#------------------------------------------------------------------------------
#$Date: 2019-11-23 15:25:05 +0200 (Sat, 23 Nov 2019) $
#$Revision: 233818 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/59/7235995.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7235995
loop_
_publ_author_name
'Jackson, Sam L.'
'Rananaware, Anushri'
'Rix, Colin'
'Bhosale, Sheshanath V.'
'Latham, Kay'
_publ_section_title
;
 Clathrate directed assembly of tetrapyridyl-tetraphenylethylene
 metal--organic frameworks
;
_journal_issue                   102
_journal_name_full               'RSC Advances'
_journal_page_first              84134
_journal_paper_doi               10.1039/C5RA18499A
_journal_volume                  5
_journal_year                    2015
_chemical_formula_moiety         'C46 H32 Cl2 Mn N4, 4(C2 Cl4)'
_chemical_formula_sum            'C54 H32 Cl18 Mn N4'
_chemical_formula_weight         1429.88
_space_group_crystal_system      orthorhombic
_space_group_IT_number           68
_space_group_name_Hall           '-A 2ab 2b'
_space_group_name_H-M_alt        'A c a a :2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_audit_creation_date             2015-07-09
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_audit_update_record
;
2015-07-13 deposited with the CCDC.
2015-09-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   23.717(4)
_cell_length_b                   29.432(5)
_cell_length_c                   34.422(6)
_cell_measurement_temperature    200(2)
_cell_volume                     24028(7)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL XPREP'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      200
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'APEX II CCD detector'
_diffrn_measurement_method       CCD
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1583
_diffrn_reflns_av_unetI/netI     0.0583
_diffrn_reflns_Laue_measured_fraction_full 0.967
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            229353
_diffrn_reflns_point_group_measured_fraction_full 0.967
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.002
_diffrn_reflns_theta_min         1.183
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.062
_exptl_absorpt_correction_T_max  0.940
_exptl_absorpt_correction_T_min  0.909
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.1504 before and 0.0840 after correction.
The Ratio of minimum to maximum transmission is 0.8607.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellow
_exptl_crystal_density_diffrn    1.581
_exptl_crystal_description       needle
_exptl_crystal_F_000             11440
_exptl_crystal_preparation       Luminescent
_exptl_crystal_recrystallization_method Layering
_exptl_crystal_size_max          0.555
_exptl_crystal_size_mid          0.075
_exptl_crystal_size_min          0.058
_refine_diff_density_max         0.883
_refine_diff_density_min         -0.578
_refine_diff_density_rms         0.105
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     698
_refine_ls_number_reflns         10535
_refine_ls_number_restraints     34
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.1620
_refine_ls_R_factor_gt           0.0875
_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)+(0.0910P)²+418.0942P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2384
_refine_ls_wR_factor_ref         0.2856
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5209
_reflns_number_total             10583
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5ra18499a2.cif
_cod_data_source_block           MnCl2tppe4TCE
_cod_original_sg_symbol_Hall     '-A 2ac 2c'
_cod_original_sg_symbol_H-M      'A c a a'
_cod_database_code               7235995
_shelxl_version_number           2013-4
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 C50-C49 \\sim C54-C53 \\sim C52-C51 \\sim C48-C47
 with sigma of 0.02
3. Rigid bond restraints
 C47, C48, C50, C49, C53, C54, C52, C51
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
C54 \\sim C53 \\sim C51 \\sim C52 \\sim C48 \\sim C47 \\sim C49 \\sim C50:
within 1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08
5.a Aromatic/amide H refined with riding coordinates:
 C24(H24), C25(H25), C27(H27), C28(H28), C30(H30), C31(H31), C33(H33),
 C34(H34), C35(H35), C36(H36), C38(H38), C39(H39), C41(H41), C42(H42), C44(H44),
  C45(H45), C1(H1), C2(H2), C4(H4), C5(H5), C7(H7), C8(H8), C10(H10), C11(H11),
 C14(H14), C15(H15), C17(H17), C18(H18), C20(H20), C21(H21), C22(H22), C23(H23)
;
_olex2_date_sample_data_collection 14/01/15
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x, -y, -z+1/2'
'-x+1/2, y, -z'
'x, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1'
'x, -y+1/2, -z+1'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x, y, z-1/2'
'x-1/2, -y, z'
'-x, -y+1/2, -z+1/2'
'x-1/2, y+1/2, -z'
'-x, y+1/2, z'
'x-1/2, -y+1/2, z+1/2'
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
C24 C 1.0377(4) 0.9505(4) 0.8284(3) 0.071(3) Uani 1 1 d . . .
H24 H 1.0696 0.9679 0.8232 0.085 Uiso 1 1 calc R . .
C25 C 1.0377(4) 0.9242(4) 0.8617(3) 0.072(4) Uani 1 1 d . . .
H25 H 1.0680 0.9259 0.8788 0.087 Uiso 1 1 calc R . .
C26 C 0.9934(3) 0.8956(3) 0.8696(2) 0.0354(18) Uani 1 1 d . . .
C27 C 0.9486(4) 0.8994(3) 0.8449(3) 0.058(3) Uani 1 1 d . . .
H27 H 0.9160 0.8827 0.8494 0.069 Uiso 1 1 calc R . .
C28 C 0.9514(4) 0.9276(3) 0.8136(3) 0.062(3) Uani 1 1 d . . .
H28 H 0.9197 0.9295 0.7978 0.074 Uiso 1 1 calc R . .
C29 C 0.9937(3) 0.8641(3) 0.9038(2) 0.0311(17) Uani 1 1 d . . .
C30 C 1.0337(3) 0.8672(3) 0.9326(2) 0.040(2) Uani 1 1 d . . .
H30 H 1.0607 0.8900 0.9312 0.048 Uiso 1 1 calc R . .
C31 C 1.0347(3) 0.8373(3) 0.9633(2) 0.0345(18) Uani 1 1 d . . .
H31 H 1.0623 0.8404 0.9823 0.041 Uiso 1 1 calc R . .
C32 C 0.9951(3) 0.8028(2) 0.96629(19) 0.0260(16) Uani 1 1 d . . .
C33 C 0.9544(3) 0.7995(2) 0.9375(2) 0.0286(17) Uani 1 1 d . . .
H33 H 0.9271 0.7769 0.9390 0.034 Uiso 1 1 calc R . .
C34 C 0.9539(3) 0.8294(3) 0.9066(2) 0.0313(18) Uani 1 1 d . . .
H34 H 0.9265 0.8264 0.8874 0.038 Uiso 1 1 calc R . .
C35 C 1.0477(4) 0.9223(3) 0.6923(3) 0.047(2) Uani 1 1 d . . .
H35 H 1.0812 0.9319 0.7037 0.057 Uiso 1 1 calc R . .
C36 C 1.0512(4) 0.8925(3) 0.6618(3) 0.053(2) Uani 1 1 d . . .
H36 H 1.0863 0.8827 0.6531 0.063 Uiso 1 1 calc R . .
C37 C 1.0022(3) 0.8768(3) 0.6438(2) 0.0357(18) Uani 1 1 d . . .
C38 C 0.9531(4) 0.8924(3) 0.6597(3) 0.053(3) Uani 1 1 d . . .
H38 H 0.9187 0.8829 0.6494 0.063 Uiso 1 1 calc R . .
C39 C 0.9539(4) 0.9218(3) 0.6903(3) 0.055(3) Uani 1 1 d . . .
H39 H 0.9193 0.9308 0.7005 0.066 Uiso 1 1 calc R . .
C40 C 1.0033(3) 0.8481(2) 0.6081(2) 0.0311(17) Uani 1 1 d . . .
C41 C 1.0458(3) 0.8533(3) 0.5806(2) 0.0327(18) Uani 1 1 d . . .
H41 H 1.0750 0.8736 0.5852 0.039 Uiso 1 1 calc R . .
C42 C 1.0450(3) 0.8287(2) 0.5467(2) 0.0306(17) Uani 1 1 d . . .
H42 H 1.0732 0.8332 0.5283 0.037 Uiso 1 1 calc R . .
C43 C 1.0026(3) 0.7971(2) 0.53934(19) 0.0246(15) Uani 1 1 d . . .
C44 C 0.9617(3) 0.7906(2) 0.5672(2) 0.0285(16) Uani 1 1 d . . .
H44 H 0.9339 0.7688 0.5635 0.034 Uiso 1 1 calc R . .
C45 C 0.9619(3) 0.8166(3) 0.6010(2) 0.0334(18) Uani 1 1 d . . .
H45 H 0.9333 0.8125 0.6192 0.040 Uiso 1 1 calc R . .
C46 C 1.0034(3) 0.7726(2) 0.5013(2) 0.0262(15) Uani 1 1 d . . .
N3 N 0.9957(3) 0.9526(2) 0.80361(17) 0.0340(15) Uani 1 1 d . . .
N4 N 0.9995(3) 0.9384(2) 0.70663(17) 0.0336(15) Uani 1 1 d . . .
Cl2 Cl 1.10114(10) 1.0000 0.7500 0.0280(6) Uani 1 2 d S T P
Cl3 Cl 0.89392(10) 1.0000 0.7500 0.0278(6) Uani 1 2 d S T P
Mn2 Mn 0.99769(6) 1.0000 0.7500 0.0196(3) Uani 1 2 d S T P
C1 C 0.7960(3) 0.8232(3) 0.5620(2) 0.042(2) Uani 1 1 d . . .
H1 H 0.8297 0.8159 0.5496 0.050 Uiso 1 1 calc R . .
C2 C 0.7981(3) 0.8524(3) 0.5934(2) 0.043(2) Uani 1 1 d . . .
H2 H 0.8326 0.8635 0.6019 0.052 Uiso 1 1 calc R . .
C3 C 0.7488(3) 0.8654(2) 0.6123(2) 0.0312(17) Uani 1 1 d . . .
C4 C 0.6992(4) 0.8474(3) 0.5973(3) 0.053(3) Uani 1 1 d . . .
H4 H 0.6648 0.8548 0.6085 0.063 Uiso 1 1 calc R . .
C5 C 0.7009(4) 0.8187(3) 0.5658(3) 0.057(3) Uani 1 1 d . . .
H5 H 0.6670 0.8081 0.5557 0.068 Uiso 1 1 calc R . .
C6 C 0.7490(3) 0.8952(2) 0.64645(19) 0.0278(16) Uani 1 1 d . . .
C7 C 0.7904(3) 0.8914(3) 0.6741(2) 0.0358(19) Uani 1 1 d . . .
H7 H 0.8191 0.8702 0.6708 0.043 Uiso 1 1 calc R . .
C8 C 0.7901(3) 0.9186(3) 0.7067(2) 0.0343(18) Uani 1 1 d . . .
H8 H 0.8187 0.9155 0.7251 0.041 Uiso 1 1 calc R . .
C9 C 0.7483(3) 0.9504(2) 0.71263(19) 0.0236(15) Uani 1 1 d . . .
C10 C 0.7056(3) 0.9547(3) 0.6852(2) 0.0344(18) Uani 1 1 d . . .
H10 H 0.6768 0.9758 0.6889 0.041 Uiso 1 1 calc R . .
C11 C 0.7062(3) 0.9275(3) 0.6524(2) 0.0381(19) Uani 1 1 d . . .
H11 H 0.6778 0.9306 0.6339 0.046 Uiso 1 1 calc R . .
C12 C 0.7496(3) 0.9766(2) 0.7497(2) 0.0254(15) Uani 1 1 d . . .
C13 C 0.7503(3) 0.9495(2) 0.78617(19) 0.0249(16) Uani 1 1 d . . .
C14 C 0.7867(3) 0.9570(3) 0.8167(2) 0.0355(18) Uani 1 1 d . . .
H14 H 0.8116 0.9814 0.8155 0.043 Uiso 1 1 calc R . .
C15 C 0.7873(3) 0.9291(3) 0.8493(2) 0.0349(18) Uani 1 1 d . . .
H15 H 0.8127 0.9347 0.8693 0.042 Uiso 1 1 calc R . .
C16 C 0.7504(3) 0.8931(2) 0.85220(19) 0.0253(16) Uani 1 1 d . . .
C17 C 0.7134(3) 0.8848(3) 0.8206(2) 0.0335(18) Uani 1 1 d . . .
H17 H 0.6886 0.8603 0.8215 0.040 Uiso 1 1 calc R . .
C18 C 0.7140(3) 0.9126(3) 0.7888(2) 0.0341(18) Uani 1 1 d . . .
H18 H 0.6894 0.9066 0.7683 0.041 Uiso 1 1 calc R . .
C19 C 0.7495(3) 0.8629(2) 0.88640(19) 0.0255(16) Uani 1 1 d . . .
C20 C 0.7947(3) 0.8605(3) 0.9121(2) 0.0337(18) Uani 1 1 d . . .
H20 H 0.8263 0.8788 0.9083 0.040 Uiso 1 1 calc R . .
C21 C 0.7927(3) 0.8308(3) 0.9435(2) 0.0328(18) Uani 1 1 d . . .
H21 H 0.8234 0.8299 0.9602 0.039 Uiso 1 1 calc R . .
C22 C 0.7057(3) 0.8060(3) 0.9262(2) 0.043(2) Uani 1 1 d . . .
H22 H 0.6745 0.7877 0.9311 0.051 Uiso 1 1 calc R . .
C23 C 0.7046(3) 0.8340(3) 0.8943(2) 0.039(2) Uani 1 1 d . . .
H23 H 0.6735 0.8336 0.8778 0.047 Uiso 1 1 calc R . .
N1 N 0.7493(3) 0.8051(2) 0.54866(16) 0.0296(14) Uani 1 1 d . . .
N2 N 0.7498(3) 0.8038(2) 0.95088(16) 0.0294(14) Uani 1 1 d . . .
Cl1 Cl 0.85452(10) 0.7500 0.5000 0.0259(6) Uani 1 2 d S T P
Mn1 Mn 0.7500 0.7500 0.5000 0.0198(5) Uani 1 4 d S T P
C51 C 1.1273(8) 0.7850(5) 0.8198(5) 0.127(6) Uani 1 1 d D U .
C52 C 1.1424(7) 0.8067(5) 0.7924(4) 0.110(5) Uani 1 1 d D U .
Cl13 Cl 1.20068(17) 0.80059(14) 0.76405(13) 0.1155(14) Uani 1 1 d . . .
Cl14 Cl 1.17161(19) 0.73969(13) 0.83441(14) 0.1282(16) Uani 1 1 d . . .
Cl15 Cl 1.09785(18) 0.85362(14) 0.77794(13) 0.1264(15) Uani 1 1 d . . .
Cl16 Cl 1.06953(18) 0.79260(14) 0.84765(13) 0.1293(17) Uani 1 1 d . . .
C53 C 1.1112(6) 0.7026(4) 0.7162(4) 0.105(5) Uani 1 1 d D U .
C54 C 1.1169(7) 0.7309(4) 0.6901(4) 0.108(5) Uani 1 1 d D U .
Cl17 Cl 1.1755(2) 0.73057(16) 0.66149(14) 0.1389(17) Uani 1 1 d . . .
Cl18 Cl 1.15883(18) 0.66220(14) 0.72644(15) 0.1325(16) Uani 1 1 d . . .
Cl19 Cl 1.0698(2) 0.77282(17) 0.6780(2) 0.186(3) Uani 1 1 d . . .
Cl20 Cl 1.0521(2) 0.7032(2) 0.74640(18) 0.169(2) Uani 1 1 d . . .
C47 C 0.6218(5) 0.9409(4) 0.9774(4) 0.076(3) Uani 1 1 d D U .
C48 C 0.6057(6) 0.9678(4) 0.9510(4) 0.099(4) Uani 1 1 d D U .
Cl9 Cl 0.64662(18) 0.97461(15) 0.90896(11) 0.1180(14) Uani 1 1 d . . .
Cl10 Cl 0.68157(15) 0.91088(13) 0.97574(11) 0.1022(11) Uani 1 1 d . . .
Cl11 Cl 0.54579(18) 0.99944(16) 0.95240(19) 0.157(2) Uani 1 1 d . . .
Cl12 Cl 0.57973(16) 0.93158(13) 1.01791(11) 0.1041(12) Uani 1 1 d . . .
C49 C 0.8475(6) 1.0307(5) 0.9386(4) 0.100(4) Uani 1 1 d D U .
C50 C 0.8685(6) 1.0586(4) 0.9610(4) 0.095(4) Uani 1 1 d D U .
Cl5 Cl 0.88669(18) 1.01447(15) 0.89709(11) 0.1168(14) Uani 1 1 d . . .
Cl6 Cl 0.93032(16) 1.08618(13) 0.95542(12) 0.1111(13) Uani 1 1 d . . .
Cl7 Cl 0.78568(16) 1.00279(15) 0.94319(13) 0.1209(15) Uani 1 1 d . . .
Cl8 Cl 0.83035(17) 1.07398(13) 1.00327(11) 0.1053(12) Uani 1 1 d . . .
Mn3 Mn 0.7500 0.7500 1.0000 0.0193(5) Uani 1 4 d S T P
Cl4 Cl 0.64659(10) 0.7500 1.0000 0.0259(6) Uani 1 2 d S T P
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
C25 C24 H24 117.8 . .
N3 C24 H24 117.8 . .
N3 C24 C25 124.4(9) . .
C24 C25 H25 119.7 . .
C26 C25 C24 120.5(8) . .
C26 C25 H25 119.7 . .
C25 C26 C29 122.2(7) . .
C27 C26 C25 114.8(7) . .
C27 C26 C29 123.0(7) . .
C26 C27 H27 119.8 . .
C28 C27 C26 120.4(8) . .
C28 C27 H27 119.8 . .
C27 C28 H28 117.2 . .
N3 C28 C27 125.5(8) . .
N3 C28 H28 117.2 . .
C30 C29 C26 122.0(7) . .
C30 C29 C34 117.7(6) . .
C34 C29 C26 120.4(7) . .
C29 C30 H30 119.2 . .
C31 C30 C29 121.7(7) . .
C31 C30 H30 119.2 . .
C30 C31 H31 119.5 . .
C30 C31 C32 121.0(7) . .
C32 C31 H31 119.5 . .
C31 C32 C33 117.9(6) . .
C31 C32 C46 118.6(6) . 11_756
C33 C32 C46 123.4(6) . 11_756
C32 C33 H33 119.6 . .
C34 C33 C32 120.8(7) . .
C34 C33 H33 119.6 . .
C29 C34 H34 119.5 . .
C33 C34 C29 121.0(7) . .
C33 C34 H34 119.5 . .
C36 C35 H35 117.9 . .
N4 C35 H35 117.9 . .
N4 C35 C36 124.3(8) . .
C35 C36 H36 119.9 . .
C35 C36 C37 120.1(8) . .
C37 C36 H36 119.9 . .
C36 C37 C40 122.6(7) . .
C38 C37 C36 115.0(7) . .
C38 C37 C40 122.3(7) . .
C37 C38 H38 119.7 . .
C37 C38 C39 120.6(8) . .
C39 C38 H38 119.7 . .
C38 C39 H39 117.4 . .
N4 C39 C38 125.2(8) . .
N4 C39 H39 117.4 . .
C41 C40 C37 120.8(7) . .
C45 C40 C37 121.0(7) . .
C45 C40 C41 118.2(6) . .
C40 C41 H41 119.6 . .
C42 C41 C40 120.7(7) . .
C42 C41 H41 119.6 . .
C41 C42 H42 119.5 . .
C41 C42 C43 121.0(7) . .
C43 C42 H42 119.5 . .
C42 C43 C46 118.1(6) . .
C44 C43 C42 118.3(6) . .
C44 C43 C46 123.6(6) . .
C43 C44 H44 119.8 . .
C43 C44 C45 120.4(7) . .
C45 C44 H44 119.8 . .
C40 C45 C44 121.3(7) . .
C40 C45 H45 119.3 . .
C44 C45 H45 119.3 . .
C43 C46 C32 114.8(6) . 11_755
C46 C46 C32 122.5(8) 7_565 11_755
C46 C46 C43 122.7(8) 7_565 .
C24 N3 C28 114.0(7) . .
C24 N3 Mn2 122.1(6) . .
C28 N3 Mn2 123.8(5) . .
C35 N4 Mn2 121.7(5) . .
C39 N4 C35 114.7(7) . .
C39 N4 Mn2 122.8(5) . .
N3 Mn2 N3 177.7(3) . 3_576
N3 Mn2 N4 92.4(2) . .
N3 Mn2 N4 92.4(2) 3_576 3_576
N3 Mn2 N4 87.6(2) . 3_576
N3 Mn2 N4 87.6(2) 3_576 .
N3 Mn2 Cl2 91.15(16) . .
N3 Mn2 Cl2 91.15(16) 3_576 .
N3 Mn2 Cl3 88.85(16) . .
N3 Mn2 Cl3 88.85(16) 3_576 .
N4 Mn2 N4 177.9(3) 3_576 .
N4 Mn2 Cl2 88.93(16) 3_576 .
N4 Mn2 Cl2 88.93(16) . .
N4 Mn2 Cl3 91.07(16) 3_576 .
N4 Mn2 Cl3 91.07(16) . .
Cl2 Mn2 Cl3 180.0 . .
C2 C1 H1 118.1 . .
N1 C1 H1 118.1 . .
N1 C1 C2 123.7(7) . .
C1 C2 H2 119.8 . .
C1 C2 C3 120.5(7) . .
C3 C2 H2 119.8 . .
C2 C3 C6 122.4(7) . .
C4 C3 C2 115.6(7) . .
C4 C3 C6 121.9(7) . .
C3 C4 H4 119.9 . .
C5 C4 C3 120.2(8) . .
C5 C4 H4 119.9 . .
C4 C5 H5 118.3 . .
N1 C5 C4 123.4(8) . .
N1 C5 H5 118.3 . .
C7 C6 C3 120.7(7) . .
C7 C6 C11 118.1(6) . .
C11 C6 C3 121.1(7) . .
C6 C7 H7 119.5 . .
C6 C7 C8 121.0(7) . .
C8 C7 H7 119.5 . .
C7 C8 H8 119.4 . .
C9 C8 C7 121.1(7) . .
C9 C8 H8 119.4 . .
C8 C9 C10 119.1(6) . .
C8 C9 C12 117.5(6) . .
C10 C9 C12 123.3(6) . .
C9 C10 H10 120.2 . .
C11 C10 C9 119.5(7) . .
C11 C10 H10 120.2 . .
C6 C11 H11 119.4 . .
C10 C11 C6 121.1(7) . .
C10 C11 H11 119.4 . .
C12 C12 C9 122.1(8) 3_576 .
C12 C12 C13 121.5(8) 3_576 .
C13 C12 C9 116.4(6) . .
C14 C13 C12 124.3(7) . .
C14 C13 C18 117.7(7) . .
C18 C13 C12 117.9(6) . .
C13 C14 H14 119.1 . .
C13 C14 C15 121.7(7) . .
C15 C14 H14 119.1 . .
C14 C15 H15 119.8 . .
C16 C15 C14 120.4(7) . .
C16 C15 H15 119.8 . .
C15 C16 C17 118.1(6) . .
C15 C16 C19 122.0(6) . .
C17 C16 C19 119.9(6) . .
C16 C17 H17 119.8 . .
C18 C17 C16 120.3(7) . .
C18 C17 H17 119.8 . .
C13 C18 H18 119.1 . .
C17 C18 C13 121.7(7) . .
C17 C18 H18 119.1 . .
C20 C19 C16 121.7(6) . .
C23 C19 C16 122.4(7) . .
C23 C19 C20 115.8(6) . .
C19 C20 H20 120.1 . .
C21 C20 C19 119.8(7) . .
C21 C20 H20 120.1 . .
C20 C21 H21 118.0 . .
N2 C21 C20 124.0(7) . .
N2 C21 H21 118.0 . .
C23 C22 H22 118.4 . .
N2 C22 H22 118.4 . .
N2 C22 C23 123.2(7) . .
C19 C23 H23 119.7 . .
C22 C23 C19 120.6(7) . .
C22 C23 H23 119.7 . .
C1 N1 C5 116.4(6) . .
C1 N1 Mn1 121.8(5) . .
C5 N1 Mn1 121.7(5) . .
C21 N2 C22 116.6(6) . .
C21 N2 Mn3 123.6(5) . .
C22 N2 Mn3 119.6(5) . .
N1 Mn1 N1 179.2(3) 7_565 .
N1 Mn1 N1 179.2(3) 4_656 6_664
N1 Mn1 N1 88.1(3) 7_565 4_656
N1 Mn1 N1 91.9(3) 4_656 .
N1 Mn1 N1 91.9(3) 7_565 6_664
N1 Mn1 N1 88.1(3) 6_664 .
N1 Mn1 Cl1 90.41(15) 7_565 .
N1 Mn1 Cl1 89.59(15) 7_565 6_664
N1 Mn1 Cl1 89.59(15) . 6_664
N1 Mn1 Cl1 89.59(15) 4_656 .
N1 Mn1 Cl1 90.41(15) 4_656 6_664
N1 Mn1 Cl1 89.59(15) 6_664 .
N1 Mn1 Cl1 90.41(15) . .
N1 Mn1 Cl1 90.41(15) 6_664 6_664
Cl1 Mn1 Cl1 180.0 . 6_664
C52 C51 Cl14 116.7(15) . .
C52 C51 Cl16 128.4(17) . .
Cl16 C51 Cl14 115.0(9) . .
C51 C52 Cl13 129.8(16) . .
C51 C52 Cl15 116.8(15) . .
Cl13 C52 Cl15 113.4(8) . .
C54 C53 Cl18 124.0(15) . .
C54 C53 Cl20 121.0(13) . .
Cl18 C53 Cl20 115.0(8) . .
C53 C54 Cl17 120.4(14) . .
C53 C54 Cl19 126.3(15) . .
Cl17 C54 Cl19 113.3(9) . .
C48 C47 Cl10 124.3(11) . .
C48 C47 Cl12 120.2(12) . .
Cl10 C47 Cl12 115.5(7) . .
C47 C48 Cl9 119.9(12) . .
C47 C48 Cl11 125.1(13) . .
Cl11 C48 Cl9 115.0(8) . .
C50 C49 Cl5 118.3(13) . .
C50 C49 Cl7 128.1(14) . .
Cl7 C49 Cl5 113.5(8) . .
C49 C50 Cl6 126.9(14) . .
C49 C50 Cl8 118.6(13) . .
Cl6 C50 Cl8 114.5(8) . .
N2 Mn3 N2 86.2(3) 6_664 .
N2 Mn3 N2 93.8(3) 4_657 .
N2 Mn3 N2 93.8(3) 6_664 7_566
N2 Mn3 N2 179.8(3) 7_566 .
N2 Mn3 N2 179.8(3) 4_657 6_664
N2 Mn3 N2 86.2(3) 4_657 7_566
N2 Mn3 Cl4 90.12(15) 4_657 .
N2 Mn3 Cl4 89.88(15) 6_664 6_664
N2 Mn3 Cl4 90.12(15) . 6_664
N2 Mn3 Cl4 90.12(15) 6_664 .
N2 Mn3 Cl4 90.12(15) 7_566 6_664
N2 Mn3 Cl4 89.88(15) 7_566 .
N2 Mn3 Cl4 89.88(15) . .
N2 Mn3 Cl4 89.88(15) 4_657 6_664
Cl4 Mn3 Cl4 180.0 . 6_664
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C24 H24 0.9300 .
C24 C25 1.383(12) .
C24 N3 1.312(10) .
C25 H25 0.9300 .
C25 C26 1.375(12) .
C26 C27 1.367(11) .
C26 C29 1.495(10) .
C27 H27 0.9300 .
C27 C28 1.361(12) .
C28 H28 0.9300 .
C28 N3 1.328(10) .
C29 C30 1.375(10) .
C29 C34 1.394(10) .
C30 H30 0.9300 .
C30 C31 1.374(10) .
C31 H31 0.9300 .
C31 C32 1.388(10) .
C32 C33 1.389(10) .
C32 C46 1.497(10) 11_756
C33 H33 0.9300 .
C33 C34 1.380(10) .
C34 H34 0.9300 .
C35 H35 0.9300 .
C35 C36 1.369(12) .
C35 N4 1.332(10) .
C36 H36 0.9300 .
C36 C37 1.396(11) .
C37 C38 1.366(11) .
C37 C40 1.494(10) .
C38 H38 0.9300 .
C38 C39 1.366(11) .
C39 H39 0.9300 .
C39 N4 1.314(10) .
C40 C41 1.389(10) .
C40 C45 1.374(10) .
C41 H41 0.9300 .
C41 C42 1.375(10) .
C42 H42 0.9300 .
C42 C43 1.393(10) .
C43 C44 1.377(10) .
C43 C46 1.494(9) .
C44 H44 0.9300 .
C44 C45 1.391(10) .
C45 H45 0.9300 .
C46 C32 1.497(10) 11_755
C46 C46 1.335(14) 7_565
N3 Mn2 2.314(6) .
N4 Mn2 2.349(6) .
Cl2 Mn2 2.454(3) .
Cl3 Mn2 2.461(3) .
Mn2 N3 2.314(6) 3_576
Mn2 N4 2.349(6) 3_576
C1 H1 0.9300 .
C1 C2 1.383(11) .
C1 N1 1.312(10) .
C2 H2 0.9300 .
C2 C3 1.390(11) .
C3 C4 1.390(11) .
C3 C6 1.467(9) .
C4 H4 0.9300 .
C4 C5 1.375(11) .
C5 H5 0.9300 .
C5 N1 1.351(10) .
C6 C7 1.371(10) .
C6 C11 1.406(10) .
C7 H7 0.9300 .
C7 C8 1.379(10) .
C8 H8 0.9300 .
C8 C9 1.378(10) .
C9 C10 1.390(10) .
C9 C12 1.491(9) .
C10 H10 0.9300 .
C10 C11 1.386(10) .
C11 H11 0.9300 .
C12 C12 1.377(14) 3_576
C12 C13 1.488(10) .
C13 C14 1.379(10) .
C13 C18 1.389(10) .
C14 H14 0.9300 .
C14 C15 1.391(10) .
C15 H15 0.9300 .
C15 C16 1.376(10) .
C16 C17 1.419(10) .
C16 C19 1.477(9) .
C17 H17 0.9300 .
C17 C18 1.366(10) .
C18 H18 0.9300 .
C19 C20 1.393(10) .
C19 C23 1.389(10) .
C20 H20 0.9300 .
C20 C21 1.391(10) .
C21 H21 0.9300 .
C21 N2 1.315(9) .
C22 H22 0.9300 .
C22 C23 1.374(10) .
C22 N2 1.349(9) .
C23 H23 0.9300 .
N1 Mn1 2.331(5) .
N2 Mn3 2.315(6) .
Cl1 Mn1 2.479(2) .
Mn1 N1 2.331(6) 4_656
Mn1 N1 2.331(5) 6_664
Mn1 N1 2.331(5) 7_565
Mn1 Cl1 2.479(2) 6_664
C51 C52 1.196(14) .
C51 Cl14 1.769(18) .
C51 Cl16 1.687(16) .
C52 Cl13 1.701(15) .
C52 Cl15 1.809(17) .
C53 C54 1.234(14) .
C53 Cl18 1.676(14) .
C53 Cl20 1.747(17) .
C54 Cl17 1.701(17) .
C54 Cl19 1.715(15) .
C47 C48 1.263(13) .
C47 Cl10 1.671(13) .
C47 Cl12 1.738(12) .
C48 Cl9 1.753(16) .
C48 Cl11 1.701(14) .
C49 C50 1.231(13) .
C49 Cl5 1.770(16) .
C49 Cl7 1.690(14) .
C50 Cl6 1.687(14) .
C50 Cl8 1.772(15) .
Mn3 N2 2.315(6) 4_657
Mn3 N2 2.315(6) 7_566
Mn3 N2 2.315(6) 6_664
Mn3 Cl4 2.453(2) .
Mn3 Cl4 2.453(2) 6_664
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_4
C24 C25 C26 C27 -6.8(17) . .
C24 C25 C26 C29 175.5(10) . .
C25 C24 N3 C28 1.4(17) . .
C25 C24 N3 Mn2 177.3(10) . .
C25 C26 C27 C28 4.3(15) . .
C25 C26 C29 C30 11.0(14) . .
C25 C26 C29 C34 -166.9(9) . .
C26 C27 C28 N3 1.2(18) . .
C26 C29 C30 C31 -178.1(8) . .
C26 C29 C34 C33 178.6(7) . .
C27 C26 C29 C30 -166.6(9) . .
C27 C26 C29 C34 15.5(13) . .
C27 C28 N3 C24 -4.1(16) . .
C27 C28 N3 Mn2 -179.9(9) . .
C29 C26 C27 C28 -177.9(9) . .
C29 C30 C31 C32 0.1(13) . .
C30 C29 C34 C33 0.6(12) . .
C30 C31 C32 C33 -0.4(12) . .
C30 C31 C32 C46 -177.2(7) . 11_756
C31 C32 C33 C34 0.8(11) . .
C32 C33 C34 C29 -0.9(12) . .
C34 C29 C30 C31 -0.1(13) . .
C35 C36 C37 C38 -1.7(14) . .
C35 C36 C37 C40 173.6(8) . .
C36 C35 N4 C39 3.0(14) . .
C36 C35 N4 Mn2 -167.4(8) . .
C36 C37 C38 C39 1.2(14) . .
C36 C37 C40 C41 -32.1(12) . .
C36 C37 C40 C45 149.3(9) . .
C37 C38 C39 N4 1.6(17) . .
C37 C40 C41 C42 -176.3(7) . .
C37 C40 C45 C44 178.1(7) . .
C38 C37 C40 C41 142.9(9) . .
C38 C37 C40 C45 -35.7(12) . .
C38 C39 N4 C35 -3.6(15) . .
C38 C39 N4 Mn2 166.6(8) . .
C40 C37 C38 C39 -174.1(9) . .
C40 C41 C42 C43 -1.7(12) . .
C41 C40 C45 C44 -0.5(12) . .
C41 C42 C43 C44 -0.9(11) . .
C41 C42 C43 C46 178.1(7) . .
C42 C43 C44 C45 2.7(11) . .
C42 C43 C46 C32 -54.5(9) . 11_755
C42 C43 C46 C46 124.8(5) . 7_565
C43 C44 C45 C40 -2.0(12) . .
C44 C43 C46 C32 124.4(7) . 11_755
C44 C43 C46 C46 -56.3(8) . 7_565
C45 C40 C41 C42 2.4(12) . .
C46 C32 C33 C34 177.4(7) 11_756 .
C46 C43 C44 C45 -176.2(7) . .
N3 C24 C25 C26 4(2) . .
N4 C35 C36 C37 -0.5(15) . .
C1 C2 C3 C4 -0.5(13) . .
C1 C2 C3 C6 178.0(8) . .
C2 C1 N1 C5 4.2(13) . .
C2 C1 N1 Mn1 -173.2(7) . .
C2 C3 C4 C5 0.2(14) . .
C2 C3 C6 C7 -37.9(11) . .
C2 C3 C6 C11 143.8(8) . .
C3 C4 C5 N1 2.4(16) . .
C3 C6 C7 C8 -178.6(7) . .
C3 C6 C11 C10 178.2(7) . .
C4 C3 C6 C7 140.4(9) . .
C4 C3 C6 C11 -37.8(12) . .
C4 C5 N1 C1 -4.5(14) . .
C4 C5 N1 Mn1 172.9(8) . .
C6 C3 C4 C5 -178.3(9) . .
C6 C7 C8 C9 0.2(12) . .
C7 C6 C11 C10 -0.1(12) . .
C7 C8 C9 C10 0.3(11) . .
C7 C8 C9 C12 176.9(7) . .
C8 C9 C10 C11 -0.6(11) . .
C8 C9 C12 C12 125.3(5) . 3_576
C8 C9 C12 C13 -55.4(9) . .
C9 C10 C11 C6 0.5(12) . .
C9 C12 C13 C14 132.3(7) . .
C9 C12 C13 C18 -43.8(9) . .
C10 C9 C12 C12 -58.2(8) . 3_576
C10 C9 C12 C13 121.0(8) . .
C11 C6 C7 C8 -0.3(12) . .
C12 C9 C10 C11 -177.0(7) . .
C12 C12 C13 C14 -48.4(8) 3_576 .
C12 C12 C13 C18 135.4(5) 3_576 .
C12 C13 C14 C15 -176.7(7) . .
C12 C13 C18 C17 177.4(7) . .
C13 C14 C15 C16 -1.0(12) . .
C14 C13 C18 C17 1.0(11) . .
C14 C15 C16 C17 2.0(11) . .
C14 C15 C16 C19 -179.7(7) . .
C15 C16 C17 C18 -1.5(11) . .
C15 C16 C19 C20 -18.4(11) . .
C15 C16 C19 C23 163.9(8) . .
C16 C17 C18 C13 0.0(12) . .
C16 C19 C20 C21 -178.5(7) . .
C16 C19 C23 C22 179.3(8) . .
C17 C16 C19 C20 160.0(7) . .
C17 C16 C19 C23 -17.8(11) . .
C18 C13 C14 C15 -0.5(11) . .
C19 C16 C17 C18 -179.9(7) . .
C19 C20 C21 N2 0.2(12) . .
C20 C19 C23 C22 1.4(12) . .
C20 C21 N2 C22 -0.5(12) . .
C20 C21 N2 Mn3 174.5(6) . .
C23 C19 C20 C21 -0.6(11) . .
C23 C22 N2 C21 1.3(13) . .
C23 C22 N2 Mn3 -173.8(7) . .
N1 C1 C2 C3 -1.8(14) . .
N2 C22 C23 C19 -1.9(14) . .
Cl14 C51 C52 Cl13 1(3) . .
Cl14 C51 C52 Cl15 -179.0(8) . .
Cl16 C51 C52 Cl13 179.0(10) . .
Cl16 C51 C52 Cl15 -1(3) . .
Cl18 C53 C54 Cl17 0(2) . .
Cl18 C53 C54 Cl19 179.7(9) . .
Cl20 C53 C54 Cl17 178.7(8) . .
Cl20 C53 C54 Cl19 -2(2) . .
Cl10 C47 C48 Cl9 1.2(17) . .
Cl10 C47 C48 Cl11 -178.8(7) . .
Cl12 C47 C48 Cl9 -176.5(6) . .
Cl12 C47 C48 Cl11 3.5(18) . .
Cl5 C49 C50 Cl6 4(2) . .
Cl5 C49 C50 Cl8 -178.4(7) . .
Cl7 C49 C50 Cl6 -179.7(8) . .
Cl7 C49 C50 Cl8 -2(2) . .
