# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2022

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

data_r-mephc2h3nh3mncl4h2o_auto
_database_code_depnum_ccdc_archive 'CCDC 2190483'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/D2DT02928F 2022
loop_
_audit_author_name
_audit_author_address
'Kouji Taniguchi'
;Tokyo Institute of Technology
Japan
;
_audit_update_record             
;
2022-07-15 deposited with the CCDC.	2022-10-27 downloaded from the CCDC.
;
_audit_creation_date             2021-03-01
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2019.04.23 svn.r3594 for Rigaku Oxford Diffraction, GUI svn.r5739)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(Cl4 H2 Mn O), 4(C9 H14 N)'
_chemical_formula_sum            'C18 H30 Cl4 Mn N2 O'
_chemical_formula_weight         487.18
_chemical_absolute_configuration syn
_chemical_melting_point          ?
_chemical_oxdiff_formula         C18H30Cl4Mn1N2O1
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   17.5439(4)
_cell_length_b                   7.2896(2)
_cell_length_c                   17.6559(5)
_cell_angle_alpha                90
_cell_angle_beta                 90.502(2)
_cell_angle_gamma                90
_cell_volume                     2257.89(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    14559
_cell_measurement_temperature    103
_cell_measurement_theta_max      30.8070
_cell_measurement_theta_min      2.3130
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.068
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.73662
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.89a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            white
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    1.433
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1012
_exptl_crystal_size_max          0.204
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.009
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0427
_diffrn_reflns_av_unetI/netI     0.0507
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.840
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            33573
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.778
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.259
_diffrn_reflns_theta_min         1.629
_diffrn_ambient_temperature      103
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.840
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -14.00  68.00   0.50  277.63    --   -3.97  38.00-150.00  164
  2  ω    -11.00  37.00   0.50  277.63    --    4.28 -99.00-180.00   96
  3  ω    -11.00  37.00   0.50  277.63    --    4.28 -99.00  30.00   96
  4  ω     -7.00  77.00   0.50  277.63    --    4.28  38.00 -30.00  168
  5  ω    -26.00  68.00   0.50  277.63    --   -3.97  77.00-120.00  188
  6  ω    -11.00  32.00   0.50  277.63    --    4.28 -99.00 120.00   86
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_specimen_support 'Mitegen 50um'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0110367000
_diffrn_orient_matrix_UB_12      -0.0213487000
_diffrn_orient_matrix_UB_13      -0.0377235000
_diffrn_orient_matrix_UB_21      -0.0133223000
_diffrn_orient_matrix_UB_22      0.0910860000
_diffrn_orient_matrix_UB_23      -0.0050738000
_diffrn_orient_matrix_UB_31      0.0365463000
_diffrn_orient_matrix_UB_32      0.0267501000
_diffrn_orient_matrix_UB_33      -0.0128440000
_diffrn_oxdiff_digest_frames     
;
01d61265faf96849d87cffb65b92fa2006000253ca8
;
_diffrn_oxdiff_digest_hkl        
;
017b80d0a557134e2145f54ccdd2f35ab1af47
;
_diffrn_radiation_collimation    0.3
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_current           24.0
_diffrn_source_power             1.2
_diffrn_source_target            Mo
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.732
_reflns_Friedel_fraction_full    0.997
_reflns_Friedel_fraction_max     0.708
_reflns_number_gt                10180
_reflns_number_total             11472
_reflns_odcompleteness_completeness 99.96
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.89a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.89a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.89a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.839
_refine_diff_density_min         -0.317
_refine_diff_density_rms         0.073
_refine_ls_abs_structure_details 
;
 Flack x determined using 3996 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.016(9)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     479
_refine_ls_number_reflns         11472
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0398
_refine_ls_R_factor_gt           0.0307
_refine_ls_restrained_S_all      1.009
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0303P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0620
_refine_ls_wR_factor_ref         0.0644
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2.a Rotating group:
 O2(H2D,H2E), O1(H1F,H1G)
2.b Ternary CH refined with riding coordinates:
 C20(H20), C29(H29), C11(H11), C2(H2)
2.c Secondary CH2 refined with riding coordinates:
 C19(H19A,H19B), C1(H1D,H1E), C28(H28A,H28B), C10(H10A,H10B)
2.d Aromatic/amide H refined with riding coordinates:
 C33(H33), C32(H32), C27(H27), C36(H36), C26(H26), C23(H23), C5(H5), C35(H35),
 C34(H34), C25(H25), C14(H14), C18(H18), C24(H24), C9(H9), C15(H15), C16(H16),
 C7(H7), C6(H6), C17(H17), C8(H8)
2.e Idealised Me refined as rotating group:
 N4(H4A,H4B,H4C), N1(H1A,H1B,H1C), N2(H2A,H2B,H2C), N3(H3D,H3E,H3F), C30(H30A,
 H30B,H30C), C21(H21A,H21B,H21C), C3(H3A,H3B,H3C), C12(H12A,H12B,H12C)
;
_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
Mn1 Mn 0.09560(2) 0.23064(6) 0.46404(2) 0.01015(9) Uani 1 1 d . . . . .
Mn2 Mn 0.39813(2) 0.13397(6) 0.52815(2) 0.01052(9) Uani 1 1 d . . . . .
Cl2 Cl -0.02006(4) 0.43142(10) 0.49054(4) 0.01183(13) Uani 1 1 d . . . . .
Cl7 Cl 0.36113(4) 0.19377(9) 0.39204(4) 0.01250(15) Uani 1 1 d . . . . .
Cl3 Cl 0.13597(4) 0.24066(10) 0.60402(4) 0.01254(14) Uani 1 1 d . . . . .
Cl5 Cl 0.31221(4) -0.14744(10) 0.54098(4) 0.01373(14) Uani 1 1 d . . . . .
Cl6 Cl 0.50765(4) -0.08477(9) 0.48806(4) 0.01223(14) Uani 1 1 d . . . . .
Cl4 Cl 0.04984(4) 0.16839(9) 0.33339(4) 0.01377(15) Uani 1 1 d . . . . .
Cl1 Cl 0.18137(4) 0.50319(10) 0.43943(4) 0.01323(14) Uani 1 1 d . . . . .
Cl8 Cl 0.44118(4) 0.11957(11) 0.66115(4) 0.01441(14) Uani 1 1 d . . . . .
O2 O 0.30581(11) 0.3251(3) 0.55812(12) 0.0163(5) Uani 1 1 d . . . . .
H2D H 0.271116 0.267759 0.581973 0.024 Uiso 1 1 d GR . . . .
H2E H 0.283667 0.362682 0.517811 0.024 Uiso 1 1 d GR . . . .
O1 O 0.19212(11) 0.0495(3) 0.43577(11) 0.0141(4) Uani 1 1 d . . . . .
H1F H 0.210798 0.004782 0.476328 0.021 Uiso 1 1 d GR . . . .
H1G H 0.228069 0.113154 0.417258 0.021 Uiso 1 1 d GR . . . .
N4 N 0.37733(14) 0.6394(4) 0.38933(14) 0.0153(5) Uani 1 1 d . . . . .
H4A H 0.363961 0.519825 0.382679 0.018 Uiso 1 1 calc GR . . . .
H4B H 0.347054 0.690900 0.425110 0.018 Uiso 1 1 calc GR . . . .
H4C H 0.426900 0.645955 0.404702 0.018 Uiso 1 1 calc GR . . . .
N1 N -0.04638(13) 0.2313(4) 0.64947(13) 0.0129(5) Uani 1 1 d . . . . .
H1A H -0.077354 0.187163 0.612089 0.015 Uiso 1 1 calc GR . . . .
H1B H 0.003174 0.213893 0.636450 0.015 Uiso 1 1 calc GR . . . .
H1C H -0.055296 0.353270 0.655873 0.015 Uiso 1 1 calc GR . . . .
N2 N 0.54242(15) 0.1826(4) 0.34947(14) 0.0170(6) Uani 1 1 d . . . . .
H2A H 0.565038 0.294923 0.350083 0.020 Uiso 1 1 calc GR . . . .
H2B H 0.560870 0.113980 0.388592 0.020 Uiso 1 1 calc GR . . . .
H2C H 0.491124 0.196054 0.354323 0.020 Uiso 1 1 calc GR . . . .
N3 N 0.14009(15) 0.6838(4) 0.60651(14) 0.0165(6) Uani 1 1 d . . . . .
H3D H 0.098537 0.724340 0.580223 0.020 Uiso 1 1 calc GR . . . .
H3E H 0.135858 0.560980 0.614602 0.020 Uiso 1 1 calc GR . . . .
H3F H 0.182919 0.706905 0.579409 0.020 Uiso 1 1 calc GR . . . .
C31 C 0.27437(16) 0.8621(4) 0.22210(16) 0.0139(6) Uani 1 1 d . . . . .
C22 C 0.22711(16) 0.8788(4) 0.78816(16) 0.0144(6) Uani 1 1 d . . . . .
C20 C 0.21858(16) 0.7413(4) 0.72443(16) 0.0148(6) Uani 1 1 d . . . . .
H20 H 0.261915 0.760506 0.688878 0.018 Uiso 1 1 calc R . . . .
C29 C 0.28770(16) 0.7167(4) 0.28150(16) 0.0138(6) Uani 1 1 d . . . . .
H29 H 0.249721 0.735478 0.322695 0.017 Uiso 1 1 calc R . . . .
C33 C 0.20427(17) 1.1289(4) 0.17855(17) 0.0181(6) Uani 1 1 d . . . . .
H33 H 0.165793 1.218255 0.186798 0.022 Uiso 1 1 calc R . . . .
C30 C 0.27642(17) 0.5229(4) 0.24948(17) 0.0174(6) Uani 1 1 d . . . . .
H30A H 0.227537 0.516557 0.222322 0.026 Uiso 1 1 calc GR . . . .
H30B H 0.276638 0.433959 0.291105 0.026 Uiso 1 1 calc GR . . . .
H30C H 0.317883 0.494371 0.214561 0.026 Uiso 1 1 calc GR . . . .
C32 C 0.22001(16) 0.9980(4) 0.23363(16) 0.0161(6) Uani 1 1 d . . . . .
H32 H 0.193154 1.001357 0.280099 0.019 Uiso 1 1 calc R . . . .
C19 C 0.14495(16) 0.7813(4) 0.68100(16) 0.0160(6) Uani 1 1 d . . . . .
H19A H 0.101108 0.744293 0.712439 0.019 Uiso 1 1 calc R . . . .
H19B H 0.141090 0.915079 0.672093 0.019 Uiso 1 1 calc R . . . .
C21 C 0.22297(17) 0.5432(4) 0.75308(18) 0.0194(6) Uani 1 1 d . . . . .
H21A H 0.268600 0.528200 0.784893 0.029 Uiso 1 1 calc GR . . . .
H21B H 0.225588 0.459343 0.709813 0.029 Uiso 1 1 calc GR . . . .
H21C H 0.177540 0.515457 0.782876 0.029 Uiso 1 1 calc GR . . . .
C1 C -0.06222(18) 0.1321(4) 0.72167(16) 0.0193(6) Uani 1 1 d . . . . .
H1D H -0.034062 0.014415 0.721654 0.023 Uiso 1 1 calc R . . . .
H1E H -0.117314 0.103334 0.723709 0.023 Uiso 1 1 calc R . . . .
C27 C 0.27845(16) 1.0229(4) 0.78078(17) 0.0184(6) Uani 1 1 d . . . . .
H27 H 0.306360 1.035578 0.735217 0.022 Uiso 1 1 calc R . . . .
C13 C 0.56405(18) 0.1036(5) 0.13567(17) 0.0244(7) Uani 1 1 d . . . . .
C28 C 0.36755(16) 0.7410(4) 0.31581(16) 0.0160(6) Uani 1 1 d . . . . .
H28A H 0.405812 0.696335 0.279288 0.019 Uiso 1 1 calc R . . . .
H28B H 0.377121 0.873211 0.324534 0.019 Uiso 1 1 calc R . . . .
C36 C 0.31411(16) 0.8628(4) 0.15387(16) 0.0169(6) Uani 1 1 d . . . . .
H36 H 0.351378 0.771083 0.144704 0.020 Uiso 1 1 calc R . . . .
C10 C 0.55918(19) 0.0887(5) 0.27631(17) 0.0219(7) Uani 1 1 d . . . . .
H10A H 0.527153 -0.022638 0.271985 0.026 Uiso 1 1 calc R . . . .
H10B H 0.613209 0.049511 0.276423 0.026 Uiso 1 1 calc R . . . .
C4 C -0.05864(17) 0.1204(5) 0.86128(17) 0.0236(7) Uani 1 1 d . . . . .
C26 C 0.28956(19) 1.1485(4) 0.8389(2) 0.0238(7) Uani 1 1 d . . . . .
H26 H 0.326198 1.243487 0.833727 0.029 Uiso 1 1 calc R . . . .
C23 C 0.18502(16) 0.8666(4) 0.85443(17) 0.0183(6) Uani 1 1 d . . . . .
H23 H 0.149307 0.769851 0.860352 0.022 Uiso 1 1 calc R . . . .
C5 C -0.1161(2) 0.1747(5) 0.90868(19) 0.0258(8) Uani 1 1 d . . . . .
H5 H -0.143590 0.284003 0.897964 0.031 Uiso 1 1 calc R . . . .
C35 C 0.29978(17) 0.9961(5) 0.09921(17) 0.0206(6) Uani 1 1 d . . . . .
H35 H 0.327690 0.996142 0.053341 0.025 Uiso 1 1 calc R . . . .
C34 C 0.24467(18) 1.1291(5) 0.11174(18) 0.0215(6) Uani 1 1 d . . . . .
H34 H 0.234743 1.220057 0.074413 0.026 Uiso 1 1 calc R . . . .
C3 C 0.04184(18) 0.3024(5) 0.79324(18) 0.0261(8) Uani 1 1 d . . . . .
H3A H 0.075508 0.195183 0.791781 0.039 Uiso 1 1 calc GR . . . .
H3B H 0.052099 0.372820 0.839490 0.039 Uiso 1 1 calc GR . . . .
H3C H 0.051166 0.379791 0.748893 0.039 Uiso 1 1 calc GR . . . .
C25 C 0.24736(19) 1.1352(5) 0.90432(18) 0.0238(7) Uani 1 1 d . . . . .
H25 H 0.254389 1.222092 0.943859 0.029 Uiso 1 1 calc R . . . .
C11 C 0.54446(19) 0.2109(5) 0.20786(18) 0.0231(7) Uani 1 1 d . . . . .
H11 H 0.579909 0.318084 0.211425 0.028 Uiso 1 1 calc R . . . .
C2 C -0.03995(18) 0.2399(5) 0.79254(17) 0.0240(7) Uani 1 1 d . . . . .
H2 H -0.072953 0.351630 0.794642 0.029 Uiso 1 1 calc R . . . .
C12 C 0.46368(18) 0.2846(5) 0.20499(18) 0.0258(7) Uani 1 1 d . . . . .
H12A H 0.457589 0.364801 0.160805 0.039 Uiso 1 1 calc GR . . . .
H12B H 0.453511 0.354529 0.251219 0.039 Uiso 1 1 calc GR . . . .
H12C H 0.427720 0.182089 0.201093 0.039 Uiso 1 1 calc GR . . . .
C14 C 0.62174(19) 0.1678(5) 0.09034(19) 0.0255(8) Uani 1 1 d . . . . .
H14 H 0.648875 0.275399 0.104464 0.031 Uiso 1 1 calc R . . . .
C18 C 0.52513(19) -0.0538(6) 0.1134(2) 0.0316(8) Uani 1 1 d . . . . .
H18 H 0.485210 -0.099533 0.144118 0.038 Uiso 1 1 calc R . . . .
C24 C 0.19476(18) 0.9950(5) 0.91218(17) 0.0223(7) Uani 1 1 d . . . . .
H24 H 0.165321 0.986387 0.956941 0.027 Uiso 1 1 calc R . . . .
C9 C -0.02056(19) -0.0419(6) 0.8780(2) 0.0349(9) Uani 1 1 d . . . . .
H9 H 0.018636 -0.082541 0.845238 0.042 Uiso 1 1 calc R . . . .
C15 C 0.64038(19) 0.0766(6) 0.02446(19) 0.0303(8) Uani 1 1 d . . . . .
H15 H 0.680296 0.122554 -0.006196 0.036 Uiso 1 1 calc R . . . .
C16 C 0.60248(19) -0.0785(6) 0.00263(18) 0.0311(8) Uani 1 1 d . . . . .
H16 H 0.616250 -0.140217 -0.042612 0.037 Uiso 1 1 calc R . . . .
C7 C -0.0958(2) -0.0881(6) 0.98852(18) 0.0329(9) Uani 1 1 d . . . . .
H7 H -0.108458 -0.158358 1.031948 0.039 Uiso 1 1 calc R . . . .
C6 C -0.13431(19) 0.0713(6) 0.97225(19) 0.0303(8) Uani 1 1 d . . . . .
H6 H -0.173844 0.111392 1.004734 0.036 Uiso 1 1 calc R . . . .
C17 C 0.5435(2) -0.1456(6) 0.0471(2) 0.0352(9) Uani 1 1 d . . . . .
H17 H 0.516275 -0.252543 0.032218 0.042 Uiso 1 1 calc R . . . .
C8 C -0.0380(2) -0.1453(6) 0.9407(2) 0.0381(9) Uani 1 1 d . . . . .
H8 H -0.010720 -0.255131 0.951131 0.046 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
Mn1 Cl2 2.5485(8) . ?
Mn1 Cl2 2.6787(8) 2_546 ?
Mn1 Cl3 2.5660(8) . ?
Mn1 Cl4 2.4777(8) . ?
Mn1 Cl1 2.5322(8) . ?
Mn1 O1 2.208(2) . ?
Mn2 Cl7 2.5216(8) . ?
Mn2 Cl5 2.5569(8) . ?
Mn2 Cl6 2.5998(8) . ?
Mn2 Cl6 2.6507(8) 2_656 ?
Mn2 Cl8 2.4628(8) . ?
Mn2 O2 2.204(2) . ?
N4 C28 1.503(4) . ?
N1 C1 1.494(4) . ?
N2 C10 1.493(4) . ?
N3 C19 1.497(4) . ?
C31 C29 1.508(4) . ?
C31 C32 1.391(4) . ?
C31 C36 1.397(4) . ?
C22 C20 1.514(4) . ?
C22 C27 1.390(4) . ?
C22 C23 1.392(4) . ?
C20 C19 1.524(4) . ?
C20 C21 1.531(4) . ?
C29 C30 1.534(4) . ?
C29 C28 1.532(4) . ?
C33 C32 1.388(4) . ?
C33 C34 1.381(4) . ?
C1 C2 1.526(4) . ?
C27 C26 1.388(5) . ?
C13 C11 1.537(4) . ?
C13 C14 1.378(5) . ?
C13 C18 1.391(5) . ?
C36 C35 1.391(4) . ?
C10 C11 1.522(4) . ?
C4 C5 1.374(5) . ?
C4 C2 1.532(4) . ?
C4 C9 1.389(5) . ?
C26 C25 1.380(5) . ?
C23 C24 1.393(4) . ?
C5 C6 1.392(5) . ?
C35 C34 1.388(5) . ?
C3 C2 1.505(4) . ?
C25 C24 1.384(5) . ?
C11 C12 1.516(4) . ?
C14 C15 1.381(5) . ?
C18 C17 1.389(5) . ?
C9 C8 1.376(5) . ?
C15 C16 1.365(6) . ?
C16 C17 1.392(5) . ?
C7 C6 1.374(6) . ?
C7 C8 1.389(5) . ?

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
Cl2 Mn1 Cl2 90.911(14) . 2_546 ?
Cl2 Mn1 Cl3 91.17(2) . . ?
Cl3 Mn1 Cl2 82.41(2) . 2_546 ?
Cl4 Mn1 Cl2 88.42(3) . 2_546 ?
Cl4 Mn1 Cl2 91.39(3) . . ?
Cl4 Mn1 Cl3 170.52(3) . . ?
Cl4 Mn1 Cl1 99.91(3) . . ?
Cl1 Mn1 Cl2 93.22(3) . . ?
Cl1 Mn1 Cl2 170.60(3) . 2_546 ?
Cl1 Mn1 Cl3 89.05(3) . . ?
O1 Mn1 Cl2 176.76(6) . . ?
O1 Mn1 Cl2 87.89(6) . 2_546 ?
O1 Mn1 Cl3 91.66(5) . . ?
O1 Mn1 Cl4 85.58(5) . . ?
O1 Mn1 Cl1 88.41(6) . . ?
Cl7 Mn2 Cl5 94.37(3) . . ?
Cl7 Mn2 Cl6 91.79(3) . . ?
Cl7 Mn2 Cl6 85.35(2) . 2_656 ?
Cl5 Mn2 Cl6 177.21(3) . 2_656 ?
Cl5 Mn2 Cl6 88.27(3) . . ?
Cl6 Mn2 Cl6 88.966(13) . 2_656 ?
Cl8 Mn2 Cl7 172.01(3) . . ?
Cl8 Mn2 Cl5 93.29(3) . . ?
Cl8 Mn2 Cl6 90.70(3) . . ?
Cl8 Mn2 Cl6 87.11(3) . 2_656 ?
O2 Mn2 Cl7 86.33(6) . . ?
O2 Mn2 Cl5 92.91(6) . . ?
O2 Mn2 Cl6 89.84(6) . 2_656 ?
O2 Mn2 Cl6 177.85(6) . . ?
O2 Mn2 Cl8 91.02(6) . . ?
Mn1 Cl2 Mn1 156.83(3) . 2_556 ?
Mn2 Cl6 Mn2 165.20(3) . 2_646 ?
C32 C31 C29 120.1(3) . . ?
C32 C31 C36 118.1(3) . . ?
C36 C31 C29 121.8(3) . . ?
C27 C22 C20 119.4(3) . . ?
C27 C22 C23 118.4(3) . . ?
C23 C22 C20 122.2(3) . . ?
C22 C20 C19 109.0(2) . . ?
C22 C20 C21 112.0(2) . . ?
C19 C20 C21 112.7(3) . . ?
C31 C29 C30 111.9(2) . . ?
C31 C29 C28 109.2(2) . . ?
C28 C29 C30 111.5(2) . . ?
C34 C33 C32 119.9(3) . . ?
C33 C32 C31 121.3(3) . . ?
N3 C19 C20 113.1(2) . . ?
N1 C1 C2 113.7(3) . . ?
C26 C27 C22 121.0(3) . . ?
C14 C13 C11 118.7(3) . . ?
C14 C13 C18 118.5(3) . . ?
C18 C13 C11 122.8(3) . . ?
N4 C28 C29 112.4(2) . . ?
C35 C36 C31 120.8(3) . . ?
N2 C10 C11 112.7(3) . . ?
C5 C4 C2 118.8(3) . . ?
C5 C4 C9 118.0(3) . . ?
C9 C4 C2 123.2(3) . . ?
C25 C26 C27 120.0(3) . . ?
C22 C23 C24 120.6(3) . . ?
C4 C5 C6 120.7(3) . . ?
C34 C35 C36 119.9(3) . . ?
C33 C34 C35 119.9(3) . . ?
C26 C25 C24 119.9(3) . . ?
C10 C11 C13 108.9(3) . . ?
C12 C11 C13 111.6(3) . . ?
C12 C11 C10 112.7(3) . . ?
C1 C2 C4 107.5(3) . . ?
C3 C2 C1 113.6(3) . . ?
C3 C2 C4 112.1(3) . . ?
C13 C14 C15 120.4(3) . . ?
C17 C18 C13 121.3(3) . . ?
C25 C24 C23 120.0(3) . . ?
C8 C9 C4 121.9(3) . . ?
C16 C15 C14 121.2(3) . . ?
C15 C16 C17 119.6(3) . . ?
C6 C7 C8 119.1(3) . . ?
C7 C6 C5 120.7(3) . . ?
C18 C17 C16 119.0(4) . . ?
C9 C8 C7 119.6(4) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.499
_oxdiff_exptl_absorpt_empirical_full_min 0.794
####################################################################### 
# 
# 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_S-B-NH3Me-PhC2H3-MnCl4-H2O
_database_code_depnum_ccdc_archive 'CCDC 2190484'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/D2DT02928F 2022
loop_
_audit_author_name
_audit_author_address
'Kouji Taniguchi'
;Tokyo Institute of Technology
Japan
;
_audit_update_record             
;
2022-07-15 deposited with the CCDC.	2022-10-27 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C18 H30 Cl4 Mn N2 O'
_chemical_formula_moiety         'C18 H30 Cl4 Mn N2 O'
_chemical_formula_weight         487.20
_chemical_melting_point          ?
_chemical_absolute_configuration 'CHOOSE rm ad rmad syn or unk'

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
_space_group_IT_number           4
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,1/2+Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   17.5072(5)
_cell_length_b                   7.27776(19)
_cell_length_c                   17.6298(7)
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.488(3)
_cell_angle_gamma                90.0000
_cell_volume                     2246.19(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    11798
_cell_measurement_theta_min      1.60
_cell_measurement_theta_max      31.47
_cell_measurement_temperature    103
#------------------------------------------------------------------------------
_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.182
_exptl_crystal_size_mid          0.046
_exptl_crystal_size_min          0.032
_exptl_crystal_density_diffrn    1.441
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1012.00
_exptl_absorpt_coefficient_mu    1.073
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.832
_exptl_absorpt_correction_T_max  0.966

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      103
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 28.626
_diffrn_reflns_number            18310
_diffrn_reflns_av_R_equivalents  0.0278
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_min         2.578
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.958
_diffrn_reflns_point_group_measured_fraction_full 0.976
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             9912
_reflns_number_gt                9168
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.790
_reflns_Friedel_fraction_max     0.918
_reflns_Friedel_fraction_full    0.956

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0385
_refine_ls_R_factor_gt           0.0334
_refine_ls_wR_factor_ref         0.0783
_refine_ls_wR_factor_gt          0.0758
_refine_ls_number_restraints     1
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_reflns         9912
_refine_ls_number_parameters     485
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0431P)²+0.4883P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.001
_refine_diff_density_max         0.70
_refine_diff_density_min         -0.35
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
;
 Flack x determined using 3764 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.002(13)

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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
Cl Cl 0.1484 0.1585
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Mn Mn 0.3368 0.7283
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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 0.39805(3) -0.13265(8) 0.52792(3) 0.00980(12) Uani 1 1 d . . . . .
Mn2 Mn 0.09553(3) -0.23012(7) 0.46385(3) 0.00953(12) Uani 1 1 d . . . . .
Cl1 Cl 0.50775(5) 0.08605(12) 0.48800(5) 0.01186(18) Uani 1 1 d . . . . .
Cl2 Cl 0.36123(5) -0.19244(11) 0.39175(5) 0.01186(19) Uani 1 1 d . . . . .
Cl3 Cl 0.44088(5) -0.11796(13) 0.66094(5) 0.01326(18) Uani 1 1 d . . . . .
Cl4 Cl 0.31226(5) 0.14883(12) 0.54051(5) 0.01302(18) Uani 1 1 d . . . . .
Cl5 Cl -0.02000(5) -0.43093(12) 0.49048(5) 0.01119(17) Uani 1 1 d . . . . .
Cl6 Cl 0.04969(5) -0.16725(12) 0.33337(5) 0.01295(19) Uani 1 1 d . . . . .
Cl7 Cl 0.13611(5) -0.24037(13) 0.60386(5) 0.01185(17) Uani 1 1 d . . . . .
Cl8 Cl 0.18134(5) -0.50213(12) 0.43929(5) 0.01265(18) Uani 1 1 d . . . . .
O1 O 0.30596(16) -0.3230(4) 0.55755(17) 0.0151(6) Uani 1 1 d . . . . .
O2 O 0.19212(16) -0.0496(4) 0.43556(16) 0.0146(6) Uani 1 1 d . . . . .
N1 N 0.45800(19) 0.3197(4) 0.65057(17) 0.0150(7) Uani 1 1 d . . . . .
H1E H 0.4491 0.3986 0.6114 0.018 Uiso 1 1 calc R U . . .
H1D H 0.5077 0.2831 0.6500 0.018 Uiso 1 1 calc R U . . .
H1C H 0.4271 0.2198 0.6456 0.018 Uiso 1 1 calc R U . . .
N2 N 0.62262(18) 0.8615(5) 0.61084(17) 0.0150(7) Uani 1 1 d . . . . .
H2A H 0.5744 0.8432 0.5926 0.018 Uiso 1 1 calc R U . . .
H2B H 0.6304 0.9837 0.6187 0.018 Uiso 1 1 calc R U . . .
H2C H 0.6571 0.8190 0.5767 0.018 Uiso 1 1 calc R U . . .
N3 N 0.14013(19) 0.3167(4) 0.60643(18) 0.0152(7) Uani 1 1 d . . . . .
H3A H 0.0951 0.2885 0.5830 0.018 Uiso 1 1 calc R U . . .
H3B H 0.1427 0.4401 0.6142 0.018 Uiso 1 1 calc R U . . .
H3F H 0.1796 0.2808 0.5767 0.018 Uiso 1 1 calc R U . . .
N4 N 0.95407(17) 0.7690(5) 0.64955(16) 0.0127(6) Uani 1 1 d . . . . .
H4A H 0.9401 0.8402 0.6093 0.015 Uiso 1 1 calc R U . . .
H4B H 1.0048 0.7430 0.6468 0.015 Uiso 1 1 calc R U . . .
H4C H 0.9269 0.6624 0.6486 0.015 Uiso 1 1 calc R U . . .
C1 C 0.4418(2) 0.4137(6) 0.7236(2) 0.0192(8) Uani 1 1 d . . . . .
H1A H 0.3880 0.4556 0.7233 0.023 Uiso 1 1 calc R U . . .
H1B H 0.4748 0.5237 0.7281 0.023 Uiso 1 1 calc R U . . .
C2 C 0.4553(2) 0.2903(6) 0.7925(2) 0.0193(8) Uani 1 1 d . . . . .
H2 H 0.4194 0.1839 0.7886 0.023 Uiso 1 1 calc R U . . .
C3 C 0.5360(2) 0.2148(6) 0.7951(2) 0.0225(9) Uani 1 1 d . . . . .
H3C H 0.5462 0.1472 0.7482 0.027 Uiso 1 1 calc R U . . .
H3D H 0.5724 0.3165 0.8002 0.027 Uiso 1 1 calc R U . . .
H3E H 0.5416 0.1317 0.8385 0.027 Uiso 1 1 calc R U . . .
C4 C 0.4356(2) 0.3972(6) 0.8640(2) 0.0203(8) Uani 1 1 d . . . . .
C5 C 0.4750(2) 0.5540(7) 0.8860(2) 0.0280(10) Uani 1 1 d . . . . .
H5 H 0.5150 0.5992 0.8551 0.034 Uiso 1 1 calc R U . . .
C6 C 0.4571(3) 0.6463(7) 0.9525(3) 0.0318(11) Uani 1 1 d . . . . .
H6 H 0.4848 0.7528 0.9673 0.038 Uiso 1 1 calc R U . . .
C7 C 0.3979(3) 0.5803(7) 0.9970(2) 0.0298(10) Uani 1 1 d . . . . .
H7 H 0.3842 0.6436 1.0420 0.036 Uiso 1 1 calc R U . . .
C8 C 0.3592(2) 0.4239(7) 0.9761(2) 0.0275(10) Uani 1 1 d . . . . .
H8 H 0.3196 0.3779 1.0074 0.033 Uiso 1 1 calc R U . . .
C9 C 0.3775(2) 0.3330(6) 0.9098(2) 0.0225(9) Uani 1 1 d . . . . .
H9 H 0.3501 0.2257 0.8956 0.027 Uiso 1 1 calc R U . . .
C10 C 0.6325(2) 0.7599(5) 0.6845(2) 0.0140(7) Uani 1 1 d . . . . .
H10A H 0.6229 0.6274 0.6759 0.017 Uiso 1 1 calc R U . . .
H10B H 0.5942 0.8047 0.7212 0.017 Uiso 1 1 calc R U . . .
C11 C 0.7123(2) 0.7846(5) 0.7185(2) 0.0135(7) Uani 1 1 d . . . . .
H11 H 0.7503 0.7657 0.6771 0.016 Uiso 1 1 calc R U . . .
C12 C 0.7238(2) 0.9780(5) 0.7507(2) 0.0159(8) Uani 1 1 d . . . . .
H12A H 0.7146 1.0688 0.7106 0.019 Uiso 1 1 calc R U . . .
H12B H 0.6880 0.9984 0.7922 0.019 Uiso 1 1 calc R U . . .
H12C H 0.7763 0.9905 0.7698 0.019 Uiso 1 1 calc R U . . .
C13 C 0.7259(2) 0.6396(5) 0.7779(2) 0.0129(7) Uani 1 1 d . . . . .
C14 C 0.7805(2) 0.5036(5) 0.7663(2) 0.0152(7) Uani 1 1 d . . . . .
H14 H 0.8078 0.5012 0.7199 0.018 Uiso 1 1 calc R U . . .
C15 C 0.7959(2) 0.3718(6) 0.8210(2) 0.0181(8) Uani 1 1 d . . . . .
H15 H 0.8341 0.2816 0.8126 0.022 Uiso 1 1 calc R U . . .
C16 C 0.7552(2) 0.3721(6) 0.8883(2) 0.0202(8) Uani 1 1 d . . . . .
H16 H 0.7650 0.2811 0.9257 0.024 Uiso 1 1 calc R U . . .
C17 C 0.7004(2) 0.5051(6) 0.9007(2) 0.0195(8) Uani 1 1 d . . . . .
H17 H 0.6724 0.5050 0.9466 0.023 Uiso 1 1 calc R U . . .
C18 C 0.6862(2) 0.6383(6) 0.8464(2) 0.0167(8) Uani 1 1 d . . . . .
H18 H 0.6490 0.7303 0.8558 0.020 Uiso 1 1 calc R U . . .
C19 C 0.1449(2) 0.2192(5) 0.6809(2) 0.0156(8) Uani 1 1 d . . . . .
H19A H 0.1408 0.0853 0.6720 0.019 Uiso 1 1 calc R U . . .
H19B H 0.1011 0.2568 0.7125 0.019 Uiso 1 1 calc R U . . .
C20 C 0.2188(2) 0.2589(5) 0.7241(2) 0.0142(7) Uani 1 1 d . . . . .
H20 H 0.2622 0.2391 0.6884 0.017 Uiso 1 1 calc R U . . .
C21 C 0.2234(2) 0.4569(6) 0.7525(2) 0.0193(8) Uani 1 1 d . . . . .
H21A H 0.2178 0.5414 0.7096 0.023 Uiso 1 1 calc R U . . .
H21B H 0.1825 0.4791 0.7889 0.023 Uiso 1 1 calc R U . . .
H21C H 0.2730 0.4772 0.7774 0.023 Uiso 1 1 calc R U . . .
C22 C 0.2271(2) 0.1219(5) 0.7880(2) 0.0131(7) Uani 1 1 d . . . . .
C23 C 0.1849(2) 0.1348(6) 0.8546(2) 0.0168(8) Uani 1 1 d . . . . .
H23 H 0.1490 0.2317 0.8603 0.020 Uiso 1 1 calc R U . . .
C24 C 0.1946(2) 0.0084(6) 0.9124(2) 0.0223(9) Uani 1 1 d . . . . .
H24 H 0.1655 0.0187 0.9574 0.027 Uiso 1 1 calc R U . . .
C25 C 0.2468(2) -0.1335(6) 0.9046(2) 0.0228(9) Uani 1 1 d . . . . .
H25 H 0.2535 -0.2204 0.9443 0.027 Uiso 1 1 calc R U . . .
C26 C 0.2889(2) -0.1482(6) 0.8395(2) 0.0224(9) Uani 1 1 d . . . . .
H26 H 0.3251 -0.2445 0.8345 0.027 Uiso 1 1 calc R U . . .
C27 C 0.2787(2) -0.0233(6) 0.7810(2) 0.0181(8) Uani 1 1 d . . . . .
H27 H 0.3071 -0.0365 0.7357 0.022 Uiso 1 1 calc R U . . .
C28 C 0.9384(2) 0.8694(6) 0.7216(2) 0.0178(8) Uani 1 1 d . . . . .
H28A H 0.8834 0.8998 0.7234 0.021 Uiso 1 1 calc R U . . .
H28B H 0.9672 0.9865 0.7215 0.021 Uiso 1 1 calc R U . . .
C29 C 0.9601(2) 0.7612(6) 0.7925(2) 0.0191(8) Uani 1 1 d . . . . .
H29 H 0.9271 0.6490 0.7942 0.023 Uiso 1 1 calc R U . . .
C30 C 1.0426(2) 0.6995(7) 0.7932(2) 0.0239(9) Uani 1 1 d . . . . .
H30A H 1.0533 0.6308 0.8399 0.029 Uiso 1 1 calc R U . . .
H30B H 1.0520 0.6205 0.7493 0.029 Uiso 1 1 calc R U . . .
H30C H 1.0761 0.8073 0.7909 0.029 Uiso 1 1 calc R U . . .
C31 C 0.9414(2) 0.8793(6) 0.8612(2) 0.0206(8) Uani 1 1 d . . . . .
C32 C 0.8833(2) 0.8267(6) 0.9092(2) 0.0233(9) Uani 1 1 d . . . . .
H32 H 0.8549 0.7185 0.8985 0.028 Uiso 1 1 calc R U . . .
C33 C 0.8662(3) 0.9304(7) 0.9728(2) 0.0286(10) Uani 1 1 d . . . . .
H33 H 0.8271 0.8907 1.0062 0.034 Uiso 1 1 calc R U . . .
C34 C 0.9050(3) 1.0897(7) 0.9879(2) 0.0312(11) Uani 1 1 d . . . . .
H34 H 0.8924 1.1611 1.0311 0.037 Uiso 1 1 calc R U . . .
C35 C 0.9626(3) 1.1463(7) 0.9401(3) 0.0350(11) Uani 1 1 d . . . . .
H35 H 0.9901 1.2560 0.9505 0.042 Uiso 1 1 calc R U . . .
C36 C 0.9797(2) 1.0418(7) 0.8773(3) 0.0303(10) Uani 1 1 d . . . . .
H36 H 1.0187 1.0822 0.8441 0.036 Uiso 1 1 calc R U . . .
H1F H 0.269(3) -0.273(8) 0.585(3) 0.038(15) Uiso 1 1 d . . . . .
H1G H 0.281(3) -0.369(7) 0.522(3) 0.027(13) Uiso 1 1 d . . . . .
H2D H 0.234(3) -0.104(7) 0.415(2) 0.022(12) Uiso 1 1 d . . . . .
H2E H 0.206(3) 0.019(8) 0.465(3) 0.028(15) Uiso 1 1 d . . . . .


#==============================================================================
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXT Version 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL Version 2014/7 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.2.5 (Rigaku, 2017)'
_computing_molecular_graphics    'CrystalStructure 4.2.5'

#==============================================================================
# MOLECULAR GEOMETRY

_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 O1 2.192(3) . ?
Mn1 Cl3 2.4583(10) . ?
Mn1 Cl2 2.5183(10) . ?
Mn1 Cl4 2.5509(10) . ?
Mn1 Cl1 2.5963(10) . ?
Mn1 Cl1 2.6453(10) 2_646 ?
Mn2 O2 2.202(3) . ?
Mn2 Cl6 2.4727(10) . ?
Mn2 Cl8 2.5248(10) . ?
Mn2 Cl5 2.5423(10) . ?
Mn2 Cl7 2.5637(10) . ?
Mn2 Cl5 2.6752(10) 2_556 ?
Cl1 Mn1 2.6453(10) 2_656 ?
Cl5 Mn2 2.6751(10) 2_546 ?
O1 H1F 0.89(5) . ?
O1 H1G 0.84(5) . ?
O2 H2D 0.91(5) . ?
O2 H2E 0.76(5) . ?
N1 C1 1.488(5) . ?
N1 H1E 0.9100 . ?
N1 H1D 0.9100 . ?
N1 H1C 0.9100 . ?
N2 C10 1.504(4) . ?
N2 H2A 0.9100 . ?
N2 H2B 0.9100 . ?
N2 H2C 0.9100 . ?
N3 C19 1.494(5) . ?
N3 H3A 0.9100 . ?
N3 H3B 0.9100 . ?
N3 H3F 0.9100 . ?
N4 C28 1.492(5) . ?
N4 H4A 0.9100 . ?
N4 H4B 0.9100 . ?
N4 H4C 0.9100 . ?
C1 C2 1.528(5) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C3 1.516(6) . ?
C2 C4 1.522(5) . ?
C2 H2 1.0000 . ?
C3 H3C 0.9800 . ?
C3 H3D 0.9800 . ?
C3 H3E 0.9800 . ?
C4 C9 1.385(6) . ?
C4 C5 1.388(6) . ?
C5 C6 1.389(6) . ?
C5 H5 0.9500 . ?
C6 C7 1.391(7) . ?
C6 H6 0.9500 . ?
C7 C8 1.373(7) . ?
C7 H7 0.9500 . ?
C8 C9 1.384(6) . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
C10 C11 1.526(5) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C13 1.504(5) . ?
C11 C12 1.530(5) . ?
C11 H11 1.0000 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.393(5) . ?
C13 C18 1.398(5) . ?
C14 C15 1.385(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.389(6) . ?
C15 H15 0.9500 . ?
C16 C17 1.381(6) . ?
C16 H16 0.9500 . ?
C17 C18 1.383(5) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C20 1.523(5) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C22 1.511(5) . ?
C20 C21 1.527(6) . ?
C20 H20 1.0000 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C27 1.396(5) . ?
C22 C23 1.397(5) . ?
C23 C24 1.382(6) . ?
C23 H23 0.9500 . ?
C24 C25 1.386(6) . ?
C24 H24 0.9500 . ?
C25 C26 1.374(6) . ?
C25 H25 0.9500 . ?
C26 C27 1.384(6) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C28 C29 1.523(5) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.514(5) . ?
C29 C31 1.523(5) . ?
C29 H29 1.0000 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.382(6) . ?
C31 C36 1.388(6) . ?
C32 C33 1.388(6) . ?
C32 H32 0.9500 . ?
C33 C34 1.369(7) . ?
C33 H33 0.9500 . ?
C34 C35 1.382(7) . ?
C34 H34 0.9500 . ?
C35 C36 1.378(6) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?

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
O1 Mn1 Cl3 91.10(8) . . ?
O1 Mn1 Cl2 86.28(8) . . ?
Cl3 Mn1 Cl2 172.07(4) . . ?
O1 Mn1 Cl4 92.98(8) . . ?
Cl3 Mn1 Cl4 93.28(3) . . ?
Cl2 Mn1 Cl4 94.34(3) . . ?
O1 Mn1 Cl1 177.82(9) . . ?
Cl3 Mn1 Cl1 90.66(3) . . ?
Cl2 Mn1 Cl1 91.80(3) . . ?
Cl4 Mn1 Cl1 88.21(3) . . ?
O1 Mn1 Cl1 89.81(8) . 2_646 ?
Cl3 Mn1 Cl1 87.10(3) . 2_646 ?
Cl2 Mn1 Cl1 85.40(3) . 2_646 ?
Cl4 Mn1 Cl1 177.18(4) . 2_646 ?
Cl1 Mn1 Cl1 88.990(17) . 2_646 ?
O2 Mn2 Cl6 85.56(8) . . ?
O2 Mn2 Cl8 88.26(8) . . ?
Cl6 Mn2 Cl8 100.04(3) . . ?
O2 Mn2 Cl5 176.88(8) . . ?
Cl6 Mn2 Cl5 91.47(3) . . ?
Cl8 Mn2 Cl5 93.24(3) . . ?
O2 Mn2 Cl7 91.63(8) . . ?
Cl6 Mn2 Cl7 170.46(4) . . ?
Cl8 Mn2 Cl7 88.97(3) . . ?
Cl5 Mn2 Cl7 91.14(3) . . ?
O2 Mn2 Cl5 88.01(9) . 2_556 ?
Cl6 Mn2 Cl5 88.40(3) . 2_556 ?
Cl8 Mn2 Cl5 170.48(3) . 2_556 ?
Cl5 Mn2 Cl5 90.930(18) . 2_556 ?
Cl7 Mn2 Cl5 82.39(3) . 2_556 ?
Mn1 Cl1 Mn1 165.14(4) . 2_656 ?
Mn2 Cl5 Mn2 156.86(4) . 2_546 ?
Mn1 O1 H1F 114(4) . . ?
Mn1 O1 H1G 117(3) . . ?
H1F O1 H1G 101(4) . . ?
Mn2 O2 H2D 117(3) . . ?
Mn2 O2 H2E 119(4) . . ?
H2D O2 H2E 108(4) . . ?
C1 N1 H1E 109.5 . . ?
C1 N1 H1D 109.5 . . ?
H1E N1 H1D 109.5 . . ?
C1 N1 H1C 109.5 . . ?
H1E N1 H1C 109.5 . . ?
H1D N1 H1C 109.5 . . ?
C10 N2 H2A 109.5 . . ?
C10 N2 H2B 109.5 . . ?
H2A N2 H2B 109.5 . . ?
C10 N2 H2C 109.5 . . ?
H2A N2 H2C 109.5 . . ?
H2B N2 H2C 109.5 . . ?
C19 N3 H3A 109.5 . . ?
C19 N3 H3B 109.5 . . ?
H3A N3 H3B 109.5 . . ?
C19 N3 H3F 109.5 . . ?
H3A N3 H3F 109.5 . . ?
H3B N3 H3F 109.5 . . ?
C28 N4 H4A 109.5 . . ?
C28 N4 H4B 109.5 . . ?
H4A N4 H4B 109.5 . . ?
C28 N4 H4C 109.5 . . ?
H4A N4 H4C 109.5 . . ?
H4B N4 H4C 109.5 . . ?
N1 C1 C2 112.9(3) . . ?
N1 C1 H1A 109.0 . . ?
C2 C1 H1A 109.0 . . ?
N1 C1 H1B 109.0 . . ?
C2 C1 H1B 109.0 . . ?
H1A C1 H1B 107.8 . . ?
C3 C2 C4 112.2(3) . . ?
C3 C2 C1 112.0(3) . . ?
C4 C2 C1 108.8(3) . . ?
C3 C2 H2 107.9 . . ?
C4 C2 H2 107.9 . . ?
C1 C2 H2 107.9 . . ?
C2 C3 H3C 109.5 . . ?
C2 C3 H3D 109.5 . . ?
H3C C3 H3D 109.5 . . ?
C2 C3 H3E 109.5 . . ?
H3C C3 H3E 109.5 . . ?
H3D C3 H3E 109.5 . . ?
C9 C4 C5 118.6(4) . . ?
C9 C4 C2 118.9(4) . . ?
C5 C4 C2 122.4(4) . . ?
C4 C5 C6 121.2(4) . . ?
C4 C5 H5 119.4 . . ?
C6 C5 H5 119.4 . . ?
C5 C6 C7 119.0(4) . . ?
C5 C6 H6 120.5 . . ?
C7 C6 H6 120.5 . . ?
C8 C7 C6 120.2(4) . . ?
C8 C7 H7 119.9 . . ?
C6 C7 H7 119.9 . . ?
C7 C8 C9 120.3(4) . . ?
C7 C8 H8 119.8 . . ?
C9 C8 H8 119.8 . . ?
C8 C9 C4 120.6(4) . . ?
C8 C9 H9 119.7 . . ?
C4 C9 H9 119.7 . . ?
N2 C10 C11 112.3(3) . . ?
N2 C10 H10A 109.1 . . ?
C11 C10 H10A 109.1 . . ?
N2 C10 H10B 109.1 . . ?
C11 C10 H10B 109.1 . . ?
H10A C10 H10B 107.9 . . ?
C13 C11 C10 109.2(3) . . ?
C13 C11 C12 111.6(3) . . ?
C10 C11 C12 111.8(3) . . ?
C13 C11 H11 108.1 . . ?
C10 C11 H11 108.1 . . ?
C12 C11 H11 108.1 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 C18 118.0(3) . . ?
C14 C13 C11 120.0(3) . . ?
C18 C13 C11 122.0(3) . . ?
C15 C14 C13 121.3(4) . . ?
C15 C14 H14 119.4 . . ?
C13 C14 H14 119.4 . . ?
C14 C15 C16 119.7(4) . . ?
C14 C15 H15 120.2 . . ?
C16 C15 H15 120.2 . . ?
C17 C16 C15 119.9(4) . . ?
C17 C16 H16 120.0 . . ?
C15 C16 H16 120.0 . . ?
C16 C17 C18 120.1(4) . . ?
C16 C17 H17 119.9 . . ?
C18 C17 H17 119.9 . . ?
C17 C18 C13 121.0(4) . . ?
C17 C18 H18 119.5 . . ?
C13 C18 H18 119.5 . . ?
N3 C19 C20 113.0(3) . . ?
N3 C19 H19A 109.0 . . ?
C20 C19 H19A 109.0 . . ?
N3 C19 H19B 109.0 . . ?
C20 C19 H19B 109.0 . . ?
H19A C19 H19B 107.8 . . ?
C22 C20 C19 108.9(3) . . ?
C22 C20 C21 111.9(3) . . ?
C19 C20 C21 112.7(3) . . ?
C22 C20 H20 107.7 . . ?
C19 C20 H20 107.7 . . ?
C21 C20 H20 107.7 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C27 C22 C23 118.2(4) . . ?
C27 C22 C20 119.5(3) . . ?
C23 C22 C20 122.3(3) . . ?
C24 C23 C22 120.8(4) . . ?
C24 C23 H23 119.6 . . ?
C22 C23 H23 119.6 . . ?
C23 C24 C25 120.0(4) . . ?
C23 C24 H24 120.0 . . ?
C25 C24 H24 120.0 . . ?
C26 C25 C24 119.9(4) . . ?
C26 C25 H25 120.0 . . ?
C24 C25 H25 120.0 . . ?
C25 C26 C27 120.3(4) . . ?
C25 C26 H26 119.9 . . ?
C27 C26 H26 119.9 . . ?
C26 C27 C22 120.8(4) . . ?
C26 C27 H27 119.6 . . ?
C22 C27 H27 119.6 . . ?
N4 C28 C29 113.5(3) . . ?
N4 C28 H28A 108.9 . . ?
C29 C28 H28A 108.9 . . ?
N4 C28 H28B 108.9 . . ?
C29 C28 H28B 108.9 . . ?
H28A C28 H28B 107.7 . . ?
C30 C29 C28 113.0(3) . . ?
C30 C29 C31 111.8(3) . . ?
C28 C29 C31 107.9(3) . . ?
C30 C29 H29 108.0 . . ?
C28 C29 H29 108.0 . . ?
C31 C29 H29 108.0 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C31 C36 117.8(4) . . ?
C32 C31 C29 119.6(4) . . ?
C36 C31 C29 122.5(4) . . ?
C31 C32 C33 120.7(4) . . ?
C31 C32 H32 119.7 . . ?
C33 C32 H32 119.7 . . ?
C34 C33 C32 120.5(4) . . ?
C34 C33 H33 119.8 . . ?
C32 C33 H33 119.8 . . ?
C33 C34 C35 119.9(4) . . ?
C33 C34 H34 120.1 . . ?
C35 C34 H34 120.1 . . ?
C36 C35 C34 119.3(5) . . ?
C36 C35 H35 120.3 . . ?
C34 C35 H35 120.3 . . ?
C35 C36 C31 121.8(4) . . ?
C35 C36 H36 119.1 . . ?
C31 C36 H36 119.1 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 C2 C3 56.5(4) . . . . ?
N1 C1 C2 C4 -178.8(3) . . . . ?
C3 C2 C4 C9 -116.8(4) . . . . ?
C1 C2 C4 C9 118.6(4) . . . . ?
C3 C2 C4 C5 61.4(5) . . . . ?
C1 C2 C4 C5 -63.1(5) . . . . ?
C9 C4 C5 C6 -0.1(6) . . . . ?
C2 C4 C5 C6 -178.3(4) . . . . ?
C4 C5 C6 C7 -0.7(7) . . . . ?
C5 C6 C7 C8 1.4(7) . . . . ?
C6 C7 C8 C9 -1.4(6) . . . . ?
C7 C8 C9 C4 0.6(6) . . . . ?
C5 C4 C9 C8 0.1(6) . . . . ?
C2 C4 C9 C8 178.4(4) . . . . ?
N2 C10 C11 C13 -163.6(3) . . . . ?
N2 C10 C11 C12 72.5(4) . . . . ?
C10 C11 C13 C14 113.2(4) . . . . ?
C12 C11 C13 C14 -122.8(4) . . . . ?
C10 C11 C13 C18 -68.3(4) . . . . ?
C12 C11 C13 C18 55.7(5) . . . . ?
C18 C13 C14 C15 -0.6(5) . . . . ?
C11 C13 C14 C15 177.9(3) . . . . ?
C13 C14 C15 C16 1.3(6) . . . . ?
C14 C15 C16 C17 -0.9(6) . . . . ?
C15 C16 C17 C18 -0.3(6) . . . . ?
C16 C17 C18 C13 1.0(6) . . . . ?
C14 C13 C18 C17 -0.6(6) . . . . ?
C11 C13 C18 C17 -179.1(3) . . . . ?
N3 C19 C20 C22 -166.4(3) . . . . ?
N3 C19 C20 C21 68.8(4) . . . . ?
C19 C20 C22 C27 104.1(4) . . . . ?
C21 C20 C22 C27 -130.7(4) . . . . ?
C19 C20 C22 C23 -76.0(4) . . . . ?
C21 C20 C22 C23 49.2(5) . . . . ?
C27 C22 C23 C24 0.7(6) . . . . ?
C20 C22 C23 C24 -179.2(3) . . . . ?
C22 C23 C24 C25 0.0(6) . . . . ?
C23 C24 C25 C26 0.0(6) . . . . ?
C24 C25 C26 C27 -0.8(6) . . . . ?
C25 C26 C27 C22 1.6(6) . . . . ?
C23 C22 C27 C26 -1.5(5) . . . . ?
C20 C22 C27 C26 178.4(3) . . . . ?
N4 C28 C29 C30 55.7(5) . . . . ?
N4 C28 C29 C31 179.8(3) . . . . ?
C30 C29 C31 C32 -122.7(4) . . . . ?
C28 C29 C31 C32 112.4(4) . . . . ?
C30 C29 C31 C36 58.6(5) . . . . ?
C28 C29 C31 C36 -66.3(5) . . . . ?
C36 C31 C32 C33 -2.3(6) . . . . ?
C29 C31 C32 C33 178.9(4) . . . . ?
C31 C32 C33 C34 1.9(6) . . . . ?
C32 C33 C34 C35 -1.0(7) . . . . ?
C33 C34 C35 C36 0.6(7) . . . . ?
C34 C35 C36 C31 -1.0(7) . . . . ?
C32 C31 C36 C35 1.9(7) . . . . ?
C29 C31 C36 C35 -179.4(4) . . . . ?

#==============================================================================
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
O1 H1F Cl7 . . . 3.148(3) 0.89(5) 2.37(5) 147(5) no
O2 H2D Cl2 . . . 3.237(3) 0.91(5) 2.36(4) 161(4) no
O2 H2E Cl4 . . . 3.141(3) 0.76(5) 2.46(5) 150(5) no
N1 H1E Cl1 . . 2_656 3.180(3) 0.910 2.351 151.4 no
N1 H1D Cl2 . . 2_656 3.259(3) 0.910 2.422 152.9 no
N1 H1C Cl3 . . . 3.204(3) 0.910 2.485 136.3 no
N2 H2B Cl2 . . 2_666 3.259(4) 0.910 2.369 165.9 no
N2 H2C Cl4 . . 2_656 3.296(3) 0.910 2.471 150.9 no
N3 H3A Cl5 . . 2_556 3.245(3) 0.910 2.435 148.3 no
N3 H3B Cl7 . . 1_565 3.225(3) 0.910 2.335 165.7 no
N4 H4A Cl8 . . 2_666 3.284(3) 0.910 2.557 137.3 no
N4 H4B Cl7 . . 1_665 3.295(3) 0.910 2.429 158.9 no
N4 H4C Cl6 . . 2_656 3.190(4) 0.910 2.454 138.0 no

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.


