .
H70A H 0.889632 1.074542 1.169450 0.137 Uiso 1 1 calc R U . . .
H70B H 0.979496 1.131912 1.175361 0.137 Uiso 1 1 calc R U . . .
H70C H 0.881456 1.110832 1.133051 0.137 Uiso 1 1 calc R U . . .
C152 C 0.8992(10) 0.5049(6) -0.1297(5) 0.102(3) Uani 1 1 d D U . . .
C145 C 1.2763(11) 0.2720(6) 0.2728(5) 0.102(4) Uani 1 1 d . U . . .
H14J H 1.278832 0.299993 0.309944 0.153 Uiso 1 1 calc R U . . .
H14K H 1.236566 0.229902 0.265591 0.153 Uiso 1 1 calc R U . . .
H14L H 1.344073 0.270334 0.265739 0.153 Uiso 1 1 calc R U . . .
C129 C 0.4022(7) 0.5446(4) 0.3525(3) 0.074(3) Uani 1 1 d G U . . .
C130 C 0.3977(8) 0.5161(5) 0.3870(3) 0.103(4) Uani 1 1 d G U . . .
C131 C 0.3064(11) 0.4835(5) 0.3919(4) 0.121(4) Uani 1 1 d G U . . .
C132 C 0.2194(8) 0.4794(5) 0.3623(5) 0.135(5) Uani 1 1 d G U . . .
C133 C 0.2238(7) 0.5079(6) 0.3277(5) 0.130(5) Uani 1 1 d G U . . .
C134 C 0.3152(9) 0.5405(5) 0.3228(3) 0.105(4) Uani 1 1 d G U . . .
C135 C 1.0322(7) 0.8347(4) 0.3866(4) 0.105(3) Uani 1 1 d G U . . .
C136 C 1.1020(9) 0.8527(5) 0.4311(4) 0.113(3) Uani 1 1 d G U . . .
C137 C 1.1872(8) 0.9008(5) 0.4424(3) 0.121(3) Uani 1 1 d G U . . .
C138 C 1.2028(7) 0.9310(4) 0.4093(4) 0.124(3) Uani 1 1 d G U . . .
C139 C 1.1330(9) 0.9130(5) 0.3648(4) 0.116(3) Uani 1 1 d G U . . .
C140 C 1.0477(8) 0.8649(5) 0.3535(3) 0.110(3) Uani 1 1 d G U . . .
C52 C 1.0393(7) 0.9517(4) 0.6461(4) 0.080(3) Uani 1 1 d G U . . .
C53 C 1.0476(9) 0.9764(5) 0.6090(4) 0.116(4) Uani 1 1 d G U . . .
C54 C 1.1371(11) 1.0162(5) 0.6101(4) 0.142(5) Uani 1 1 d G U . . .
C55 C 1.2182(8) 1.0312(5) 0.6484(6) 0.159(6) Uani 1 1 d G U . . .
C56 C 1.2099(8) 1.0064(6) 0.6855(5) 0.147(6) Uani 1 1 d G U . . .
C57 C 1.1204(9) 0.9667(5) 0.6844(4) 0.110(5) Uani 1 1 d G U . . .
C58 C 0.4315(6) 0.6315(4) 0.5864(4) 0.093(2) Uani 1 1 d G U . . .
C59 C 0.4220(7) 0.6004(5) 0.6190(3) 0.097(2) Uani 1 1 d G U . . .
C60 C 0.3361(8) 0.5538(4) 0.6106(3) 0.105(2) Uani 1 1 d G U . . .
C61 C 0.2597(7) 0.5383(4) 0.5697(4) 0.101(2) Uani 1 1 d G U . . .
C62 C 0.2692(7) 0.5694(5) 0.5371(3) 0.100(2) Uani 1 1 d G U . . .
C63 C 0.3551(8) 0.6160(4) 0.5455(3) 0.095(2) Uani 1 1 d G U . . .
C150 C 0.5770(11) 0.6088(6) -0.0163(5) 0.099(4) Uani 1 1 d . U . . .
H15A H 0.567196 0.588101 0.007518 0.149 Uiso 1 1 calc R U . . .
H15B H 0.638974 0.642233 -0.002742 0.149 Uiso 1 1 calc R U . . .
H15C H 0.520780 0.626649 -0.018547 0.149 Uiso 1 1 calc R U . . .
C66 C 0.9078(10) 0.8041(6) 0.9983(6) 0.109(4) Uani 1 1 d D U . . .
H66A H 0.962529 0.834707 1.025994 0.163 Uiso 1 1 calc R U . . .
H66B H 0.908428 0.761815 0.994022 0.163 Uiso 1 1 calc R U . . .
H66C H 0.916155 0.807457 0.964980 0.163 Uiso 1 1 calc R U . . .
C46 C 0.5028(8) 1.1711(4) 0.8058(3) 0.112(3) Uani 1 1 d G U . . .
C47 C 0.4080(7) 1.1811(4) 0.8075(4) 0.112(3) Uani 1 1 d G U . . .
H47 H 0.363496 1.164445 0.825878 0.135 Uiso 1 1 calc R U . . .
C48 C 0.3783(6) 1.2154(4) 0.7823(4) 0.118(3) Uani 1 1 d DG U . . .
C49 C 0.4433(8) 1.2397(4) 0.7555(3) 0.121(3) Uani 1 1 d G U . . .
H49 H 0.423022 1.263110 0.738253 0.145 Uiso 1 1 calc R U . . .
C50 C 0.5381(7) 1.2297(4) 0.7538(4) 0.124(3) Uani 1 1 d DG U . . .
C51 C 0.5679(6) 1.1954(5) 0.7789(4) 0.118(3) Uani 1 1 d G U . . .
H51 H 0.632642 1.188609 0.777785 0.142 Uiso 1 1 calc R U . . .
C151 C 0.5986(10) 0.5920(6) -0.1100(5) 0.089(4) Uani 1 1 d . U . . .
H15D H 0.544861 0.612351 -0.110600 0.133 Uiso 1 1 calc R U . . .
H15E H 0.662847 0.623434 -0.098024 0.133 Uiso 1 1 calc R U . . .
H15F H 0.597729 0.560481 -0.145634 0.133 Uiso 1 1 calc R U . . .
C67 C 0.7248(11) 0.7677(6) 0.9693(5) 0.106(4) Uani 1 1 d D U . . .
H67A H 0.727871 0.725880 0.965328 0.160 Uiso 1 1 calc R U . . .
H67B H 0.659258 0.773862 0.977380 0.160 Uiso 1 1 calc R U . . .
H67C H 0.735543 0.771542 0.936305 0.160 Uiso 1 1 calc R U . . .
C65 C 0.7857(11) 0.8086(7) 1.0652(5) 0.103(4) Uani 1 1 d D U . . .
H65A H 0.836318 0.839597 1.094962 0.155 Uiso 1 1 calc R U . . .
H65B H 0.719536 0.814185 1.072517 0.155 Uiso 1 1 calc R U . . .
H65C H 0.788499 0.766386 1.060172 0.155 Uiso 1 1 calc R U . . .
C153 C 0.9774(10) 0.4712(7) -0.1258(6) 0.109(4) Uani 1 1 d D U . . .
H15G H 1.000515 0.482526 -0.088573 0.164 Uiso 1 1 calc R U . . .
H15H H 0.948498 0.425903 -0.144154 0.164 Uiso 1 1 calc R U . . .
H15I H 1.033753 0.483376 -0.142155 0.164 Uiso 1 1 calc R U . . .
C72 C 0.2750(10) 1.2314(6) 0.7924(5) 0.139(3) Uani 1 1 d D U . . .
C73 C 0.1933(10) 1.1724(6) 0.7824(6) 0.142(4) Uani 1 1 d D U . . .
H73A H 0.213394 1.152512 0.804344 0.214 Uiso 1 1 calc R U . . .
H73B H 0.131036 1.183903 0.791400 0.214 Uiso 1 1 calc R U . . .
H73C H 0.183103 1.143168 0.745079 0.214 Uiso 1 1 calc R U . . .
F18 F 1.2988(12) 0.9822(7) 0.4203(6) 0.278(9) Uani 1 1 d D U . . .
F3 F 1.3170(12) 1.0737(6) 0.6548(6) 0.233(6) Uani 1 1 d . U . . .
C74 C 0.2843(12) 1.2788(6) 0.8516(4) 0.141(4) Uani 1 1 d D U . . .
H74A H 0.304150 1.260246 0.874803 0.211 Uiso 1 1 calc R U . . .
H74B H 0.334662 1.317500 0.858709 0.211 Uiso 1 1 calc R U . . .
H74C H 0.219886 1.288110 0.858368 0.211 Uiso 1 1 calc R U . . .
C75 C 0.2440(12) 1.2627(7) 0.7583(5) 0.141(4) Uani 1 1 d D U . . .
H75A H 0.296473 1.300333 0.764773 0.211 Uiso 1 1 calc R U . . .
H75B H 0.233925 1.233513 0.720917 0.211 Uiso 1 1 calc R U . . .
H75C H 0.181857 1.274248 0.767238 0.211 Uiso 1 1 calc R U . . .
C155 C 0.9553(12) 0.5765(7) -0.1058(6) 0.130(4) Uani 1 1 d D U . . .
H15J H 0.983794 0.590445 -0.068796 0.195 Uiso 1 1 calc R U . . .
H15K H 1.008900 0.582794 -0.125866 0.195 Uiso 1 1 calc R U . . .
H15L H 0.908287 0.600696 -0.107908 0.195 Uiso 1 1 calc R U . . .
C154 C 0.8599(12) 0.4899(8) -0.1856(5) 0.129(4) Uani 1 1 d D U . . .
H15M H 0.809704 0.512821 -0.185903 0.193 Uiso 1 1 calc R U . . .
H15N H 0.914779 0.502342 -0.202711 0.193 Uiso 1 1 calc R U . . .
H15O H 0.829525 0.444870 -0.204710 0.193 Uiso 1 1 calc R U . . .
C141 C 0.9344(12) 0.2728(7) 0.3327(6) 0.153(4) Uani 1 1 d D U . . .
C142 C 0.8303(11) 0.2803(8) 0.3391(6) 0.155(5) Uani 1 1 d D U . . .
H14M H 0.808681 0.269549 0.367719 0.233 Uiso 1 1 calc R U . . .
H14N H 0.829888 0.323777 0.347584 0.233 Uiso 1 1 calc R U . . .
H14O H 0.784808 0.252467 0.306117 0.233 Uiso 1 1 calc R U . . .
C144 C 0.9960(13) 0.3152(8) 0.3892(6) 0.178(5) Uani 1 1 d D U . . .
H14P H 0.963811 0.303332 0.415212 0.267 Uiso 1 1 calc R U . . .
H14Q H 1.063739 0.309709 0.389955 0.267 Uiso 1 1 calc R U . . .
H14R H 0.998822 0.359172 0.397823 0.267 Uiso 1 1 calc R U . . .
C143 C 0.9358(13) 0.2080(7) 0.3287(7) 0.161(5) Uani 1 1 d D U . . .
H14S H 0.906144 0.201754 0.357718 0.242 Uiso 1 1 calc R U . . .
H14T H 0.897312 0.175989 0.294898 0.242 Uiso 1 1 calc R U . . .
H14U H 1.004729 0.204699 0.330985 0.242 Uiso 1 1 calc R U . . .
C76 C 0.6145(13) 1.2548(9) 0.7252(7) 0.212(6) Uani 1 1 d D U . . .
C77 C 0.5664(15) 1.2800(10) 0.6904(8) 0.212(6) Uani 1 1 d D U . . .
H77A H 0.616819 1.295769 0.672564 0.319 Uiso 1 1 calc R U . . .
H77B H 0.512982 1.246347 0.663906 0.319 Uiso 1 1 calc R U . . .
H77C H 0.538724 1.314106 0.712329 0.319 Uiso 1 1 calc R U . . .
C78 C 0.6689(17) 1.2087(9) 0.6892(8) 0.216(6) Uani 1 1 d D U . . .
H78A H 0.701350 1.190979 0.709614 0.323 Uiso 1 1 calc R U . . .
H78B H 0.620718 1.174939 0.659763 0.323 Uiso 1 1 calc R U . . .
H78C H 0.719318 1.230817 0.675445 0.323 Uiso 1 1 calc R U . . .
C79 C 0.7013(16) 1.3098(9) 0.7631(7) 0.227(7) Uani 1 1 d D U . . .
H79A H 0.735322 1.296387 0.786553 0.341 Uiso 1 1 calc R U . . .
H79B H 0.748661 1.322738 0.742505 0.341 Uiso 1 1 calc R U . . .
H79C H 0.675110 1.345030 0.784143 0.341 Uiso 1 1 calc R U . . .
C200 C 0.6742(17) 1.0343(7) 1.2017(7) 0.182(3) Uani 1 1 d D U . . .
H20A H 0.619007 1.019547 1.218041 0.219 Uiso 1 1 calc R U . . .
H20B H 0.736114 1.050816 1.227645 0.219 Uiso 1 1 calc R U . . .
Cl5 Cl 0.6871(5) 0.9714(3) 1.1461(2) 0.180(2) Uani 1 1 d D U . . .
Cl6 Cl 0.6506(5) 1.0937(3) 1.1879(2) 0.191(2) Uani 1 1 d D U . . .
C206 C 0.9727(14) 0.2523(7) -0.1217(7) 0.141(5) Uani 1 1 d D U . . .
H20C H 0.930766 0.239756 -0.098429 0.170 Uiso 1 1 calc R U . . .
H20D H 1.031645 0.235279 -0.122797 0.170 Uiso 1 1 calc R U . . .
C201 C 1.0059(14) 0.3208(7) -0.0991(7) 0.143(5) Uani 1 1 d D U . . .
H20E H 0.948258 0.337857 -0.101970 0.171 Uiso 1 1 calc R U . . .
H20F H 1.055156 0.333515 -0.119357 0.171 Uiso 1 1 calc R U . . .
C202 C 0.9153(15) 0.2247(8) -0.1754(7) 0.165(6) Uani 1 1 d D U . . .
H20G H 0.962799 0.233237 -0.198214 0.197 Uiso 1 1 calc R U . . .
H20H H 0.866809 0.249757 -0.174090 0.197 Uiso 1 1 calc R U . . .
C204 C 1.0514(15) 0.3471(9) -0.0431(7) 0.169(7) Uani 1 1 d D U . . .
H20I H 1.072805 0.392833 -0.029082 0.253 Uiso 1 1 calc R U . . .
H20J H 1.002362 0.335161 -0.022792 0.253 Uiso 1 1 calc R U . . .
H20K H 1.109169 0.330823 -0.040164 0.253 Uiso 1 1 calc R U . . .
C205 C 0.8588(17) 0.1584(9) -0.2047(8) 0.196(8) Uani 1 1 d D U . . .
H20L H 0.827201 0.151726 -0.239431 0.294 Uiso 1 1 calc R U . . .
H20M H 0.904349 0.131434 -0.209204 0.294 Uiso 1 1 calc R U . . .
H20N H 0.807396 0.148120 -0.184839 0.294 Uiso 1 1 calc R U . . .
C203 C 0.6389(11) 0.2744(6) 0.1914(5) 0.133(2) Uani 1 1 d D U . . .
H90C H 0.661798 0.284647 0.162396 0.159 Uiso 1 1 calc R U . . .
H90D H 0.681532 0.249521 0.198388 0.159 Uiso 1 1 calc R U . . .
Cl7 Cl 0.6538(4) 0.3448(2) 0.24900(18) 0.1394(15) Uani 1 1 d D U . . .
Cl8 Cl 0.5175(4) 0.2299(2) 0.17179(16) 0.1284(14) Uani 1 1 d D U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn4 N16 1.985(8) . ?
Mn4 N14 1.990(8) . ?
Mn4 N15 2.009(8) . ?
Mn4 N13 2.020(8) . ?
Mn4 Cl3 2.366(3) . ?
Mn1 N1 2.000(8) . ?
Mn1 N3 2.004(8) . ?
Mn1 N2 2.014(8) . ?
Mn1 N4 2.018(8) . ?
Mn1 Cl1 2.378(4) . ?
Mn3 N11 1.872(10) . ?
Mn3 N9 1.878(10) . ?
Mn3 N10 1.907(10) . ?
Mn3 N12 1.918(9) . ?
Mn3 Cl4 2.283(3) . ?
Mn2 N7 1.916(11) . ?
Mn2 N5 1.928(10) . ?
Mn2 N8 1.928(9) . ?
Mn2 N6 1.949(10) . ?
Mn2 Cl2 2.295(3) . ?
N14 C114 1.382(12) . ?
N14 C117 1.411(11) . ?
N13 C99 1.342(11) . ?
N13 C102 1.375(11) . ?
F1 C57 1.288(10) . ?
N12 C95 1.362(13) . ?
N12 C89 1.399(12) . ?
N11 C84 1.364(14) . ?
N11 C87 1.459(13) . ?
N16 C104 1.369(12) . ?
N16 C107 1.428(12) . ?
N5 C25 1.384(15) . ?
N5 C22 1.417(13) . ?
N4 C15 1.392(12) . ?
N4 C18 1.399(12) . ?
N15 C109 1.369(12) . ?
N15 C112 1.386(12) . ?
N7 C34 1.315(15) . ?
N7 C31 1.380(13) . ?
N9 C93 1.358(15) . ?
N9 C97 1.382(13) . ?
N2 C10 1.385(12) . ?
N2 C13 1.387(12) . ?
N10 C157 1.369(14) . ?
N10 C82 1.375(15) . ?
N1 C8 1.378(12) . ?
N1 C19 1.384(12) . ?
F16 C136 1.327(9) . ?
N8 C27 1.370(15) . ?
N8 C30 1.395(14) . ?
N6 C36 1.341(15) . ?
N6 C39 1.393(13) . ?
F10 C63 1.303(9) . ?
F11 C130 1.301(12) . ?
F5 C53 1.325(11) . ?
N3 C5 1.330(12) . ?
N3 C2 1.398(12) . ?
F6 C59 1.337(9) . ?
C112 C113 1.378(13) . ?
C112 C111 1.471(13) . ?
F9 C62 1.324(10) . ?
C34 C35 1.416(16) . ?
C34 C33 1.495(15) . ?
C113 C114 1.393(13) . ?
C113 C128 1.492(10) . ?
C117 C98 1.377(12) . ?
C117 C116 1.396(13) . ?
C114 C115 1.404(14) . ?
F15 C134 1.289(11) . ?
C95 C92 1.428(14) . ?
C95 C91 1.433(14) . ?
C98 C99 1.398(13) . ?
C98 C88 1.509(13) . ?
F8 C61 1.380(11) . ?
C88 C87 1.370(15) . ?
C88 C89 1.382(15) . ?
C107 C108 1.370(14) . ?
C107 C106 1.410(14) . ?
C90 C91 1.369(14) . ?
C90 C89 1.441(15) . ?
C90 H90 0.9500 . ?
C115 C116 1.375(13) . ?
C115 H115 0.9500 . ?
C84 C85 1.396(15) . ?
C84 C83 1.477(16) . ?
C100 C101 1.355(13) . ?
C100 C99 1.444(12) . ?
C100 H100 0.9500 . ?
C91 H91 0.9500 . ?
C101 C102 1.445(13) . ?
C101 H101 0.9500 . ?
C21 C22 1.353(16) . ?
C21 C39 1.391(16) . ?
C21 C9 1.518(14) . ?
C22 C23 1.370(16) . ?
C39 C38 1.407(16) . ?
F19 C140 1.300(11) . ?
C93 C92 1.397(16) . ?
C93 C94 1.477(15) . ?
C85 C86 1.378(15) . ?
C85 H85 0.9500 . ?
C87 C86 1.398(16) . ?
C116 H116 0.9500 . ?
C31 C32 1.337(16) . ?
C31 C30 1.431(17) . ?
C102 C103 1.366(13) . ?
C30 C29 1.464(16) . ?
C36 C37 1.424(15) . ?
C36 C35 1.445(16) . ?
C110 C111 1.318(15) . ?
C110 C109 1.413(14) . ?
C110 H110 0.9500 . ?
C86 H86 0.9500 . ?
C35 C52 1.485(15) . ?
C104 C105 1.397(13) . ?
C104 C103 1.430(14) . ?
C103 C118 1.521(11) . ?
C10 C9 1.375(13) . ?
C10 C11 1.438(14) . ?
C37 C38 1.331(16) . ?
C37 H37 0.9500 . ?
C27 C26 1.388(16) . ?
C27 C28 1.476(15) . ?
C25 C24 1.407(15) . ?
C25 C26 1.420(15) . ?
F13 C132 1.453(13) . ?
C106 C105 1.396(15) . ?
C106 H106 0.9500 . ?
C82 C83 1.363(17) . ?
C82 C81 1.507(15) . ?
C33 C32 1.363(16) . ?
C33 H33 0.9500 . ?
C19 C6 1.384(13) . ?
C19 C7 1.440(14) . ?
C6 C5 1.455(14) . ?
C6 C40 1.487(11) . ?
C108 C109 1.368(14) . ?
C108 H108 0.9500 . ?
C14 C13 1.348(14) . ?
C14 C15 1.422(14) . ?
C14 C46 1.474(12) . ?
C15 C16 1.386(14) . ?
C111 H111 0.9500 . ?
C124 C125 1.3900 . ?
C124 C160 1.3900 . ?
C124 C152 1.525(13) . ?
C125 C126 1.3900 . ?
C125 H125 0.9500 . ?
C126 C127 1.3900 . ?
C126 C148 1.544(12) . ?
C127 C128 1.3900 . ?
C127 H127 0.9500 . ?
C128 C160 1.3900 . ?
C160 H160 0.9500 . ?
C92 C129 1.510(14) . ?
C40 C41 1.3900 . ?
C40 C45 1.3900 . ?
C41 C42 1.3900 . ?
C41 H41 0.9500 . ?
C42 C43 1.3900 . ?
C42 C68 1.562(11) . ?
C43 C44 1.3900 . ?
C43 H43 0.9500 . ?
C44 C45 1.3900 . ?
C44 C64 1.536(11) . ?
C45 H45 0.9500 . ?
C8 C9 1.399(14) . ?
C8 C20 1.419(13) . ?
C7 C20 1.303(13) . ?
C7 H7 0.9500 . ?
C38 H38 0.9500 . ?
C149 C148 1.557(17) . ?
C149 H14A 0.9800 . ?
C149 H14B 0.9800 . ?
C149 H14C 0.9800 . ?
C26 C58 1.509(15) . ?
C83 C135 1.464(16) . ?
C29 C28 1.364(16) . ?
C29 H29 0.9500 . ?
F7 C60 1.293(9) . ?
C23 C24 1.359(15) . ?
C23 H23 0.9500 . ?
C18 C17 1.361(14) . ?
C18 C1 1.385(14) . ?
C20 H20 0.9500 . ?
C24 H24 0.9500 . ?
C28 H28 0.9500 . ?
C2 C1 1.360(15) . ?
C2 C3 1.427(15) . ?
C94 C96 1.328(17) . ?
C94 H94 0.9500 . ?
C118 C119 1.3900 . ?
C118 C123 1.3900 . ?
C119 C120 1.3900 . ?
C119 H119 0.9500 . ?
C120 C121 1.3900 . ?
C120 C141 1.491(16) . ?
C121 C122 1.3900 . ?
C121 H121 0.9500 . ?
C122 C123 1.3900 . ?
C122 C156 1.553(15) . ?
C123 H123 0.9500 . ?
C13 C12 1.459(14) . ?
C105 H105 0.9500 . ?
C97 C157 1.392(17) . ?
C97 C96 1.467(18) . ?
C157 C80 1.443(17) . ?
C5 C4 1.441(14) . ?
C11 C12 1.329(13) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C17 C16 1.352(15) . ?
C17 H17 0.9500 . ?
C81 C80 1.340(17) . ?
C81 H81 0.9500 . ?
C32 H32 0.9500 . ?
C1 H1 0.9500 . ?
C68 C70 1.540(11) . ?
C68 C71 1.541(11) . ?
C68 C69 1.551(10) . ?
F20 C139 1.318(10) . ?
C156 C146 1.453(16) . ?
C156 C145 1.516(16) . ?
C156 C147 1.545(18) . ?
C80 H80 0.9500 . ?
C4 C3 1.311(15) . ?
C4 H4 0.9500 . ?
C148 C151 1.539(16) . ?
C148 C150 1.552(16) . ?
F17 C137 1.337(12) . ?
C16 H16 0.9500 . ?
F2 C56 1.351(12) . ?
C146 H14D 0.9800 . ?
C146 H14E 0.9800 . ?
C146 H14F 0.9800 . ?
F12 C131 1.232(11) . ?
C64 C67 1.535(12) . ?
C64 C65 1.552(11) . ?
C64 C66 1.567(11) . ?
F4 C54 1.343(11) . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
F14 C133 1.340(13) . ?
C3 H3 0.9500 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C96 H96 0.9500 . ?
C147 H14G 0.9800 . ?
C147 H14H 0.9800 . ?
C147 H14I 0.9800 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C152 C154 1.499(12) . ?
C152 C153 1.513(12) . ?
C152 C155 1.576(12) . ?
C145 H14J 0.9800 . ?
C145 H14K 0.9800 . ?
C145 H14L 0.9800 . ?
C129 C130 1.3900 . ?
C129 C134 1.3900 . ?
C130 C131 1.3900 . ?
C131 C132 1.3900 . ?
C132 C133 1.3900 . ?
C133 C134 1.3900 . ?
C135 C136 1.3900 . ?
C135 C140 1.3900 . ?
C136 C137 1.3900 . ?
C137 C138 1.3900 . ?
C138 C139 1.3900 . ?
C138 F18 1.533(14) . ?
C139 C140 1.3900 . ?
C52 C53 1.3900 . ?
C52 C57 1.3900 . ?
C53 C54 1.3900 . ?
C54 C55 1.3900 . ?
C55 C56 1.3900 . ?
C55 F3 1.481(15) . ?
C56 C57 1.3900 . ?
C58 C59 1.3900 . ?
C58 C63 1.3900 . ?
C59 C60 1.3900 . ?
C60 C61 1.3900 . ?
C61 C62 1.3900 . ?
C62 C63 1.3900 . ?
C150 H15A 0.9800 . ?
C150 H15B 0.9800 . ?
C150 H15C 0.9800 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C46 C47 1.3900 . ?
C46 C51 1.3900 . ?
C47 C48 1.3900 . ?
C47 H47 0.9500 . ?
C48 C49 1.3900 . ?
C48 C72 1.577(13) . ?
C49 C50 1.3900 . ?
C49 H49 0.9500 . ?
C50 C51 1.3900 . ?
C50 C76 1.532(14) . ?
C51 H51 0.9500 . ?
C151 H15D 0.9800 . ?
C151 H15E 0.9800 . ?
C151 H15F 0.9800 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C153 H15G 0.9800 . ?
C153 H15H 0.9800 . ?
C153 H15I 0.9800 . ?
C72 C75 1.530(11) . ?
C72 C73 1.533(12) . ?
C72 C74 1.571(12) . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C155 H15J 0.9800 . ?
C155 H15K 0.9800 . ?
C155 H15L 0.9800 . ?
C154 H15M 0.9800 . ?
C154 H15N 0.9800 . ?
C154 H15O 0.9800 . ?
C141 C142 1.508(13) . ?
C141 C143 1.527(12) . ?
C141 C144 1.570(13) . ?
C142 H14M 0.9800 . ?
C142 H14N 0.9800 . ?
C142 H14O 0.9800 . ?
C144 H14P 0.9800 . ?
C144 H14Q 0.9800 . ?
C144 H14R 0.9800 . ?
C143 H14S 0.9800 . ?
C143 H14T 0.9800 . ?
C143 H14U 0.9800 . ?
C76 C77 1.530(13) . ?
C76 C78 1.540(13) . ?
C76 C79 1.546(14) . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C200 Cl6 1.714(13) . ?
C200 Cl5 1.736(13) . ?
C200 H20A 0.9900 . ?
C200 H20B 0.9900 . ?
C206 C201 1.466(15) . ?
C206 C202 1.476(15) . ?
C206 H20C 0.9900 . ?
C206 H20D 0.9900 . ?
C201 C204 1.476(16) . ?
C201 H20E 0.9900 . ?
C201 H20F 0.9900 . ?
C202 C205 1.480(15) . ?
C202 H20G 0.9900 . ?
C202 H20H 0.9900 . ?
C204 H20I 0.9800 . ?
C204 H20J 0.9800 . ?
C204 H20K 0.9800 . ?
C205 H20L 0.9800 . ?
C205 H20M 0.9800 . ?
C205 H20N 0.9800 . ?
C203 Cl8 1.719(12) . ?
C203 Cl7 1.775(12) . ?
C203 H90C 0.9900 . ?
C203 H90D 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N16 Mn4 N14 164.1(4) . . ?
N16 Mn4 N15 90.1(3) . . ?
N14 Mn4 N15 88.0(3) . . ?
N16 Mn4 N13 87.7(3) . . ?
N14 Mn4 N13 89.7(3) . . ?
N15 Mn4 N13 163.8(4) . . ?
N16 Mn4 Cl3 98.4(3) . . ?
N14 Mn4 Cl3 97.5(3) . . ?
N15 Mn4 Cl3 98.3(3) . . ?
N13 Mn4 Cl3 97.9(3) . . ?
N1 Mn1 N3 87.7(3) . . ?
N1 Mn1 N2 90.7(3) . . ?
N3 Mn1 N2 165.4(4) . . ?
N1 Mn1 N4 164.5(4) . . ?
N3 Mn1 N4 89.8(3) . . ?
N2 Mn1 N4 87.9(3) . . ?
N1 Mn1 Cl1 90.6(3) . . ?
N3 Mn1 Cl1 100.6(3) . . ?
N2 Mn1 Cl1 94.0(3) . . ?
N4 Mn1 Cl1 104.9(3) . . ?
N11 Mn3 N9 153.8(4) . . ?
N11 Mn3 N10 87.9(4) . . ?
N9 Mn3 N10 78.8(5) . . ?
N11 Mn3 N12 95.5(4) . . ?
N9 Mn3 N12 87.1(4) . . ?
N10 Mn3 N12 153.4(4) . . ?
N11 Mn3 Cl4 95.2(3) . . ?
N9 Mn3 Cl4 109.9(3) . . ?
N10 Mn3 Cl4 104.8(3) . . ?
N12 Mn3 Cl4 101.2(2) . . ?
N7 Mn2 N5 154.5(4) . . ?
N7 Mn2 N8 79.7(4) . . ?
N5 Mn2 N8 87.0(4) . . ?
N7 Mn2 N6 87.8(4) . . ?
N5 Mn2 N6 94.9(4) . . ?
N8 Mn2 N6 153.4(4) . . ?
N7 Mn2 Cl2 106.4(3) . . ?
N5 Mn2 Cl2 98.5(3) . . ?
N8 Mn2 Cl2 109.3(3) . . ?
N6 Mn2 Cl2 96.6(3) . . ?
C114 N14 C117 105.3(8) . . ?
C114 N14 Mn4 129.9(6) . . ?
C117 N14 Mn4 124.7(6) . . ?
C99 N13 C102 107.0(8) . . ?
C99 N13 Mn4 125.3(6) . . ?
C102 N13 Mn4 127.4(7) . . ?
C95 N12 C89 108.1(9) . . ?
C95 N12 Mn3 127.6(7) . . ?
C89 N12 Mn3 122.1(8) . . ?
C84 N11 C87 105.2(10) . . ?
C84 N11 Mn3 128.5(7) . . ?
C87 N11 Mn3 122.8(8) . . ?
C104 N16 C107 103.2(8) . . ?
C104 N16 Mn4 131.8(7) . . ?
C107 N16 Mn4 125.0(6) . . ?
C25 N5 C22 107.6(10) . . ?
C25 N5 Mn2 128.5(7) . . ?
C22 N5 Mn2 121.6(9) . . ?
C15 N4 C18 104.4(8) . . ?
C15 N4 Mn1 128.2(7) . . ?
C18 N4 Mn1 126.6(7) . . ?
C109 N15 C112 107.1(8) . . ?
C109 N15 Mn4 124.8(7) . . ?
C112 N15 Mn4 127.3(6) . . ?
C34 N7 C31 107.6(11) . . ?
C34 N7 Mn2 131.9(8) . . ?
C31 N7 Mn2 120.1(10) . . ?
C93 N9 C97 107.0(11) . . ?
C93 N9 Mn3 133.3(8) . . ?
C97 N9 Mn3 119.3(10) . . ?
C10 N2 C13 106.3(8) . . ?
C10 N2 Mn1 125.9(7) . . ?
C13 N2 Mn1 127.6(7) . . ?
C157 N10 C82 111.6(11) . . ?
C157 N10 Mn3 117.0(10) . . ?
C82 N10 Mn3 130.4(8) . . ?
C8 N1 C19 104.5(8) . . ?
C8 N1 Mn1 125.2(7) . . ?
C19 N1 Mn1 126.6(7) . . ?
C27 N8 C30 111.9(10) . . ?
C27 N8 Mn2 133.0(8) . . ?
C30 N8 Mn2 115.1(9) . . ?
C36 N6 C39 108.3(11) . . ?
C36 N6 Mn2 126.9(8) . . ?
C39 N6 Mn2 122.1(10) . . ?
C5 N3 C2 104.9(8) . . ?
C5 N3 Mn1 128.4(7) . . ?
C2 N3 Mn1 126.5(7) . . ?
C113 C112 N15 127.3(9) . . ?
C113 C112 C111 125.9(10) . . ?
N15 C112 C111 106.8(9) . . ?
N7 C34 C35 123.5(12) . . ?
N7 C34 C33 107.7(11) . . ?
C35 C34 C33 128.8(14) . . ?
C112 C113 C114 122.1(9) . . ?
C112 C113 C128 117.8(8) . . ?
C114 C113 C128 120.2(9) . . ?
C98 C117 C116 125.5(9) . . ?
C98 C117 N14 125.2(9) . . ?
C116 C117 N14 108.6(8) . . ?
N14 C114 C113 125.1(9) . . ?
N14 C114 C115 110.7(8) . . ?
C113 C114 C115 124.2(9) . . ?
N12 C95 C92 126.7(10) . . ?
N12 C95 C91 108.8(9) . . ?
C92 C95 C91 124.5(12) . . ?
C117 C98 C99 124.1(9) . . ?
C117 C98 C88 119.4(8) . . ?
C99 C98 C88 116.5(8) . . ?
C87 C88 C89 128.0(10) . . ?
C87 C88 C98 118.5(11) . . ?
C89 C88 C98 113.3(10) . . ?
C108 C107 C106 125.5(10) . . ?
C108 C107 N16 123.4(9) . . ?
C106 C107 N16 111.0(10) . . ?
C91 C90 C89 107.0(10) . . ?
C91 C90 H90 126.5 . . ?
C89 C90 H90 126.5 . . ?
C116 C115 C114 106.2(9) . . ?
C116 C115 H115 126.9 . . ?
C114 C115 H115 126.9 . . ?
N11 C84 C85 110.8(11) . . ?
N11 C84 C83 124.6(12) . . ?
C85 C84 C83 124.6(13) . . ?
C101 C100 C99 105.1(8) . . ?
C101 C100 H100 127.5 . . ?
C99 C100 H100 127.5 . . ?
C90 C91 C95 108.1(11) . . ?
C90 C91 H91 125.9 . . ?
C95 C91 H91 125.9 . . ?
C100 C101 C102 108.2(8) . . ?
C100 C101 H101 125.9 . . ?
C102 C101 H101 125.9 . . ?
C22 C21 C39 128.9(11) . . ?
C22 C21 C9 116.8(12) . . ?
C39 C21 C9 114.2(11) . . ?
C21 C22 C23 130.4(11) . . ?
C21 C22 N5 123.6(12) . . ?
C23 C22 N5 106.1(11) . . ?
N13 C99 C98 126.0(8) . . ?
N13 C99 C100 111.3(8) . . ?
C98 C99 C100 122.4(9) . . ?
C21 C39 N6 123.0(11) . . ?
C21 C39 C38 130.5(11) . . ?
N6 C39 C38 106.4(12) . . ?
C88 C89 N12 123.7(11) . . ?
C88 C89 C90 128.2(10) . . ?
N12 C89 C90 108.0(11) . . ?
N9 C93 C92 123.1(11) . . ?
N9 C93 C94 108.6(11) . . ?
C92 C93 C94 128.2(14) . . ?
C86 C85 C84 108.3(12) . . ?
C86 C85 H85 125.9 . . ?
C84 C85 H85 125.9 . . ?
C88 C87 C86 130.5(11) . . ?
C88 C87 N11 121.5(11) . . ?
C86 C87 N11 108.0(11) . . ?
C115 C116 C117 108.9(9) . . ?
C115 C116 H116 125.6 . . ?
C117 C116 H116 125.6 . . ?
C32 C31 N7 111.6(13) . . ?
C32 C31 C30 140.0(11) . . ?
N7 C31 C30 108.3(11) . . ?
C103 C102 N13 126.8(9) . . ?
C103 C102 C101 124.8(9) . . ?
N13 C102 C101 108.3(8) . . ?
N8 C30 C31 115.4(10) . . ?
N8 C30 C29 103.7(12) . . ?
C31 C30 C29 140.8(12) . . ?
N6 C36 C37 108.7(11) . . ?
N6 C36 C35 125.4(11) . . ?
C37 C36 C35 125.9(13) . . ?
C111 C110 C109 108.4(10) . . ?
C111 C110 H110 125.8 . . ?
C109 C110 H110 125.8 . . ?
C85 C86 C87 107.8(12) . . ?
C85 C86 H86 126.1 . . ?
C87 C86 H86 126.1 . . ?
C34 C35 C36 119.9(13) . . ?
C34 C35 C52 119.8(11) . . ?
C36 C35 C52 120.3(10) . . ?
N16 C104 C105 112.8(10) . . ?
N16 C104 C103 122.0(9) . . ?
C105 C104 C103 125.2(10) . . ?
C102 C103 C104 123.5(9) . . ?
C102 C103 C118 118.7(9) . . ?
C104 C103 C118 117.5(8) . . ?
C9 C10 N2 125.2(9) . . ?
C9 C10 C11 125.1(9) . . ?
N2 C10 C11 109.6(9) . . ?
C38 C37 C36 107.0(13) . . ?
C38 C37 H37 126.5 . . ?
C36 C37 H37 126.5 . . ?
N8 C27 C26 121.5(11) . . ?
N8 C27 C28 107.6(11) . . ?
C26 C27 C28 130.8(14) . . ?
N5 C25 C24 108.4(10) . . ?
N5 C25 C26 123.8(11) . . ?
C24 C25 C26 127.7(13) . . ?
C105 C106 C107 105.7(10) . . ?
C105 C106 H106 127.1 . . ?
C107 C106 H106 127.1 . . ?
C83 C82 N10 124.4(11) . . ?
C83 C82 C81 131.6(14) . . ?
N10 C82 C81 103.6(12) . . ?
C32 C33 C34 105.0(12) . . ?
C32 C33 H33 127.5 . . ?
C34 C33 H33 127.5 . . ?
N1 C19 C6 125.6(9) . . ?
N1 C19 C7 109.4(9) . . ?
C6 C19 C7 125.0(9) . . ?
C19 C6 C5 120.7(10) . . ?
C19 C6 C40 122.2(9) . . ?
C5 C6 C40 116.4(9) . . ?
C109 C108 C107 126.6(10) . . ?
C109 C108 H108 116.7 . . ?
C107 C108 H108 116.7 . . ?
C13 C14 C15 124.4(10) . . ?
C13 C14 C46 120.8(10) . . ?
C15 C14 C46 114.1(9) . . ?
C16 C15 N4 109.3(9) . . ?
C16 C15 C14 127.5(10) . . ?
N4 C15 C14 123.1(9) . . ?
C110 C111 C112 107.9(10) . . ?
C110 C111 H111 126.1 . . ?
C112 C111 H111 126.1 . . ?
C125 C124 C160 120.0 . . ?
C125 C124 C152 118.9(6) . . ?
C160 C124 C152 121.0(6) . . ?
C124 C125 C126 120.0 . . ?
C124 C125 H125 120.0 . . ?
C126 C125 H125 120.0 . . ?
C127 C126 C125 120.0 . . ?
C127 C126 C148 121.3(6) . . ?
C125 C126 C148 118.6(6) . . ?
C126 C127 C128 120.0 . . ?
C126 C127 H127 120.0 . . ?
C128 C127 H127 120.0 . . ?
C127 C128 C160 120.0 . . ?
C127 C128 C113 122.3(6) . . ?
C160 C128 C113 117.7(6) . . ?
C128 C160 C124 120.0 . . ?
C128 C160 H160 120.0 . . ?
C124 C160 H160 120.0 . . ?
C93 C92 C95 118.2(12) . . ?
C93 C92 C129 120.2(10) . . ?
C95 C92 C129 121.6(10) . . ?
C41 C40 C45 120.0 . . ?
C41 C40 C6 116.1(7) . . ?
C45 C40 C6 123.5(7) . . ?
C40 C41 C42 120.0 . . ?
C40 C41 H41 120.0 . . ?
C42 C41 H41 120.0 . . ?
C41 C42 C43 120.0 . . ?
C41 C42 C68 118.5(6) . . ?
C43 C42 C68 121.4(6) . . ?
C44 C43 C42 120.0 . . ?
C44 C43 H43 120.0 . . ?
C42 C43 H43 120.0 . . ?
C45 C44 C43 120.0 . . ?
C45 C44 C64 121.4(7) . . ?
C43 C44 C64 118.5(7) . . ?
C44 C45 C40 120.0 . . ?
C44 C45 H45 120.0 . . ?
C40 C45 H45 120.0 . . ?
N1 C8 C9 125.7(9) . . ?
N1 C8 C20 110.2(9) . . ?
C9 C8 C20 123.9(9) . . ?
C20 C7 C19 107.6(9) . . ?
C20 C7 H7 126.2 . . ?
C19 C7 H7 126.2 . . ?
C37 C38 C39 109.5(11) . . ?
C37 C38 H38 125.3 . . ?
C39 C38 H38 125.3 . . ?
C148 C149 H14A 109.5 . . ?
C148 C149 H14B 109.5 . . ?
H14A C149 H14B 109.5 . . ?
C148 C149 H14C 109.5 . . ?
H14A C149 H14C 109.5 . . ?
H14B C149 H14C 109.5 . . ?
C27 C26 C25 122.5(13) . . ?
C27 C26 C58 118.5(10) . . ?
C25 C26 C58 119.0(11) . . ?
C82 C83 C135 119.6(11) . . ?
C82 C83 C84 118.5(13) . . ?
C135 C83 C84 121.8(12) . . ?
C28 C29 C30 111.6(11) . . ?
C28 C29 H29 124.2 . . ?
C30 C29 H29 124.2 . . ?
C24 C23 C22 111.5(11) . . ?
C24 C23 H23 124.2 . . ?
C22 C23 H23 124.2 . . ?
C17 C18 C1 125.5(10) . . ?
C17 C18 N4 110.1(10) . . ?
C1 C18 N4 124.4(10) . . ?
C7 C20 C8 108.2(9) . . ?
C7 C20 H20 125.9 . . ?
C8 C20 H20 125.9 . . ?
C23 C24 C25 106.3(12) . . ?
C23 C24 H24 126.8 . . ?
C25 C24 H24 126.8 . . ?
C29 C28 C27 105.1(12) . . ?
C29 C28 H28 127.4 . . ?
C27 C28 H28 127.4 . . ?
C108 C109 N15 125.3(9) . . ?
C108 C109 C110 124.8(10) . . ?
N15 C109 C110 109.8(10) . . ?
C1 C2 N3 126.1(10) . . ?
C1 C2 C3 124.8(10) . . ?
N3 C2 C3 109.2(10) . . ?
C96 C94 C93 108.4(13) . . ?
C96 C94 H94 125.8 . . ?
C93 C94 H94 125.8 . . ?
C119 C118 C123 120.0 . . ?
C119 C118 C103 120.8(6) . . ?
C123 C118 C103 119.2(6) . . ?
C118 C119 C120 120.0 . . ?
C118 C119 H119 120.0 . . ?
C120 C119 H119 120.0 . . ?
C121 C120 C119 120.0 . . ?
C121 C120 C141 117.4(8) . . ?
C119 C120 C141 122.5(8) . . ?
C120 C121 C122 120.0 . . ?
C120 C121 H121 120.0 . . ?
C122 C121 H121 120.0 . . ?
C123 C122 C121 120.0 . . ?
C123 C122 C156 116.0(7) . . ?
C121 C122 C156 124.0(7) . . ?
C122 C123 C118 120.0 . . ?
C122 C123 H123 120.0 . . ?
C118 C123 H123 120.0 . . ?
C14 C13 N2 126.4(10) . . ?
C14 C13 C12 124.9(10) . . ?
N2 C13 C12 108.3(8) . . ?
C106 C105 C104 107.1(10) . . ?
C106 C105 H105 126.4 . . ?
C104 C105 H105 126.4 . . ?
N9 C97 C157 110.1(12) . . ?
N9 C97 C96 109.8(13) . . ?
C157 C97 C96 140.1(11) . . ?
N10 C157 C97 112.9(11) . . ?
N10 C157 C80 108.0(13) . . ?
C97 C157 C80 139.0(12) . . ?
N3 C5 C4 111.1(9) . . ?
N3 C5 C6 125.4(9) . . ?
C4 C5 C6 123.4(10) . . ?
C12 C11 C10 107.7(9) . . ?
C12 C11 H11 126.2 . . ?
C10 C11 H11 126.2 . . ?
C11 C12 C13 108.0(9) . . ?
C11 C12 H12 126.0 . . ?
C13 C12 H12 126.0 . . ?
C16 C17 C18 108.3(10) . . ?
C16 C17 H17 125.8 . . ?
C18 C17 H17 125.8 . . ?
C80 C81 C82 109.3(13) . . ?
C80 C81 H81 125.3 . . ?
C82 C81 H81 125.3 . . ?
C31 C32 C33 108.2(11) . . ?
C31 C32 H32 125.9 . . ?
C33 C32 H32 125.9 . . ?
C2 C1 C18 125.7(10) . . ?
C2 C1 H1 117.1 . . ?
C18 C1 H1 117.1 . . ?
C70 C68 C71 109.4(8) . . ?
C70 C68 C69 107.4(8) . . ?
C71 C68 C69 108.4(8) . . ?
C70 C68 C42 110.9(9) . . ?
C71 C68 C42 106.6(8) . . ?
C69 C68 C42 114.2(9) . . ?
C146 C156 C145 105.9(10) . . ?
C146 C156 C147 108.4(13) . . ?
C145 C156 C147 109.3(11) . . ?
C146 C156 C122 110.2(11) . . ?
C145 C156 C122 111.4(11) . . ?
C147 C156 C122 111.5(9) . . ?
C81 C80 C157 107.3(12) . . ?
C81 C80 H80 126.3 . . ?
C157 C80 H80 126.3 . . ?
C3 C4 C5 106.9(11) . . ?
C3 C4 H4 126.6 . . ?
C5 C4 H4 126.6 . . ?
C151 C148 C126 112.6(10) . . ?
C151 C148 C150 110.1(11) . . ?
C126 C148 C150 110.6(9) . . ?
C151 C148 C149 108.2(10) . . ?
C126 C148 C149 107.8(9) . . ?
C150 C148 C149 107.4(11) . . ?
C10 C9 C8 125.3(9) . . ?
C10 C9 C21 116.8(9) . . ?
C8 C9 C21 117.7(9) . . ?
C17 C16 C15 107.9(10) . . ?
C17 C16 H16 126.1 . . ?
C15 C16 H16 126.1 . . ?
C156 C146 H14D 109.5 . . ?
C156 C146 H14E 109.5 . . ?
H14D C146 H14E 109.5 . . ?
C156 C146 H14F 109.5 . . ?
H14D C146 H14F 109.5 . . ?
H14E C146 H14F 109.5 . . ?
C67 C64 C44 113.5(9) . . ?
C67 C64 C65 107.1(11) . . ?
C44 C64 C65 109.1(9) . . ?
C67 C64 C66 106.2(11) . . ?
C44 C64 C66 109.3(9) . . ?
C65 C64 C66 111.8(11) . . ?
C68 C71 H71A 109.5 . . ?
C68 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
C68 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C4 C3 C2 107.5(11) . . ?
C4 C3 H3 126.3 . . ?
C2 C3 H3 126.3 . . ?
C68 C69 H69A 109.5 . . ?
C68 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C68 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C94 C96 C97 106.0(11) . . ?
C94 C96 H96 127.0 . . ?
C97 C96 H96 127.0 . . ?
C156 C147 H14G 109.5 . . ?
C156 C147 H14H 109.5 . . ?
H14G C147 H14H 109.5 . . ?
C156 C147 H14I 109.5 . . ?
H14G C147 H14I 109.5 . . ?
H14H C147 H14I 109.5 . . ?
C68 C70 H70A 109.5 . . ?
C68 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C68 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C154 C152 C153 112.7(12) . . ?
C154 C152 C124 112.5(11) . . ?
C153 C152 C124 115.4(10) . . ?
C154 C152 C155 103.9(12) . . ?
C153 C152 C155 105.8(12) . . ?
C124 C152 C155 105.3(10) . . ?
C156 C145 H14J 109.5 . . ?
C156 C145 H14K 109.5 . . ?
H14J C145 H14K 109.5 . . ?
C156 C145 H14L 109.5 . . ?
H14J C145 H14L 109.5 . . ?
H14K C145 H14L 109.5 . . ?
C130 C129 C134 120.0 . . ?
C130 C129 C92 118.0(8) . . ?
C134 C129 C92 121.8(8) . . ?
F11 C130 C129 120.5(10) . . ?
F11 C130 C131 119.5(10) . . ?
C129 C130 C131 120.0 . . ?
F12 C131 C132 113.3(13) . . ?
F12 C131 C130 126.7(13) . . ?
C132 C131 C130 120.0 . . ?
C131 C132 C133 120.0 . . ?
C131 C132 F13 124.8(11) . . ?
C133 C132 F13 115.2(11) . . ?
F14 C133 C134 119.2(11) . . ?
F14 C133 C132 120.8(11) . . ?
C134 C133 C132 120.0 . . ?
F15 C134 C133 122.2(9) . . ?
F15 C134 C129 117.7(9) . . ?
C133 C134 C129 120.0 . . ?
C136 C135 C140 120.0 . . ?
C136 C135 C83 120.6(8) . . ?
C140 C135 C83 119.3(8) . . ?
F16 C136 C135 119.8(9) . . ?
F16 C136 C137 120.1(9) . . ?
C135 C136 C137 120.0 . . ?
F17 C137 C136 117.6(9) . . ?
F17 C137 C138 122.4(9) . . ?
C136 C137 C138 120.0 . . ?
C139 C138 C137 120.0 . . ?
C139 C138 F18 119.7(9) . . ?
C137 C138 F18 120.3(9) . . ?
F20 C139 C138 122.0(10) . . ?
F20 C139 C140 117.6(10) . . ?
C138 C139 C140 120.0 . . ?
F19 C140 C139 118.6(9) . . ?
F19 C140 C135 121.3(9) . . ?
C139 C140 C135 120.0 . . ?
C53 C52 C57 120.0 . . ?
C53 C52 C35 116.8(8) . . ?
C57 C52 C35 123.2(8) . . ?
F5 C53 C52 122.7(10) . . ?
F5 C53 C54 117.3(10) . . ?
C52 C53 C54 120.0 . . ?
F4 C54 C55 122.1(12) . . ?
F4 C54 C53 117.8(12) . . ?
C55 C54 C53 120.0 . . ?
C54 C55 C56 120.0 . . ?
C54 C55 F3 125.7(11) . . ?
C56 C55 F3 114.3(11) . . ?
F2 C56 C55 121.0(11) . . ?
F2 C56 C57 118.3(11) . . ?
C55 C56 C57 120.0 . . ?
F1 C57 C56 119.4(9) . . ?
F1 C57 C52 120.4(9) . . ?
C56 C57 C52 120.0 . . ?
C59 C58 C63 120.0 . . ?
C59 C58 C26 119.6(7) . . ?
C63 C58 C26 120.2(7) . . ?
F6 C59 C60 120.2(8) . . ?
F6 C59 C58 119.8(8) . . ?
C60 C59 C58 120.0 . . ?
F7 C60 C59 118.7(8) . . ?
F7 C60 C61 121.3(8) . . ?
C59 C60 C61 120.0 . . ?
F8 C61 C62 121.4(8) . . ?
F8 C61 C60 118.6(8) . . ?
C62 C61 C60 120.0 . . ?
F9 C62 C61 121.9(8) . . ?
F9 C62 C63 118.1(8) . . ?
C61 C62 C63 120.0 . . ?
F10 C63 C62 120.4(8) . . ?
F10 C63 C58 119.6(8) . . ?
C62 C63 C58 120.0 . . ?
C148 C150 H15A 109.5 . . ?
C148 C150 H15B 109.5 . . ?
H15A C150 H15B 109.5 . . ?
C148 C150 H15C 109.5 . . ?
H15A C150 H15C 109.5 . . ?
H15B C150 H15C 109.5 . . ?
C64 C66 H66A 109.5 . . ?
C64 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C64 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C47 C46 C51 120.0 . . ?
C47 C46 C14 121.6(8) . . ?
C51 C46 C14 118.4(8) . . ?
C48 C47 C46 120.0 . . ?
C48 C47 H47 120.0 . . ?
C46 C47 H47 120.0 . . ?
C49 C48 C47 120.0 . . ?
C49 C48 C72 123.3(7) . . ?
C47 C48 C72 116.2(7) . . ?
C48 C49 C50 120.0 . . ?
C48 C49 H49 120.0 . . ?
C50 C49 H49 120.0 . . ?
C49 C50 C51 120.0 . . ?
C49 C50 C76 123.4(9) . . ?
C51 C50 C76 116.6(9) . . ?
C50 C51 C46 120.0 . . ?
C50 C51 H51 120.0 . . ?
C46 C51 H51 120.0 . . ?
C148 C151 H15D 109.5 . . ?
C148 C151 H15E 109.5 . . ?
H15D C151 H15E 109.5 . . ?
C148 C151 H15F 109.5 . . ?
H15D C151 H15F 109.5 . . ?
H15E C151 H15F 109.5 . . ?
C64 C67 H67A 109.5 . . ?
C64 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
C64 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C64 C65 H65A 109.5 . . ?
C64 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C64 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C152 C153 H15G 109.5 . . ?
C152 C153 H15H 109.5 . . ?
H15G C153 H15H 109.5 . . ?
C152 C153 H15I 109.5 . . ?
H15G C153 H15I 109.5 . . ?
H15H C153 H15I 109.5 . . ?
C75 C72 C73 109.7(10) . . ?
C75 C72 C74 107.1(9) . . ?
C73 C72 C74 107.9(10) . . ?
C75 C72 C48 111.9(9) . . ?
C73 C72 C48 110.9(9) . . ?
C74 C72 C48 109.1(9) . . ?
C72 C73 H73A 109.5 . . ?
C72 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
C72 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C72 C74 H74A 109.5 . . ?
C72 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
C72 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C72 C75 H75A 109.5 . . ?
C72 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
C72 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C152 C155 H15J 109.5 . . ?
C152 C155 H15K 109.5 . . ?
H15J C155 H15K 109.5 . . ?
C152 C155 H15L 109.5 . . ?
H15J C155 H15L 109.5 . . ?
H15K C155 H15L 109.5 . . ?
C152 C154 H15M 109.5 . . ?
C152 C154 H15N 109.5 . . ?
H15M C154 H15N 109.5 . . ?
C152 C154 H15O 109.5 . . ?
H15M C154 H15O 109.5 . . ?
H15N C154 H15O 109.5 . . ?
C120 C141 C142 115.8(11) . . ?
C120 C141 C143 114.2(12) . . ?
C142 C141 C143 107.8(11) . . ?
C120 C141 C144 113.3(13) . . ?
C142 C141 C144 103.6(11) . . ?
C143 C141 C144 100.6(10) . . ?
C141 C142 H14M 109.5 . . ?
C141 C142 H14N 109.5 . . ?
H14M C142 H14N 109.5 . . ?
C141 C142 H14O 109.5 . . ?
H14M C142 H14O 109.5 . . ?
H14N C142 H14O 109.5 . . ?
C141 C144 H14P 109.5 . . ?
C141 C144 H14Q 109.5 . . ?
H14P C144 H14Q 109.5 . . ?
C141 C144 H14R 109.5 . . ?
H14P C144 H14R 109.5 . . ?
H14Q C144 H14R 109.5 . . ?
C141 C143 H14S 109.5 . . ?
C141 C143 H14T 109.5 . . ?
H14S C143 H14T 109.5 . . ?
C141 C143 H14U 109.5 . . ?
H14S C143 H14U 109.5 . . ?
H14T C143 H14U 109.5 . . ?
C77 C76 C50 111.2(14) . . ?
C77 C76 C78 105.9(11) . . ?
C50 C76 C78 117.0(15) . . ?
C77 C76 C79 105.6(12) . . ?
C50 C76 C79 113.4(15) . . ?
C78 C76 C79 102.8(11) . . ?
C76 C77 H77A 109.5 . . ?
C76 C77 H77B 109.5 . . ?
H77A C77 H77B 109.5 . . ?
C76 C77 H77C 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C76 C78 H78A 109.5 . . ?
C76 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
C76 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C76 C79 H79A 109.5 . . ?
C76 C79 H79B 109.5 . . ?
H79A C79 H79B 109.5 . . ?
C76 C79 H79C 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
Cl6 C200 Cl5 113.0(10) . . ?
Cl6 C200 H20A 109.0 . . ?
Cl5 C200 H20A 109.0 . . ?
Cl6 C200 H20B 109.0 . . ?
Cl5 C200 H20B 109.0 . . ?
H20A C200 H20B 107.8 . . ?
C201 C206 C202 113.0(19) . . ?
C201 C206 H20C 109.0 . . ?
C202 C206 H20C 109.0 . . ?
C201 C206 H20D 109.0 . . ?
C202 C206 H20D 109.0 . . ?
H20C C206 H20D 107.8 . . ?
C206 C201 C204 111.4(18) . . ?
C206 C201 H20E 109.3 . . ?
C204 C201 H20E 109.3 . . ?
C206 C201 H20F 109.3 . . ?
C204 C201 H20F 109.3 . . ?
H20E C201 H20F 108.0 . . ?
C206 C202 C205 125(2) . . ?
C206 C202 H20G 106.0 . . ?
C205 C202 H20G 106.0 . . ?
C206 C202 H20H 106.0 . . ?
C205 C202 H20H 106.0 . . ?
H20G C202 H20H 106.3 . . ?
C201 C204 H20I 109.5 . . ?
C201 C204 H20J 109.5 . . ?
H20I C204 H20J 109.5 . . ?
C201 C204 H20K 109.5 . . ?
H20I C204 H20K 109.5 . . ?
H20J C204 H20K 109.5 . . ?
C202 C205 H20L 109.5 . . ?
C202 C205 H20M 109.5 . . ?
H20L C205 H20M 109.5 . . ?
C202 C205 H20N 109.5 . . ?
H20L C205 H20N 109.5 . . ?
H20M C205 H20N 109.5 . . ?
Cl8 C203 Cl7 112.6(9) . . ?
Cl8 C203 H90C 109.1 . . ?
Cl7 C203 H90C 109.1 . . ?
Cl8 C203 H90D 109.1 . . ?
Cl7 C203 H90D 109.1 . . ?
H90C C203 H90D 107.8 . . ?

_refine_diff_density_max         1.558
_refine_diff_density_min         -1.077
_refine_diff_density_rms         0.128



