# 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 
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data_mo_vlar300117_p21c
_database_code_depnum_ccdc_archive 'CCDC 1875357'
_audit_update_record             
;
2018-10-25 deposited with the CCDC.
2019-01-04 downloaded from the CCDC.
;
_audit_creation_date             2018-03-21
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C94 H140 Mn2 N4 O10 Si4, 5.5(H2 O)'
_chemical_formula_sum            'C94 H151 Mn2 N4 O15.50 Si4'
_chemical_formula_weight         1807.43
_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'
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'
Si Si 0.0817 0.0704 '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 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x, -y-1/2, z-1/2'

_cell_length_a                   15.790(2)
_cell_length_b                   14.221(2)
_cell_length_c                   23.958(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 106.126(5)
_cell_angle_gamma                90.00
_cell_volume                     5168.3(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9987
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.18
_cell_measurement_theta_min      2.28
_exptl_absorpt_coefficient_mu    0.350
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6610
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2012/1 (Bruker,2012) was used for absorption correction. wR2(int) was 0.1019 before and 0.0375 after correction. The Ratio of minimum to maximum transmission is 0.8870. The λ/2 correction factor is 0.0015.'
_exptl_crystal_colour            'clear dark green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.161
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1946
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.096
_exptl_crystal_size_min          0.072
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0576
_diffrn_reflns_av_unetI/netI     0.0336
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            64669
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.28
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         0
_reflns_number_gt                7227
_reflns_number_total             9090
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'SAINT V8.32B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.32B (?, 2016)'
_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         1.877
_refine_diff_density_min         -0.976
_refine_diff_density_rms         0.086
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     567
_refine_ls_number_reflns         9090
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0957
_refine_ls_R_factor_gt           0.0779
_refine_ls_restrained_S_all      1.030
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1144P)²+12.5516P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2045
_refine_ls_wR_factor_ref         0.2170
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 C42X-C41X \\sim C41-C42
 with sigma of 0.01
 O5-C41 \\sim O5X-C41X
 with sigma of 0.01
 O4-C41 \\sim O4X-C41X
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(O3X) = Uanis(O3)
Uanis(Si1) = Uanis(Si1X)
Uiso(C20X) = Uiso(C19) = Uiso(C19X) = Uiso(C20)
4. Others
 Sof(Si1X)=Sof(O3X)=Sof(C19)=Sof(H19A)=Sof(H19B)=Sof(H19C)=Sof(C20X)=Sof(H20D)=
 Sof(H20E)=Sof(H20F)=1-FVAR(1)
 Sof(Si1)=Sof(O3)=Sof(C19X)=Sof(H19D)=Sof(H19E)=Sof(H19F)=Sof(C20)=Sof(H20A)=
 Sof(H20B)=Sof(H20C)=FVAR(1)
 Fixed Sof: Si2(0.5) Si2X(0.5) O4(0.5) O4X(0.5) O5(0.5) O5X(0.5) H18A(0.5)
 H18B(0.5) H18C(0.5) H18D(0.5) C21(0.5) H21A(0.5) H21B(0.5) H21C(0.5) C21X(0.5)
 H21D(0.5) H21E(0.5) H21F(0.5) C22(0.5) H22A(0.5) H22B(0.5) H22C(0.5) C22X(0.5)
 H22D(0.5) H22E(0.5) H22F(0.5) H23C(0.5) H23D(0.5) H23A(0.5) H23B(0.5) C34(0.5)
 H34A(0.5) H34B(0.5) H34C(0.5) C34X(0.5) H34D(0.5) H34E(0.5) H34F(0.5) C35(0.5)
 H35A(0.5) H35B(0.5) H35C(0.5) C35X(0.5) H35D(0.5) H35E(0.5) H35F(0.5) C36(0.5)
 H36A(0.5) H36B(0.5) H36C(0.5) C36X(0.5) H36D(0.5) H36E(0.5) H36F(0.5) C41(0.5)
 C41X(0.5) C44(0.5) H44(0.5) C45(0.5) C46(0.5) H46(0.5) C47(0.5) H47(0.5)
 C42(0.5) C43(0.5) H43(0.5) C47X(0.5) H47X(0.5) C42X(0.5) C43X(0.5) H43X(0.5)
 C44X(0.5) H44X(0.5) C45X(0.5) C46X(0.5) H46X(0.5) O4W(0.25) H4WA(0.25)
 H4WB(0.25) O6W(0.25) H6WA(0.25) H6WB(0.25) O1W(0.25) H1WA(0.25) H1WB(0.25)
 O5W(0.25) H5WA(0.25) H5WB(0.25) O2W(0.75) H2WA(0.75) H2WB(0.75) O3W(0.75)
 H3WA(0.75) H3WB(0.75) O7W(0.25) H7WA(0.25) H7WB(0.25)
5.a Riding coordinates:
 C19(H19A,H19B,H19C), O4W(H4WA,H4WB), O6W(H6WA,H6WB), O1W(H1WA,H1WB), O5W(H5WA,
 H5WB), O2W(H2WA,H2WB), O3W(H3WA,H3WB), O7W(H7WA,H7WB)
5.b Secondary CH2 refined with riding coordinates:
 C16(H16A,H16B), C17(H17A,H17B), C18(H18A,H18B), C18(H18C,H18D), C23(H23C,
 H23D), C23(H23A,H23B), C24(H24A,H24B), C25(H25A,H25B)
5.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C15(H15), C26(H26), C28(H28), C30(H30), C44(H44), C46(H46),
 C47(H47), C43(H43), C47X(H47X), C43X(H43X), C44X(H44X), C46X(H46X)
5.d Fitted hexagon refined as free rotating group:
 C44(C45,C46,C47,C42,C43), C47X(C42X,C43X,C44X,C45X,C46X)
5.e Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C12(H12A,H12B,H12C),
 C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C19X(H19D,H19E,H19F), C20(H20A,H20B,
 H20C), C20X(H20D,H20E,H20F), C21(H21A,H21B,H21C), C21X(H21D,H21E,H21F),
 C22(H22A,H22B,H22C), C22X(H22D,H22E,H22F), C34(H34A,H34B,H34C), C34X(H34D,H34E,
 H34F), C35(H35A,H35B,H35C), C35X(H35D,H35E,H35F), C36(H36A,H36B,H36C),
 C36X(H36D,H36E,H36F), C38(H38A,H38B,H38C), C39(H39A,H39B,H39C), C40(H40A,H40B,
 H40C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
Mn1 Mn 0.37919(4) 0.65007(4) 0.20229(2) 0.02536(19) Uani 1 d . . .
Si1 Si 0.08325(11) 0.56739(11) 0.31301(8) 0.0357(4) Uani 0.790(3) d A 1 .
Si1X Si 0.1144(5) 0.5794(4) 0.3441(3) 0.0357(4) Uani 0.210(3) d A 2 .
Si2 Si 0.21009(19) 0.38952(19) 0.33067(15) 0.0443(6) Uani 0.50 d A 1 .
Si2X Si 0.16276(16) 0.37582(15) 0.29403(10) 0.0283(5) Uani 0.50 d A 2 .
O1 O 0.49319(17) 0.60923(18) 0.23587(11) 0.0303(6) Uani 1 d B . .
O2 O 0.26166(18) 0.68001(18) 0.16599(11) 0.0297(6) Uani 1 d A . .
O3 O 0.1441(3) 0.4766(3) 0.3288(3) 0.0553(14) Uani 0.790(3) d A 1 .
O3X O 0.1210(14) 0.4828(16) 0.2969(10) 0.0553(14) Uani 0.210(3) d A 2 .
O4 O 0.4007(5) 0.6752(4) 0.1143(3) 0.030(2) Uiso 0.50 d B 2 D
O4X O 0.4235(5) 0.6799(4) 0.1221(3) 0.031(2) Uiso 0.50 d B 1 D
O5 O 0.4159(6) 0.7838(6) 0.1799(3) 0.032(3) Uiso 0.50 d B 2 D
O5X O 0.4324(6) 0.7882(6) 0.1893(3) 0.028(2) Uiso 0.50 d B 1 D
N1 N 0.3759(2) 0.7052(2) 0.28371(14) 0.0298(7) Uani 1 d B . .
N2 N 0.3430(2) 0.5104(2) 0.18486(13) 0.0272(7) Uani 1 d A . .
C1 C 0.5552(3) 0.6391(3) 0.28188(17) 0.0286(8) Uani 1 d . . .
C2 C 0.6449(3) 0.6158(3) 0.28672(19) 0.0342(9) Uani 1 d B . .
C3 C 0.7069(3) 0.6400(3) 0.3385(2) 0.0386(10) Uani 1 d . . .
H3 H 0.7665 0.6231 0.3427 0.046 Uiso 1 calc B . R
C4 C 0.6879(3) 0.6875(3) 0.38470(19) 0.0374(10) Uani 1 d B . .
C5 C 0.6022(3) 0.7139(3) 0.37754(17) 0.0338(9) Uani 1 d . . .
H5 H 0.5876 0.7487 0.4074 0.041 Uiso 1 calc B . R
C6 C 0.5345(3) 0.6906(3) 0.32669(16) 0.0298(8) Uani 1 d B . .
C7 C 0.6709(3) 0.5686(3) 0.2368(2) 0.0399(10) Uani 1 d . . .
C8 C 0.6272(3) 0.4711(3) 0.2225(2) 0.0500(12) Uani 1 d B . .
H8A H 0.6393 0.4333 0.2581 0.075 Uiso 1 calc . . GR
H8B H 0.6512 0.4393 0.1940 0.075 Uiso 1 calc . . GR
H8C H 0.5634 0.4788 0.2065 0.075 Uiso 1 calc . . GR
C9 C 0.6422(3) 0.6311(3) 0.1824(2) 0.0431(11) Uani 1 d B . .
H9A H 0.5777 0.6355 0.1698 0.065 Uiso 1 calc . . GR
H9B H 0.6632 0.6035 0.1511 0.065 Uiso 1 calc . . GR
H9C H 0.6675 0.6941 0.1915 0.065 Uiso 1 calc . . GR
C10 C 0.7705(3) 0.5544(4) 0.2508(2) 0.0558(13) Uani 1 d B . .
H10A H 0.8002 0.6156 0.2578 0.084 Uiso 1 calc . . GR
H10B H 0.7847 0.5234 0.2180 0.084 Uiso 1 calc . . GR
H10C H 0.7907 0.5151 0.2856 0.084 Uiso 1 calc . . GR
C11 C 0.7615(3) 0.7043(3) 0.4419(2) 0.0443(11) Uani 1 d . . .
C12 C 0.8404(3) 0.7512(4) 0.4287(2) 0.0510(12) Uani 1 d B . .
H12A H 0.8661 0.7083 0.4059 0.077 Uiso 1 calc . . GR
H12B H 0.8846 0.7665 0.4652 0.077 Uiso 1 calc . . GR
H12C H 0.8212 0.8090 0.4066 0.077 Uiso 1 calc . . GR
C13 C 0.7296(3) 0.7662(4) 0.4838(2) 0.0509(12) Uani 1 d B . .
H13A H 0.7087 0.8264 0.4650 0.076 Uiso 1 calc . . GR
H13B H 0.7782 0.7774 0.5187 0.076 Uiso 1 calc . . GR
H13C H 0.6812 0.7347 0.4945 0.076 Uiso 1 calc . . GR
C14 C 0.7904(4) 0.6085(4) 0.4709(2) 0.0612(15) Uani 1 d B . .
H14A H 0.7401 0.5781 0.4799 0.092 Uiso 1 calc . . GR
H14B H 0.8378 0.6179 0.5068 0.092 Uiso 1 calc . . GR
H14C H 0.8118 0.5685 0.4444 0.092 Uiso 1 calc . . GR
C15 C 0.4470(3) 0.7181(3) 0.32519(16) 0.0308(9) Uani 1 d . . .
H15 H 0.4404 0.7497 0.3587 0.037 Uiso 1 calc B . R
C16 C 0.2931(3) 0.7365(3) 0.29283(18) 0.0338(9) Uani 1 d . . .
H16A H 0.2606 0.7759 0.2597 0.041 Uiso 1 calc B . R
H16B H 0.3047 0.7749 0.3287 0.041 Uiso 1 calc . . R
C17 C 0.2378(3) 0.6506(3) 0.2983(2) 0.0388(10) Uani 1 d A . .
H17A H 0.2252 0.6141 0.2617 0.047 Uiso 1 calc . . R
H17B H 0.2726 0.6100 0.3299 0.047 Uiso 1 calc . . R
C18 C 0.1515(3) 0.6753(3) 0.3106(2) 0.0477(11) Uani 1 d . . .
H18A H 0.1176 0.7184 0.2801 0.057 Uiso 0.50 calc A 1 R
H18B H 0.1638 0.7085 0.3483 0.057 Uiso 0.50 calc A 1 R
H18C H 0.1068 0.6912 0.2739 0.057 Uiso 0.50 calc A 2 R
H18D H 0.1599 0.7309 0.3365 0.057 Uiso 0.50 calc A 2 R
C19 C 0.026(3) 0.580(3) 0.369(2) 0.0753(17) Uiso 0.210(3) d A 1 .
H19A H 0.0664 0.5712 0.4075 0.113 Uiso 0.210(3) d A 1 R
H19B H -0.0235 0.5361 0.3630 0.113 Uiso 0.210(3) d A 1 R
H19C H 0.0032 0.6448 0.3651 0.113 Uiso 0.210(3) d A 1 R
C19X C 0.0083(7) 0.5856(9) 0.3574(5) 0.0753(17) Uiso 0.790(3) d A 2 .
H19D H 0.0108 0.6296 0.3892 0.113 Uiso 0.790(3) calc A 2 GR
H19E H -0.0084 0.5231 0.3680 0.113 Uiso 0.790(3) calc A 2 GR
H19F H -0.0355 0.6074 0.3222 0.113 Uiso 0.790(3) calc A 2 GR
C20 C 0.0122(6) 0.5464(6) 0.2363(4) 0.0753(17) Uiso 0.790(3) d A 1 .
H20A H -0.0380 0.5898 0.2276 0.113 Uiso 0.790(3) calc A 1 GR
H20B H -0.0095 0.4814 0.2327 0.113 Uiso 0.790(3) calc A 1 GR
H20C H 0.0472 0.5569 0.2089 0.113 Uiso 0.790(3) calc A 1 GR
C20X C 0.162(2) 0.564(2) 0.4153(13) 0.0753(17) Uiso 0.210(3) d A 2 .
H20D H 0.2070 0.5149 0.4208 0.113 Uiso 0.210(3) calc A 2 GR
H20E H 0.1168 0.5445 0.4342 0.113 Uiso 0.210(3) calc A 2 GR
H20F H 0.1887 0.6228 0.4325 0.113 Uiso 0.210(3) calc A 2 GR
C21 C 0.3057(8) 0.3951(9) 0.3969(5) 0.067(3) Uiso 0.50 d A 1 .
H21A H 0.3387 0.3359 0.4012 0.101 Uiso 0.50 calc A 1 GR
H21B H 0.2843 0.4049 0.4312 0.101 Uiso 0.50 calc A 1 GR
H21C H 0.3443 0.4473 0.3933 0.101 Uiso 0.50 calc A 1 GR
C21X C 0.2168(9) 0.3154(10) 0.3629(6) 0.079(4) Uiso 0.50 d A 2 .
H21D H 0.2233 0.2485 0.3553 0.118 Uiso 0.50 calc A 2 GR
H21E H 0.1806 0.3226 0.3899 0.118 Uiso 0.50 calc A 2 GR
H21F H 0.2750 0.3431 0.3800 0.118 Uiso 0.50 calc A 2 GR
C22 C 0.1485(8) 0.2820(9) 0.3331(6) 0.068(3) Uiso 0.50 d A 1 .
H22A H 0.1045 0.2727 0.2956 0.102 Uiso 0.50 calc A 1 GR
H22B H 0.1188 0.2871 0.3638 0.102 Uiso 0.50 calc A 1 GR
H22C H 0.1891 0.2284 0.3411 0.102 Uiso 0.50 calc A 1 GR
C22X C 0.0633(8) 0.3097(9) 0.2551(5) 0.064(3) Uiso 0.50 d A 2 .
H22D H 0.0468 0.3268 0.2138 0.096 Uiso 0.50 calc A 2 GR
H22E H 0.0147 0.3251 0.2716 0.096 Uiso 0.50 calc A 2 GR
H22F H 0.0755 0.2421 0.2591 0.096 Uiso 0.50 calc A 2 GR
C23 C 0.2422(3) 0.3917(4) 0.2529(3) 0.0568(14) Uani 1 d . . .
H23C H 0.2426 0.3308 0.2329 0.068 Uiso 0.50 calc A 2 R
H23D H 0.2141 0.4371 0.2220 0.068 Uiso 0.50 calc A 2 R
H23A H 0.2353 0.3288 0.2345 0.068 Uiso 0.50 calc A 1 R
H23B H 0.2059 0.4378 0.2256 0.068 Uiso 0.50 calc A 1 R
C24 C 0.3381(3) 0.4213(3) 0.27243(18) 0.0346(9) Uani 1 d A . .
H24A H 0.3713 0.3746 0.3008 0.042 Uiso 1 calc . . R
H24B H 0.3422 0.4824 0.2928 0.042 Uiso 1 calc . . R
C25 C 0.3817(3) 0.4308(3) 0.22361(17) 0.0283(8) Uani 1 d . . .
H25A H 0.4458 0.4413 0.2403 0.034 Uiso 1 calc A . R
H25B H 0.3737 0.3718 0.2008 0.034 Uiso 1 calc . . R
C26 C 0.2886(3) 0.4908(3) 0.13603(17) 0.0313(9) Uani 1 d . . .
H26 H 0.2828 0.4264 0.1252 0.038 Uiso 1 calc A . R
C27 C 0.2346(3) 0.5577(3) 0.09511(17) 0.0314(9) Uani 1 d A . .
C28 C 0.1937(3) 0.5264(3) 0.03873(18) 0.0361(9) Uani 1 d . . .
H28 H 0.2048 0.4643 0.0280 0.043 Uiso 1 calc A . R
C29 C 0.1377(3) 0.5832(3) -0.00181(17) 0.0353(9) Uani 1 d A . .
C30 C 0.1202(3) 0.6723(3) 0.01767(18) 0.0342(9) Uani 1 d . . .
H30 H 0.0799 0.7117 -0.0091 0.041 Uiso 1 calc A . R
C31 C 0.1580(3) 0.7074(3) 0.07361(17) 0.0318(9) Uani 1 d A . .
C32 C 0.2203(3) 0.6499(3) 0.11302(17) 0.0298(8) Uani 1 d . . .
C33 C 0.0980(3) 0.5511(3) -0.06483(18) 0.0431(11) Uani 1 d . . .
C34 C 0.0348(10) 0.6259(10) -0.0986(5) 0.071(4) Uani 0.50 d A 1 .
H34A H -0.0129 0.6357 -0.0804 0.106 Uiso 0.50 calc A 1 GR
H34B H 0.0100 0.6050 -0.1388 0.106 Uiso 0.50 calc A 1 GR
H34C H 0.0669 0.6850 -0.0982 0.106 Uiso 0.50 calc A 1 GR
C34X C -0.0028(8) 0.5627(12) -0.0835(5) 0.071(4) Uani 0.50 d A 2 .
H34D H -0.0287 0.5223 -0.0594 0.106 Uiso 0.50 calc A 2 GR
H34E H -0.0261 0.5448 -0.1244 0.106 Uiso 0.50 calc A 2 GR
H34F H -0.0178 0.6285 -0.0785 0.106 Uiso 0.50 calc A 2 GR
C35 C 0.0581(10) 0.4584(9) -0.0664(5) 0.064(3) Uani 0.50 d A 1 .
H35A H 0.1003 0.4154 -0.0413 0.097 Uiso 0.50 calc A 1 GR
H35B H 0.0419 0.4346 -0.1064 0.097 Uiso 0.50 calc A 1 GR
H35C H 0.0052 0.4630 -0.0528 0.097 Uiso 0.50 calc A 1 GR
C35X C 0.1199(12) 0.4459(9) -0.0763(6) 0.082(5) Uani 0.50 d A 2 .
H35D H 0.1832 0.4348 -0.0602 0.123 Uiso 0.50 calc A 2 GR
H35E H 0.1030 0.4339 -0.1183 0.123 Uiso 0.50 calc A 2 GR
H35F H 0.0870 0.4036 -0.0577 0.123 Uiso 0.50 calc A 2 GR
C36 C 0.1743(10) 0.5490(14) -0.0911(6) 0.083(4) Uani 0.50 d A 1 .
H36A H 0.1918 0.6135 -0.0971 0.125 Uiso 0.50 calc A 1 GR
H36B H 0.1566 0.5161 -0.1285 0.125 Uiso 0.50 calc A 1 GR
H36C H 0.2241 0.5160 -0.0649 0.125 Uiso 0.50 calc A 1 GR
C36X C 0.1350(12) 0.6080(12) -0.1060(6) 0.081(4) Uani 0.50 d A 2 .
H36D H 0.1107 0.6718 -0.1093 0.121 Uiso 0.50 calc A 2 GR
H36E H 0.1190 0.5780 -0.1444 0.121 Uiso 0.50 calc A 2 GR
H36F H 0.1993 0.6109 -0.0911 0.121 Uiso 0.50 calc A 2 GR
C37 C 0.1329(3) 0.8046(3) 0.09234(19) 0.0371(10) Uani 1 d . . .
C38 C 0.0925(3) 0.7918(3) 0.1428(2) 0.0483(12) Uani 1 d A . .
H38A H 0.0389 0.7536 0.1300 0.072 Uiso 1 calc . . GR
H38B H 0.0777 0.8534 0.1557 0.072 Uiso 1 calc . . GR
H38C H 0.1349 0.7601 0.1750 0.072 Uiso 1 calc . . GR
C39 C 0.0654(4) 0.8551(3) 0.0429(2) 0.0552(14) Uani 1 d A . .
H39A H 0.0898 0.8630 0.0098 0.083 Uiso 1 calc . . GR
H39B H 0.0519 0.9169 0.0564 0.083 Uiso 1 calc . . GR
H39C H 0.0113 0.8176 0.0310 0.083 Uiso 1 calc . . GR
C40 C 0.2142(3) 0.8684(3) 0.1101(2) 0.0418(11) Uani 1 d A . .
H40A H 0.2570 0.8418 0.1441 0.063 Uiso 1 calc . . GR
H40B H 0.1966 0.9312 0.1195 0.063 Uiso 1 calc . . GR
H40C H 0.2410 0.8731 0.0779 0.063 Uiso 1 calc . . GR
C41 C 0.4180(8) 0.7597(5) 0.1298(4) 0.031(3) Uiso 0.50 d B 2 D
C41X C 0.4397(7) 0.7635(5) 0.1407(4) 0.028(3) Uiso 0.50 d B 1 D
C44 C 0.4488(4) 0.8683(3) -0.00697(17) 0.0351(18) Uiso 0.50 d B 2 .
H44 H 0.4484 0.8492 -0.0450 0.042 Uiso 0.50 calc B 2 R
C45 C 0.4639(4) 0.9619(3) 0.0094(2) 0.0252(15) Uiso 0.50 d . 2 G
C46 C 0.4643(4) 0.9899(3) 0.0651(2) 0.029(3) Uiso 0.50 d B 2 G
H46 H 0.4747 1.0539 0.0763 0.035 Uiso 0.50 calc B 2 R
C47 C 0.4496(4) 0.9243(4) 0.10437(18) 0.028(4) Uiso 0.50 d B 2 G
H47 H 0.4499 0.9434 0.1424 0.034 Uiso 0.50 calc B 2 R
C42 C 0.4345(4) 0.8306(3) 0.08797(19) 0.0259(16) Uiso 0.50 d B 2 DG
C43 C 0.4341(4) 0.8026(3) 0.0323(2) 0.0358(18) Uiso 0.50 d B 2 G
H43 H 0.4237 0.7387 0.0211 0.043 Uiso 0.50 calc B 2 R
C47X C 0.4518(4) 0.9294(4) 0.1101(3) 0.032(4) Uiso 0.50 d B 1 .
H47X H 0.4228 0.9490 0.1380 0.039 Uiso 0.50 calc B 1 R
C42X C 0.4716(4) 0.8349(3) 0.1056(2) 0.0261(16) Uiso 0.50 d B 1 DG
C43X C 0.5140(4) 0.8063(3) 0.0648(2) 0.0318(17) Uiso 0.50 d B 1 G
H43X H 0.5275 0.7417 0.0618 0.038 Uiso 0.50 calc B 1 R
C44X C 0.5366(3) 0.8721(3) 0.0285(2) 0.0309(17) Uiso 0.50 d B 1 G
H44X H 0.5656 0.8525 0.0007 0.037 Uiso 0.50 calc B 1 R
C45X C 0.5168(4) 0.9666(3) 0.0330(2) 0.0254(15) Uiso 0.50 d . 1 G
C46X C 0.4744(5) 0.9952(3) 0.0738(3) 0.029(3) Uiso 0.50 d B 1 G
H46X H 0.4609 1.0598 0.0769 0.034 Uiso 0.50 calc B 1 R
O4W O 0.4772(9) 0.6239(10) -0.0616(6) 0.055(3) Uiso 0.25 d C 2 .
H4WA H 0.4916 0.6476 -0.0270 0.082 Uiso 0.25 d C 2 R
H4WB H 0.4506 0.5712 -0.0740 0.082 Uiso 0.25 d C 2 R
O6W O 0.5962(11) 0.4494(12) -0.0255(7) 0.068(4) Uiso 0.25 d D 3 .
H6WA H 0.6022 0.5098 -0.0202 0.102 Uiso 0.25 d D 3 R
H6WB H 0.6478 0.4229 -0.0165 0.102 Uiso 0.25 d D 3 R
O1W O 0.3192(10) 0.7192(11) -0.0131(6) 0.059(4) Uiso 0.25 d E 2 .
H1WA H 0.3502 0.6854 0.0156 0.089 Uiso 0.25 d E 2 R
H1WB H 0.3532 0.7411 -0.0331 0.089 Uiso 0.25 d E 2 R
O5W O 0.5634(16) 0.5282(17) -0.0493(11) 0.101(7) Uiso 0.25 d F 2 .
H5WA H 0.5269 0.5028 -0.0352 0.152 Uiso 0.25 d F 2 R
H5WB H 0.6045 0.5507 -0.0240 0.152 Uiso 0.25 d F 2 R
O2W O 0.3020(3) 0.8328(3) -0.04168(19) 0.0518(11) Uiso 0.75 d G 1 .
H2WA H 0.2669 0.8736 -0.0323 0.078 Uiso 0.75 d G 1 R
H2WB H 0.3436 0.8693 -0.0428 0.078 Uiso 0.75 d G 1 R
O3W O 0.3790(3) 0.6508(3) -0.05026(19) 0.0507(11) Uiso 0.75 d H 1 .
H3WA H 0.3750 0.7103 -0.0501 0.076 Uiso 0.75 d H 1 R
H3WB H 0.4299 0.6331 -0.0561 0.076 Uiso 0.75 d H 1 R
O7W O 0.5228(9) 0.5481(10) -0.0759(7) 0.050(3) Uiso 0.25 d I 1 .
H7WA H 0.5358 0.5922 -0.0497 0.075 Uiso 0.25 d I 1 R
H7WB H 0.5329 0.5681 -0.1078 0.075 Uiso 0.25 d I 1 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 O1 1.849(3) . ?
Mn1 O2 1.867(3) . ?
Mn1 O4 2.256(7) . ?
Mn1 O4X 2.259(7) . ?
Mn1 O5 2.101(9) . ?
Mn1 O5X 2.192(8) . ?
Mn1 N1 2.116(3) . ?
Mn1 N2 2.077(3) . ?
Mn1 C41 2.533(6) . ?
Mn1 C41X 2.544(6) . ?
Si1 O3 1.591(5) . ?
Si1 C18 1.885(5) . ?
Si1 C19 1.82(5) . ?
Si1 C20 1.892(8) . ?
Si1X O3X 1.80(3) . ?
Si1X C18 1.762(8) . ?
Si1X C19X 1.792(14) . ?
Si1X C20X 1.68(3) . ?
Si2 O3 1.611(5) . ?
Si2 C21 1.864(12) . ?
Si2 C22 1.821(13) . ?
Si2 C23 2.062(6) . ?
Si2X O3X 1.67(2) . ?
Si2X C21X 1.845(14) . ?
Si2X C22X 1.846(12) . ?
Si2X C23 1.812(5) . ?
O1 C1 1.325(5) . ?
O2 C32 1.327(5) . ?
O4 C41 1.265(8) . ?
O4X C41X 1.270(8) . ?
O5 C41 1.257(8) . ?
O5X C41X 1.252(8) . ?
N1 C15 1.289(5) . ?
N1 C16 1.455(5) . ?
N2 C25 1.484(5) . ?
N2 C26 1.275(5) . ?
C1 C2 1.426(6) . ?
C1 C6 1.411(6) . ?
C2 C3 1.393(6) . ?
C2 C7 1.525(6) . ?
C3 C4 1.398(7) . ?
C4 C5 1.369(6) . ?
C4 C11 1.550(6) . ?
C5 C6 1.419(6) . ?
C6 C15 1.426(6) . ?
C7 C8 1.544(6) . ?
C7 C9 1.538(6) . ?
C7 C10 1.529(6) . ?
C11 C12 1.522(7) . ?
C11 C13 1.522(7) . ?
C11 C14 1.539(6) . ?
C16 C17 1.528(6) . ?
C17 C18 1.514(6) . ?
C23 C24 1.514(7) . ?
C24 C25 1.520(5) . ?
C26 C27 1.459(5) . ?
C27 C28 1.398(6) . ?
C27 C32 1.418(5) . ?
C28 C29 1.379(6) . ?
C29 C30 1.404(6) . ?
C29 C33 1.535(6) . ?
C30 C31 1.398(6) . ?
C31 C32 1.418(6) . ?
C31 C37 1.539(5) . ?
C33 C34 1.527(12) . ?
C33 C34X 1.538(13) . ?
C33 C35 1.457(12) . ?
C33 C35X 1.577(13) . ?
C33 C36 1.507(15) . ?
C33 C36X 1.513(15) . ?
C37 C38 1.526(7) . ?
C37 C39 1.534(6) . ?
C37 C40 1.533(6) . ?
C41 C42 1.494(6) . ?
C41X C42X 1.493(6) . ?
C44 C45 1.3900 . ?
C44 C43 1.3900 . ?
C45 C45 1.721(8) 3_675 ?
C45 C46 1.3900 . ?
C46 C47 1.3900 . ?
C47 C42 1.3900 . ?
C42 C43 1.3900 . ?
C47X C42X 1.3900 . ?
C47X C46X 1.3900 . ?
C42X C43X 1.3900 . ?
C43X C44X 1.3900 . ?
C44X C45X 1.3900 . ?
C45X C45X 1.796(8) 3_675 ?
C45X C46X 1.3900 . ?

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 O2 174.74(12) . . ?
O1 Mn1 O4 94.3(2) . . ?
O1 Mn1 O4X 86.3(2) . . ?
O1 Mn1 O5 95.2(3) . . ?
O1 Mn1 O5X 88.7(2) . . ?
O1 Mn1 N1 89.15(12) . . ?
O1 Mn1 N2 88.14(12) . . ?
O1 Mn1 C41 95.7(3) . . ?
O1 Mn1 C41X 88.5(3) . . ?
O2 Mn1 O4 85.2(2) . . ?
O2 Mn1 O4X 93.7(2) . . ?
O2 Mn1 O5 89.1(3) . . ?
O2 Mn1 O5X 95.8(2) . . ?
O2 Mn1 N1 93.98(12) . . ?
O2 Mn1 N2 86.67(12) . . ?
O2 Mn1 C41 86.5(3) . . ?
O2 Mn1 C41X 94.0(3) . . ?
O4 Mn1 O4X 9.2(3) . . ?
O4 Mn1 C41 29.9(2) . . ?
O4 Mn1 C41X 34.8(3) . . ?
O4X Mn1 C41 27.2(3) . . ?
O4X Mn1 C41X 29.9(2) . . ?
O5 Mn1 O4 59.6(2) . . ?
O5 Mn1 O4X 55.9(3) . . ?
O5 Mn1 O5X 7.7(3) . . ?
O5 Mn1 N1 88.8(2) . . ?
O5 Mn1 C41 29.7(2) . . ?
O5 Mn1 C41X 26.3(3) . . ?
O5X Mn1 O4 64.0(3) . . ?
O5X Mn1 O4X 59.3(2) . . ?
O5X Mn1 C41 34.5(3) . . ?
O5X Mn1 C41X 29.5(2) . . ?
N1 Mn1 O4 148.37(18) . . ?
N1 Mn1 O4X 143.76(19) . . ?
N1 Mn1 O5X 84.65(19) . . ?
N1 Mn1 C41 118.5(2) . . ?
N1 Mn1 C41X 114.1(2) . . ?
N2 Mn1 O4 93.91(18) . . ?
N2 Mn1 O4X 98.14(18) . . ?
N2 Mn1 O5 153.4(2) . . ?
N2 Mn1 O5X 157.42(19) . . ?
N2 Mn1 N1 117.65(12) . . ?
N2 Mn1 C41 123.8(2) . . ?
N2 Mn1 C41X 128.0(2) . . ?
C41 Mn1 C41X 8.4(3) . . ?
O3 Si1 C18 110.8(3) . . ?
O3 Si1 C19 107.4(15) . . ?
O3 Si1 C20 105.0(4) . . ?
C18 Si1 C20 106.8(3) . . ?
C19 Si1 C18 110.3(15) . . ?
C19 Si1 C20 116.5(14) . . ?
C18 Si1X O3X 102.8(8) . . ?
C18 Si1X C19X 119.2(6) . . ?
C19X Si1X O3X 111.6(9) . . ?
C20X Si1X O3X 116.8(14) . . ?
C20X Si1X C18 117.1(12) . . ?
C20X Si1X C19X 90.0(12) . . ?
O3 Si2 C21 110.8(5) . . ?
O3 Si2 C22 107.4(5) . . ?
O3 Si2 C23 106.4(3) . . ?
C21 Si2 C23 115.1(4) . . ?
C22 Si2 C21 108.8(6) . . ?
C22 Si2 C23 108.0(5) . . ?
O3X Si2X C21X 118.5(9) . . ?
O3X Si2X C22X 101.2(9) . . ?
O3X Si2X C23 104.5(8) . . ?
C21X Si2X C22X 109.4(6) . . ?
C23 Si2X C21X 109.0(5) . . ?
C23 Si2X C22X 114.2(4) . . ?
C1 O1 Mn1 131.8(2) . . ?
C32 O2 Mn1 122.3(2) . . ?
Si1 O3 Si2 166.8(4) . . ?
Si2X O3X Si1X 144.6(15) . . ?
C41 O4 Mn1 87.3(5) . . ?
C41X O4X Mn1 87.6(5) . . ?
C41 O5 Mn1 94.6(6) . . ?
C41X O5X Mn1 91.1(5) . . ?
C15 N1 Mn1 121.6(3) . . ?
C15 N1 C16 117.9(3) . . ?
C16 N1 Mn1 120.3(3) . . ?
C25 N2 Mn1 124.1(2) . . ?
C26 N2 Mn1 118.1(3) . . ?
C26 N2 C25 117.6(3) . . ?
O1 C1 C2 118.7(4) . . ?
O1 C1 C6 121.7(4) . . ?
C6 C1 C2 119.6(4) . . ?
C1 C2 C7 121.0(4) . . ?
C3 C2 C1 116.8(4) . . ?
C3 C2 C7 122.1(4) . . ?
C2 C3 C4 124.9(4) . . ?
C3 C4 C11 120.1(4) . . ?
C5 C4 C3 117.1(4) . . ?
C5 C4 C11 122.7(4) . . ?
C4 C5 C6 121.8(4) . . ?
C1 C6 C5 119.7(4) . . ?
C1 C6 C15 123.5(4) . . ?
C5 C6 C15 116.8(4) . . ?
C2 C7 C8 111.6(3) . . ?
C2 C7 C9 109.3(3) . . ?
C2 C7 C10 111.8(4) . . ?
C9 C7 C8 108.9(4) . . ?
C10 C7 C8 107.4(4) . . ?
C10 C7 C9 107.8(4) . . ?
C12 C11 C4 109.8(4) . . ?
C12 C11 C14 108.9(4) . . ?
C13 C11 C4 111.6(4) . . ?
C13 C11 C12 108.8(4) . . ?
C13 C11 C14 109.0(4) . . ?
C14 C11 C4 108.6(4) . . ?
N1 C15 C6 127.6(4) . . ?
N1 C16 C17 109.1(3) . . ?
C18 C17 C16 113.4(4) . . ?
Si1X C18 Si1 24.7(3) . . ?
C17 C18 Si1 111.7(3) . . ?
C17 C18 Si1X 109.9(4) . . ?
Si2X C23 Si2 29.05(13) . . ?
C24 C23 Si2 101.6(4) . . ?
C24 C23 Si2X 130.6(4) . . ?
C23 C24 C25 114.5(4) . . ?
N2 C25 C24 110.7(3) . . ?
N2 C26 C27 126.4(4) . . ?
C28 C27 C26 118.0(4) . . ?
C28 C27 C32 121.1(4) . . ?
C32 C27 C26 120.8(3) . . ?
C29 C28 C27 121.9(4) . . ?
C28 C29 C30 116.2(4) . . ?
C28 C29 C33 121.7(4) . . ?
C30 C29 C33 122.1(4) . . ?
C31 C30 C29 124.7(4) . . ?
C30 C31 C32 117.7(4) . . ?
C30 C31 C37 121.6(4) . . ?
C32 C31 C37 120.7(3) . . ?
O2 C32 C27 120.7(3) . . ?
O2 C32 C31 121.2(3) . . ?
C27 C32 C31 118.1(3) . . ?
C29 C33 C34X 111.1(5) . . ?
C29 C33 C35X 113.9(6) . . ?
C34 C33 C29 110.0(5) . . ?
C34 C33 C34X 45.6(7) . . ?
C34 C33 C35X 135.3(7) . . ?
C34X C33 C35X 108.1(9) . . ?
C35 C33 C29 110.5(5) . . ?
C35 C33 C34 113.7(9) . . ?
C35 C33 C34X 71.6(9) . . ?
C35 C33 C35X 41.5(7) . . ?
C35 C33 C36 111.2(10) . . ?
C35 C33 C36X 135.1(8) . . ?
C36 C33 C29 105.2(7) . . ?
C36 C33 C34 105.8(10) . . ?
C36 C33 C34X 139.8(8) . . ?
C36 C33 C35X 70.6(10) . . ?
C36 C33 C36X 40.5(8) . . ?
C36X C33 C29 110.9(6) . . ?
C36X C33 C34 66.2(9) . . ?
C36X C33 C34X 108.0(9) . . ?
C36X C33 C35X 104.5(10) . . ?
C38 C37 C31 108.8(3) . . ?
C38 C37 C39 108.2(4) . . ?
C38 C37 C40 110.7(4) . . ?
C39 C37 C31 112.1(4) . . ?
C40 C37 C31 110.4(3) . . ?
C40 C37 C39 106.6(4) . . ?
O4 C41 Mn1 62.8(4) . . ?
O4 C41 C42 120.5(7) . . ?
O5 C41 Mn1 55.8(5) . . ?
O5 C41 O4 118.6(7) . . ?
O5 C41 C42 120.8(7) . . ?
C42 C41 Mn1 174.6(6) . . ?
O4X C41X Mn1 62.5(4) . . ?
O4X C41X C42X 120.4(7) . . ?
O5X C41X Mn1 59.5(5) . . ?
O5X C41X O4X 121.8(7) . . ?
O5X C41X C42X 117.8(7) . . ?
C42X C41X Mn1 176.2(5) . . ?
C45 C44 C43 120.0 . . ?
C44 C45 C45 127.1(6) . 3_675 ?
C44 C45 C46 120.0 . . ?
C46 C45 C45 104.1(6) . 3_675 ?
C45 C46 C47 120.0 . . ?
C42 C47 C46 120.0 . . ?
C47 C42 C41 120.4(4) . . ?
C47 C42 C43 120.0 . . ?
C43 C42 C41 119.6(4) . . ?
C42 C43 C44 120.0 . . ?
C42X C47X C46X 120.0 . . ?
C47X C42X C41X 119.7(4) . . ?
C43X C42X C41X 120.0(4) . . ?
C43X C42X C47X 120.0 . . ?
C42X C43X C44X 120.0 . . ?
C45X C44X C43X 120.0 . . ?
C44X C45X C45X 117.5(6) . 3_675 ?
C46X C45X C44X 120.0 . . ?
C46X C45X C45X 112.4(6) . 3_675 ?
C45X C46X C47X 120.0 . . ?

_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_mo_vlar310117_p-1
_database_code_depnum_ccdc_archive 'CCDC 1875358'
_audit_update_record             
;
2018-10-25 deposited with the CCDC.
2019-01-04 downloaded from the CCDC.
;
_audit_creation_date             2018-03-21
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C88 H136 Mn2 N4 O10 Si4, 4(C H2 Cl2)'
_chemical_formula_sum            'C92 H144 Cl8 Mn2 N4 O10 Si4'
_chemical_formula_weight         1971.95
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Si Si 0.0817 0.0704 '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'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, -z'

_cell_length_a                   11.8837(17)
_cell_length_b                   12.7755(19)
_cell_length_c                   18.564(3)
_cell_angle_alpha                73.414(5)
_cell_angle_beta                 81.359(5)
_cell_angle_gamma                72.378(5)
_cell_volume                     2568.1(6)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    8796
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.54
_cell_measurement_theta_min      2.601
_exptl_absorpt_coefficient_mu    0.555
_exptl_absorpt_correction_T_max  0.9781
_exptl_absorpt_correction_T_min  0.8424
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            'clear dark green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.275
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1046
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.04
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_unetI/netI     0.0475
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            8962
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.31
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                8076
_reflns_number_total             8962
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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    'SIR2004 (Burla et al., 2007)'
_refine_diff_density_max         1.251
_refine_diff_density_min         -1.146
_refine_diff_density_rms         0.125
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     558
_refine_ls_number_reflns         8962
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0838
_refine_ls_R_factor_gt           0.0765
_refine_ls_restrained_S_all      1.061
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1215P)²+13.7742P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2179
_refine_ls_wR_factor_ref         0.2270
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.7609(18)
 0.2391(18)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3.a Secondary CH2 refined with riding coordinates:
 C18(H18A,H18B), C17(H17A,H17B), C16(H16A,H16B), C25(H25A,H25B), C24(H24A,
 H24B), C23(H23A,H23B), C46(H46A,H46B), C45(H45A,H45B)
3.b Aromatic/amide H refined with riding coordinates:
 C15(H15), C44(H44), C3(H3), C30(H30), C5(H5), C26(H26), C28(H28), C43(H43)
3.c Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C12(H12A,H12B,H12C), C38(H38A,H38B,H38C), C10(H10A,H10B,
 H10C), C40(H40A,H40B,H40C), C14(H14A,H14B,H14C), C8(H8A,H8B,H8C), C9(H9A,H9B,
 H9C), C34(H34A,H34B,H34C), C21(H21A,H21B,H21C), C39(H39A,H39B,H39C), C22(H22A,
 H22B,H22C), C35(H35A,H35B,H35C), C36(H36A,H36B,H36C), C20(H20A,H20B,H20C),
 C19(H19A,H19B,H19C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
Mn1 Mn 0.80333(7) 0.84138(6) 0.26329(4) 0.0071(2) Uani 1 d . . .
Si1 Si 0.64164(15) 1.16598(14) -0.02978(9) 0.0179(4) Uani 1 d . . .
Si2 Si 0.44410(15) 1.25402(15) 0.09109(9) 0.0223(4) Uani 1 d . . .
Cl2 Cl 1.2625(2) 0.5009(2) 0.26019(12) 0.0504(5) Uani 1 d . . .
Cl4 Cl 0.6909(2) 0.78539(19) 0.60780(11) 0.0521(6) Uani 1 d . . .
Cl3 Cl 0.5281(2) 0.84442(19) 0.49046(12) 0.0475(5) Uani 1 d . . .
O2 O 0.7016(3) 0.7586(3) 0.2573(2) 0.0112(7) Uani 1 d . . .
O1 O 0.8999(3) 0.9336(3) 0.2586(2) 0.0100(7) Uani 1 d . . .
Cl1 Cl 1.1393(2) 0.3679(3) 0.21386(17) 0.0681(8) Uani 1 d . . .
O5 O 0.8193(4) 0.7624(3) 0.3817(2) 0.0154(8) Uani 1 d . . .
O4 O 0.9488(4) 0.6755(3) 0.3054(2) 0.0161(8) Uani 1 d . . .
N1 N 0.6603(4) 0.9710(4) 0.2946(2) 0.0090(9) Uani 1 d . . .
N2 N 0.8619(4) 0.8402(4) 0.1516(2) 0.0113(9) Uani 1 d . . .
C15 C 0.6776(5) 1.0378(4) 0.3293(3) 0.0102(10) Uani 1 d . . .
H15 H 0.6090 1.0852 0.3490 0.012 Uiso 1 calc . . R
C1 C 0.8978(5) 0.9973(4) 0.3051(3) 0.0117(11) Uani 1 d . . .
C41 C 0.9047(5) 0.6808(4) 0.3712(3) 0.0127(11) Uani 1 d . . .
C18 C 0.4829(6) 1.1725(5) 0.1891(3) 0.0205(13) Uani 1 d . . .
H18A H 0.5555 1.1872 0.1992 0.025 Uiso 1 calc . . R
H18B H 0.4183 1.2014 0.2247 0.025 Uiso 1 calc . . R
O3 O 0.5630(4) 1.2234(4) 0.0357(2) 0.0246(10) Uani 1 d . . .
C7 C 1.1246(5) 0.9659(5) 0.2783(3) 0.0164(12) Uani 1 d . . .
C42 C 0.9551(5) 0.5866(4) 0.4383(3) 0.0114(11) Uani 1 d . . .
C4 C 0.8892(5) 1.1456(5) 0.3956(3) 0.0152(11) Uani 1 d . . .
C27 C 0.8096(5) 0.6656(5) 0.1630(3) 0.0145(11) Uani 1 d . . .
C44 C 0.8831(5) 0.5650(5) 0.5036(3) 0.0124(11) Uani 1 d . . .
H44 H 0.8034 0.6101 0.5063 0.015 Uiso 1 calc . . R
C17 C 0.5036(5) 1.0441(5) 0.2046(3) 0.0130(11) Uani 1 d . . .
H17A H 0.5677 1.0149 0.1687 0.016 Uiso 1 calc . . R
H17B H 0.4308 1.0290 0.1955 0.016 Uiso 1 calc . . R
C29 C 0.7899(5) 0.4834(5) 0.1592(3) 0.0159(12) Uani 1 d . . .
C31 C 0.6727(5) 0.5806(5) 0.2562(3) 0.0131(11) Uani 1 d . . .
C3 C 0.9945(5) 1.0936(5) 0.3589(3) 0.0143(11) Uani 1 d . . .
H3 H 1.0646 1.1109 0.3644 0.017 Uiso 1 calc . . R
C30 C 0.7072(5) 0.4916(5) 0.2209(3) 0.0152(11) Uani 1 d . . .
H30 H 0.6711 0.4313 0.2405 0.018 Uiso 1 calc . . R
C2 C 1.0042(5) 1.0192(4) 0.3152(3) 0.0120(11) Uani 1 d . . .
C5 C 0.7883(5) 1.1216(4) 0.3863(3) 0.0131(11) Uani 1 d . . .
H5 H 0.7154 1.1549 0.4105 0.016 Uiso 1 calc . . R
C16 C 0.5371(5) 0.9793(5) 0.2850(3) 0.0126(11) Uani 1 d . . .
H16A H 0.4837 1.0189 0.3211 0.015 Uiso 1 calc . . R
H16B H 0.5269 0.9021 0.2961 0.015 Uiso 1 calc . . R
C6 C 0.7907(5) 1.0486(4) 0.3415(3) 0.0111(10) Uani 1 d . . .
C26 C 0.8624(5) 0.7564(5) 0.1260(3) 0.0153(11) Uani 1 d . . .
H26 H 0.9017 0.7544 0.0777 0.018 Uiso 1 calc . . R
C37 C 0.5773(5) 0.5841(5) 0.3211(3) 0.0171(12) Uani 1 d . . .
C32 C 0.7283(5) 0.6702(4) 0.2268(3) 0.0129(11) Uani 1 d . . .
C13 C 0.7755(6) 1.2605(6) 0.4879(4) 0.0245(13) Uani 1 d . . .
H13A H 0.7116 1.3006 0.4540 0.037 Uiso 1 calc . . GR
H13B H 0.7820 1.3101 0.5179 0.037 Uiso 1 calc . . GR
H13C H 0.7581 1.1918 0.5217 0.037 Uiso 1 calc . . GR
C25 C 0.9162(5) 0.9266(5) 0.1015(3) 0.0142(11) Uani 1 d . . .
H25A H 0.9621 0.8976 0.0588 0.017 Uiso 1 calc . . R
H25B H 0.9715 0.9418 0.1296 0.017 Uiso 1 calc . . R
C11 C 0.8924(5) 1.2274(5) 0.4416(3) 0.0184(12) Uani 1 d . . .
C24 C 0.8220(5) 1.0369(5) 0.0714(3) 0.0152(11) Uani 1 d . . .
H24A H 0.7710 1.0607 0.1145 0.018 Uiso 1 calc . . R
H24B H 0.8616 1.0969 0.0457 0.018 Uiso 1 calc . . R
C23 C 0.7439(5) 1.0277(5) 0.0164(3) 0.0179(12) Uani 1 d . . .
H23A H 0.6963 0.9751 0.0439 0.022 Uiso 1 calc . . R
H23B H 0.7954 0.9944 -0.0231 0.022 Uiso 1 calc . . R
C28 C 0.8388(5) 0.5736(5) 0.1298(3) 0.0154(11) Uani 1 d . . .
H28 H 0.8928 0.5735 0.0865 0.018 Uiso 1 calc . . R
C12 C 0.9916(6) 1.1731(5) 0.4953(4) 0.0229(13) Uani 1 d . . .
H12A H 0.9786 1.1031 0.5299 0.034 Uiso 1 calc . . GR
H12B H 0.9922 1.2261 0.5243 0.034 Uiso 1 calc . . GR
H12C H 1.0678 1.1551 0.4663 0.034 Uiso 1 calc . . GR
C38 C 0.6241(5) 0.5925(5) 0.3917(3) 0.0181(12) Uani 1 d . . .
H38A H 0.6915 0.5264 0.4077 0.027 Uiso 1 calc . . GR
H38B H 0.5612 0.5942 0.4324 0.027 Uiso 1 calc . . GR
H38C H 0.6495 0.6621 0.3800 0.027 Uiso 1 calc . . GR
C10 C 1.2271(5) 0.9826(5) 0.3118(4) 0.0214(13) Uani 1 d . . .
H10A H 1.2246 1.0633 0.2970 0.032 Uiso 1 calc . . GR
H10B H 1.3027 0.9385 0.2929 0.032 Uiso 1 calc . . GR
H10C H 1.2192 0.9567 0.3669 0.032 Uiso 1 calc . . GR
C33 C 0.8215(6) 0.3801(5) 0.1266(3) 0.0226(13) Uani 1 d . . .
C40 C 0.5333(6) 0.4765(5) 0.3444(4) 0.0255(14) Uani 1 d . . .
H40A H 0.4973 0.4710 0.3020 0.038 Uiso 1 calc . . GR
H40B H 0.4744 0.4808 0.3873 0.038 Uiso 1 calc . . GR
H40C H 0.6002 0.4093 0.3588 0.038 Uiso 1 calc . . GR
C14 C 0.9161(7) 1.3354(5) 0.3866(4) 0.0263(14) Uani 1 d . . .
H14A H 0.9938 1.3157 0.3595 0.039 Uiso 1 calc . . GR
H14B H 0.9150 1.3899 0.4148 0.039 Uiso 1 calc . . GR
H14C H 0.8547 1.3694 0.3504 0.039 Uiso 1 calc . . GR
C8 C 1.1305(6) 1.0244(6) 0.1935(4) 0.0250(14) Uani 1 d . . .
H8A H 1.0697 1.0113 0.1696 0.037 Uiso 1 calc . . GR
H8B H 1.2088 0.9929 0.1706 0.037 Uiso 1 calc . . GR
H8C H 1.1169 1.1061 0.1864 0.037 Uiso 1 calc . . GR
C9 C 1.1465(5) 0.8372(5) 0.2908(4) 0.0208(13) Uani 1 d . . .
H9A H 1.1402 0.8014 0.3449 0.031 Uiso 1 calc . . GR
H9B H 1.2259 0.8051 0.2695 0.031 Uiso 1 calc . . GR
H9C H 1.0873 0.8231 0.2659 0.031 Uiso 1 calc . . GR
C34 C 0.7048(8) 0.3681(7) 0.1052(5) 0.045(2) Uani 1 d . . .
H34A H 0.6495 0.3604 0.1500 0.068 Uiso 1 calc . . GR
H34B H 0.7226 0.3007 0.0859 0.068 Uiso 1 calc . . GR
H34C H 0.6690 0.4357 0.0664 0.068 Uiso 1 calc . . GR
C43 C 1.0726(5) 0.5233(4) 0.4342(3) 0.0120(10) Uani 1 d . . .
H43 H 1.1222 0.5396 0.3897 0.014 Uiso 1 calc . . R
C21 C 0.7290(7) 1.2626(5) -0.0885(4) 0.0278(15) Uani 1 d . . .
H21A H 0.6751 1.3336 -0.1147 0.042 Uiso 1 calc . . GR
H21B H 0.7819 1.2262 -0.1255 0.042 Uiso 1 calc . . GR
H21C H 0.7760 1.2790 -0.0561 0.042 Uiso 1 calc . . GR
C39 C 0.4699(5) 0.6844(5) 0.2970(4) 0.0230(13) Uani 1 d . . .
H39A H 0.4943 0.7548 0.2804 0.034 Uiso 1 calc . . GR
H39B H 0.4106 0.6887 0.3396 0.034 Uiso 1 calc . . GR
H39C H 0.4359 0.6742 0.2554 0.034 Uiso 1 calc . . GR
C22 C 0.5430(7) 1.1428(6) -0.0890(4) 0.0294(15) Uani 1 d . . .
H22A H 0.5046 1.0848 -0.0590 0.044 Uiso 1 calc . . GR
H22B H 0.5899 1.1173 -0.1321 0.044 Uiso 1 calc . . GR
H22C H 0.4826 1.2141 -0.1072 0.044 Uiso 1 calc . . GR
C46 C 0.6597(7) 0.8602(7) 0.5138(4) 0.0387(18) Uani 1 d . . .
H46A H 0.6516 0.9417 0.5071 0.046 Uiso 1 calc . . R
H46B H 0.7264 0.8314 0.4792 0.046 Uiso 1 calc . . R
C35 C 0.9033(8) 0.3890(6) 0.0576(4) 0.0400(19) Uani 1 d . . .
H35A H 0.8665 0.4553 0.0183 0.060 Uiso 1 calc . . GR
H35B H 0.9198 0.3202 0.0399 0.060 Uiso 1 calc . . GR
H35C H 0.9774 0.3973 0.0692 0.060 Uiso 1 calc . . GR
C36 C 0.8706(8) 0.2738(5) 0.1874(4) 0.0380(18) Uani 1 d . . .
H36A H 0.9447 0.2773 0.2025 0.057 Uiso 1 calc . . GR
H36B H 0.8859 0.2068 0.1678 0.057 Uiso 1 calc . . GR
H36C H 0.8131 0.2686 0.2311 0.057 Uiso 1 calc . . GR
C20 C 0.3223(7) 1.2140(8) 0.0600(4) 0.0401(19) Uani 1 d . . .
H20A H 0.3442 1.1316 0.0666 0.060 Uiso 1 calc . . GR
H20B H 0.3105 1.2526 0.0068 0.060 Uiso 1 calc . . GR
H20C H 0.2488 1.2370 0.0905 0.060 Uiso 1 calc . . GR
C19 C 0.4001(7) 1.4084(6) 0.0841(5) 0.0376(18) Uani 1 d . . .
H19A H 0.3138 1.4354 0.0914 0.056 Uiso 1 calc . . GR
H19B H 0.4266 1.4487 0.0342 0.056 Uiso 1 calc . . GR
H19C H 0.4366 1.4227 0.1229 0.056 Uiso 1 calc . . GR
C45 C 1.1309(9) 0.5076(11) 0.2209(8) 0.076(4) Uani 1 d . . .
H45A H 1.1240 0.5615 0.1704 0.092 Uiso 1 calc . . R
H45B H 1.0603 0.5345 0.2535 0.092 Uiso 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 O2 1.863(4) . ?
Mn1 O1 1.856(4) . ?
Mn1 O5 2.152(4) . ?
Mn1 O4 2.309(4) . ?
Mn1 N1 2.125(4) . ?
Mn1 N2 2.089(5) . ?
Mn1 C41 2.560(5) . ?
Si1 O3 1.625(5) . ?
Si1 C23 1.865(6) . ?
Si1 C21 1.859(7) . ?
Si1 C22 1.858(7) . ?
Si2 C18 1.867(6) . ?
Si2 O3 1.633(5) . ?
Si2 C20 1.886(8) . ?
Si2 C19 1.852(7) . ?
Cl2 C45 1.792(10) . ?
Cl4 C46 1.768(8) . ?
Cl3 C46 1.765(9) . ?
O2 C32 1.339(7) . ?
O1 C1 1.338(7) . ?
Cl1 C45 1.798(12) . ?
O5 C41 1.253(7) . ?
O4 C41 1.267(7) . ?
N1 C15 1.284(7) . ?
N1 C16 1.469(7) . ?
N2 C26 1.288(7) . ?
N2 C25 1.471(7) . ?
C15 C6 1.450(8) . ?
C1 C2 1.425(8) . ?
C1 C6 1.413(8) . ?
C41 C42 1.514(7) . ?
C18 C17 1.530(8) . ?
C7 C2 1.537(8) . ?
C7 C10 1.543(8) . ?
C7 C8 1.538(8) . ?
C7 C9 1.538(8) . ?
C42 C44 1.385(8) . ?
C42 C43 1.389(8) . ?
C4 C3 1.404(8) . ?
C4 C5 1.369(8) . ?
C4 C11 1.537(7) . ?
C27 C26 1.437(8) . ?
C27 C32 1.415(8) . ?
C27 C28 1.409(8) . ?
C44 C43 1.400(8) 2_766 ?
C17 C16 1.531(7) . ?
C29 C30 1.399(9) . ?
C29 C28 1.384(8) . ?
C29 C33 1.528(8) . ?
C31 C30 1.398(8) . ?
C31 C37 1.526(8) . ?
C31 C32 1.427(8) . ?
C3 C2 1.385(8) . ?
C5 C6 1.408(8) . ?
C37 C38 1.541(8) . ?
C37 C40 1.542(8) . ?
C37 C39 1.524(8) . ?
C13 C11 1.531(9) . ?
C25 C24 1.528(8) . ?
C11 C12 1.527(8) . ?
C11 C14 1.540(9) . ?
C24 C23 1.528(8) . ?
C33 C34 1.560(11) . ?
C33 C35 1.486(10) . ?
C33 C36 1.517(9) . ?
C43 C44 1.400(8) 2_766 ?

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
O2 Mn1 O5 91.91(16) . . ?
O2 Mn1 O4 90.73(15) . . ?
O2 Mn1 N1 91.82(16) . . ?
O2 Mn1 N2 87.38(17) . . ?
O2 Mn1 C41 90.83(16) . . ?
O1 Mn1 O2 173.62(16) . . ?
O1 Mn1 O5 94.34(15) . . ?
O1 Mn1 O4 93.62(15) . . ?
O1 Mn1 N1 87.19(16) . . ?
O1 Mn1 N2 87.91(17) . . ?
O1 Mn1 C41 95.26(16) . . ?
O5 Mn1 O4 58.82(14) . . ?
O5 Mn1 C41 29.24(17) . . ?
O4 Mn1 C41 29.60(17) . . ?
N1 Mn1 O5 87.19(16) . . ?
N1 Mn1 O4 145.98(15) . . ?
N1 Mn1 C41 116.42(18) . . ?
N2 Mn1 O5 149.35(16) . . ?
N2 Mn1 O4 90.54(16) . . ?
N2 Mn1 N1 123.46(17) . . ?
N2 Mn1 C41 120.11(18) . . ?
O3 Si1 C23 108.3(3) . . ?
O3 Si1 C21 108.6(3) . . ?
O3 Si1 C22 109.9(3) . . ?
C21 Si1 C23 109.7(3) . . ?
C22 Si1 C23 110.2(3) . . ?
C22 Si1 C21 110.1(3) . . ?
C18 Si2 C20 112.2(3) . . ?
O3 Si2 C18 107.1(3) . . ?
O3 Si2 C20 108.6(3) . . ?
O3 Si2 C19 108.9(3) . . ?
C19 Si2 C18 110.0(3) . . ?
C19 Si2 C20 109.9(4) . . ?
C32 O2 Mn1 126.7(3) . . ?
C1 O1 Mn1 128.6(3) . . ?
C41 O5 Mn1 93.8(3) . . ?
C41 O4 Mn1 86.2(3) . . ?
C15 N1 Mn1 120.9(4) . . ?
C15 N1 C16 117.4(5) . . ?
C16 N1 Mn1 121.4(3) . . ?
C26 N2 Mn1 120.5(4) . . ?
C26 N2 C25 116.9(5) . . ?
C25 N2 Mn1 122.3(3) . . ?
N1 C15 C6 126.8(5) . . ?
O1 C1 C2 119.7(5) . . ?
O1 C1 C6 121.3(5) . . ?
C6 C1 C2 118.9(5) . . ?
O5 C41 Mn1 57.0(3) . . ?
O5 C41 O4 121.1(5) . . ?
O5 C41 C42 119.3(5) . . ?
O4 C41 Mn1 64.2(3) . . ?
O4 C41 C42 119.6(5) . . ?
C42 C41 Mn1 175.4(4) . . ?
C17 C18 Si2 114.6(4) . . ?
Si1 O3 Si2 153.8(3) . . ?
C2 C7 C10 111.2(5) . . ?
C2 C7 C8 109.7(5) . . ?
C2 C7 C9 111.5(5) . . ?
C8 C7 C10 107.1(5) . . ?
C8 C7 C9 110.3(5) . . ?
C9 C7 C10 106.9(5) . . ?
C44 C42 C41 119.3(5) . . ?
C44 C42 C43 120.7(5) . . ?
C43 C42 C41 120.0(5) . . ?
C3 C4 C11 119.1(5) . . ?
C5 C4 C3 116.9(5) . . ?
C5 C4 C11 124.0(5) . . ?
C32 C27 C26 122.4(5) . . ?
C28 C27 C26 116.1(5) . . ?
C28 C27 C32 121.5(5) . . ?
C42 C44 C43 120.1(5) . 2_766 ?
C18 C17 C16 113.4(5) . . ?
C30 C29 C33 120.7(5) . . ?
C28 C29 C30 116.3(5) . . ?
C28 C29 C33 123.0(6) . . ?
C30 C31 C37 121.8(5) . . ?
C30 C31 C32 116.6(5) . . ?
C32 C31 C37 121.6(5) . . ?
C2 C3 C4 125.2(5) . . ?
C31 C30 C29 125.9(5) . . ?
C1 C2 C7 122.2(5) . . ?
C3 C2 C1 116.9(5) . . ?
C3 C2 C7 120.9(5) . . ?
C4 C5 C6 121.2(5) . . ?
N1 C16 C17 111.1(4) . . ?
C1 C6 C15 122.2(5) . . ?
C5 C6 C15 116.8(5) . . ?
C5 C6 C1 120.8(5) . . ?
N2 C26 C27 126.7(5) . . ?
C31 C37 C38 111.3(5) . . ?
C31 C37 C40 112.0(5) . . ?
C38 C37 C40 106.8(5) . . ?
C39 C37 C31 109.8(5) . . ?
C39 C37 C38 110.2(5) . . ?
C39 C37 C40 106.7(5) . . ?
O2 C32 C27 120.5(5) . . ?
O2 C32 C31 120.9(5) . . ?
C27 C32 C31 118.6(5) . . ?
N2 C25 C24 111.0(5) . . ?
C4 C11 C14 108.5(5) . . ?
C13 C11 C4 111.8(5) . . ?
C13 C11 C14 109.0(5) . . ?
C12 C11 C4 110.5(5) . . ?
C12 C11 C13 108.3(5) . . ?
C12 C11 C14 108.7(5) . . ?
C23 C24 C25 113.9(5) . . ?
C24 C23 Si1 114.1(4) . . ?
C29 C28 C27 121.0(5) . . ?
C29 C33 C34 108.0(6) . . ?
C35 C33 C29 113.8(5) . . ?
C35 C33 C34 107.5(6) . . ?
C35 C33 C36 111.5(6) . . ?
C36 C33 C29 109.2(5) . . ?
C36 C33 C34 106.5(6) . . ?
C42 C43 C44 119.2(5) . 2_766 ?
Cl3 C46 Cl4 111.2(4) . . ?
Cl2 C45 Cl1 108.5(6) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.7609(18)
2 0.2391(18)

####################################################################### 
# 
# 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_mo_vlar03022017_p-1
_database_code_depnum_ccdc_archive 'CCDC 1875359'
_audit_update_record             
;
2018-10-25 deposited with the CCDC.
2019-01-04 downloaded from the CCDC.
;
_audit_creation_date             2018-04-22
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.04.03 svn.r3497 for OlexSys, GUI svn.r5486)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C84 H134 Mn2 N4 O10 Si4, 6(C H2 Cl2)'
_chemical_formula_sum            'C90 H146 Cl12 Mn2 N4 O10 Si4'
_chemical_formula_weight         2091.75
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Si Si 0.0817 0.0704 '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'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, -z'

_cell_length_a                   13.7007(7)
_cell_length_b                   14.7166(7)
_cell_length_c                   15.9617(8)
_cell_angle_alpha                67.7592(16)
_cell_angle_beta                 66.1603(17)
_cell_angle_gamma                79.2085(17)
_cell_volume                     2722.5(2)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9946
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.939
_cell_measurement_theta_min      2.571
_exptl_absorpt_coefficient_mu    0.622
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.6364
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2012/1 (Bruker,2012) was used for absorption correction. wR2(int) was 0.1376 before and 0.0405 after correction. The Ratio of minimum to maximum transmission is 0.8531. The λ/2 correction factor is 0.0015.'
_exptl_crystal_colour            'clear dark green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.276
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1104
_exptl_crystal_size_max          0.528
_exptl_crystal_size_mid          0.523
_exptl_crystal_size_min          0.485
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0461
_diffrn_reflns_av_unetI/netI     0.0473
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            61020
_diffrn_reflns_theta_full        30.11
_diffrn_reflns_theta_max         30.11
_diffrn_reflns_theta_min         2.44
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                11987
_reflns_number_total             15855
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'SAINT V8.32B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.32B (?, 2016)'
_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         1.036
_refine_diff_density_min         -2.075
_refine_diff_density_rms         0.098
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     605
_refine_ls_number_reflns         15855
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0781
_refine_ls_R_factor_gt           0.0539
_refine_ls_restrained_S_all      1.043
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1007P)²+1.5548P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1516
_refine_ls_wR_factor_ref         0.1653
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 Cl4-C44 \\sim Cl1A-C58 \\sim Cl3-C58 \\sim Cl3-C44
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C44) = Uanis(C58)
4. Others
 Fixed Sof: Cl1A(0.75) Cl4(0.25) C44(0.25) H44A(0.25) H44B(0.25) C58(0.75)
 H58A(0.75) H58B(0.75) Cl5(0.25) Cl6(0.25) C45(0.25) H45A(0.25) H45B(0.25)
 Cl7(0.75) Cl8(0.75) C46(0.75) H46A(0.75) H46B(0.75)
5.a Secondary CH2 refined with riding coordinates:
 C16(H16A,H16B), C17(H17A,H17B), C18(H18A,H18B), C23(H23A,H23B), C24(H24A,
 H24B), C25(H25A,H25B), C44(H44A,H44B), C58(H58A,H58B), C45(H45A,H45B),
 C43(H43A,H43B), C46(H46A,H46B)
5.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C15(H15), C26(H26), C28(H28), C30(H30), C42(H42)
5.c Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C12(H12A,H12B,H12C),
 C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C19(H19A,H19B,H19C), C20(H20A,H20B,
 H20C), C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C34(H34A,H34B,H34C), C35(H35A,
 H35B,H35C), C36(H36A,H36B,H36C), C38(H38A,H38B,H38C), C39(H39A,H39B,H39C),
 C40(H40A,H40B,H40C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
Mn1 Mn 0.77563(2) 0.76281(2) 0.16228(2) 0.00921(8) Uani 1 d . . .
Si1 Si 0.44292(4) 0.45100(4) 0.35842(4) 0.01448(12) Uani 1 d . . .
Si2 Si 0.66225(4) 0.33018(4) 0.35626(4) 0.01370(12) Uani 1 d . . .
O1 O 0.80266(10) 0.74135(10) 0.04673(10) 0.0124(3) Uani 1 d . . .
O2 O 0.74471(10) 0.78057(10) 0.28056(10) 0.0116(3) Uani 1 d . . .
O3 O 0.54994(11) 0.39422(11) 0.37822(12) 0.0204(3) Uani 1 d . . .
O4 O 0.78173(12) 0.93138(11) 0.07387(11) 0.0202(3) Uani 1 d . . .
O5 O 0.91647(12) 0.83593(11) 0.10397(11) 0.0182(3) Uani 1 d . . .
N1 N 0.61502(12) 0.76344(12) 0.19089(12) 0.0121(3) Uani 1 d . . .
N2 N 0.86002(13) 0.62894(12) 0.21102(12) 0.0121(3) Uani 1 d . . .
C1 C 0.75413(15) 0.78926(14) -0.01575(14) 0.0117(3) Uani 1 d . . .
C2 C 0.81063(15) 0.81110(14) -0.11790(14) 0.0134(4) Uani 1 d . . .
C3 C 0.75308(16) 0.85647(15) -0.17818(15) 0.0159(4) Uani 1 d . . .
H3 H 0.7904 0.8708 -0.2462 0.019 Uiso 1 calc . . R
C4 C 0.64296(16) 0.88303(14) -0.14591(15) 0.0156(4) Uani 1 d . . .
C5 C 0.59014(16) 0.86178(15) -0.04666(15) 0.0153(4) Uani 1 d . . .
H5 H 0.5161 0.8785 -0.0219 0.018 Uiso 1 calc . . R
C6 C 0.64417(15) 0.81593(14) 0.01815(14) 0.0128(4) Uani 1 d . . .
C7 C 0.92961(16) 0.78343(17) -0.15922(16) 0.0192(4) Uani 1 d . . .
C8 C 0.99498(18) 0.8223(2) -0.12207(19) 0.0298(5) Uani 1 d . . .
H8A H 0.9806 0.8932 -0.1359 0.045 Uiso 1 calc . . GR
H8B H 1.0712 0.8094 -0.1549 0.045 Uiso 1 calc . . GR
H8C H 0.9749 0.7890 -0.0517 0.045 Uiso 1 calc . . GR
C9 C 0.9436(2) 0.67091(18) -0.12922(18) 0.0270(5) Uani 1 d . . .
H9A H 0.9081 0.6417 -0.0586 0.041 Uiso 1 calc . . GR
H9B H 1.0198 0.6519 -0.1480 0.041 Uiso 1 calc . . GR
H9C H 0.9117 0.6474 -0.1619 0.041 Uiso 1 calc . . GR
C10 C 0.97627(19) 0.8259(2) -0.27058(17) 0.0273(5) Uani 1 d . . .
H10A H 0.9367 0.8025 -0.2973 0.041 Uiso 1 calc . . GR
H10B H 1.0516 0.8046 -0.2942 0.041 Uiso 1 calc . . GR
H10C H 0.9703 0.8978 -0.2915 0.041 Uiso 1 calc . . GR
C11 C 0.58771(18) 0.93116(16) -0.21938(16) 0.0209(4) Uani 1 d . . .
C12 C 0.6497(2) 1.01980(19) -0.30128(19) 0.0321(6) Uani 1 d . . .
H12A H 0.6531 1.0677 -0.2736 0.048 Uiso 1 calc . . GR
H12B H 0.6132 1.0504 -0.3476 0.048 Uiso 1 calc . . GR
H12C H 0.7222 0.9979 -0.3350 0.048 Uiso 1 calc . . GR
C13 C 0.5844(2) 0.85552(19) -0.2631(2) 0.0309(5) Uani 1 d . . .
H13A H 0.6572 0.8317 -0.2934 0.046 Uiso 1 calc . . GR
H13B H 0.5517 0.8864 -0.3123 0.046 Uiso 1 calc . . GR
H13C H 0.5421 0.8002 -0.2115 0.046 Uiso 1 calc . . GR
C14 C 0.4731(2) 0.9667(2) -0.1711(2) 0.0340(6) Uani 1 d . . .
H14A H 0.4310 0.9103 -0.1217 0.051 Uiso 1 calc . . GR
H14B H 0.4410 0.9998 -0.2205 0.051 Uiso 1 calc . . GR
H14C H 0.4740 1.0127 -0.1403 0.051 Uiso 1 calc . . GR
C15 C 0.58062(15) 0.79276(14) 0.12040(14) 0.0138(4) Uani 1 d . . .
H15 H 0.5053 0.7999 0.1376 0.017 Uiso 1 calc . . R
C16 C 0.53520(15) 0.73817(14) 0.29049(14) 0.0140(4) Uani 1 d . . .
H16A H 0.4658 0.7714 0.2890 0.017 Uiso 1 calc . . R
H16B H 0.5577 0.7620 0.3300 0.017 Uiso 1 calc . . R
C17 C 0.52183(15) 0.62710(14) 0.33783(14) 0.0130(4) Uani 1 d . . .
H17A H 0.4770 0.6122 0.4077 0.016 Uiso 1 calc . . R
H17B H 0.5928 0.5942 0.3334 0.016 Uiso 1 calc . . R
C18 C 0.47111(17) 0.58393(15) 0.29201(15) 0.0160(4) Uani 1 d . . .
H18A H 0.5196 0.5925 0.2240 0.019 Uiso 1 calc . . R
H18B H 0.4035 0.6212 0.2903 0.019 Uiso 1 calc . . R
C19 C 0.4059(2) 0.4000(2) 0.2856(2) 0.0326(6) Uani 1 d . . .
H19A H 0.4654 0.4060 0.2236 0.049 Uiso 1 calc . . GR
H19B H 0.3428 0.4364 0.2730 0.049 Uiso 1 calc . . GR
H19C H 0.3898 0.3305 0.3217 0.049 Uiso 1 calc . . GR
C20 C 0.33474(18) 0.43370(18) 0.47924(18) 0.0284(5) Uani 1 d . . .
H20A H 0.3305 0.3637 0.5182 0.043 Uiso 1 calc . . GR
H20B H 0.2666 0.4583 0.4708 0.043 Uiso 1 calc . . GR
H20C H 0.3500 0.4700 0.5126 0.043 Uiso 1 calc . . GR
C21 C 0.67494(19) 0.27045(18) 0.26871(19) 0.0258(5) Uani 1 d . . .
H21A H 0.6189 0.2229 0.2983 0.039 Uiso 1 calc . . GR
H21B H 0.7451 0.2365 0.2517 0.039 Uiso 1 calc . . GR
H21C H 0.6675 0.3204 0.2098 0.039 Uiso 1 calc . . GR
C22 C 0.66306(18) 0.23578(16) 0.47294(17) 0.0235(5) Uani 1 d . . .
H22A H 0.6645 0.2681 0.5160 0.035 Uiso 1 calc . . GR
H22B H 0.7264 0.1918 0.4602 0.035 Uiso 1 calc . . GR
H22C H 0.5986 0.1976 0.5042 0.035 Uiso 1 calc . . GR
C23 C 0.77429(15) 0.41443(14) 0.30681(14) 0.0134(4) Uani 1 d . . .
H23A H 0.7589 0.4521 0.3509 0.016 Uiso 1 calc . . R
H23B H 0.8406 0.3740 0.3074 0.016 Uiso 1 calc . . R
C24 C 0.79429(15) 0.48702(14) 0.20366(14) 0.0128(4) Uani 1 d . . .
H24A H 0.8090 0.4497 0.1594 0.015 Uiso 1 calc . . R
H24B H 0.7286 0.5284 0.2029 0.015 Uiso 1 calc . . R
C25 C 0.88714(15) 0.55378(14) 0.16490(14) 0.0132(4) Uani 1 d . . .
H25A H 0.9497 0.5134 0.1768 0.016 Uiso 1 calc . . R
H25B H 0.9072 0.5862 0.0937 0.016 Uiso 1 calc . . R
C26 C 0.90208(15) 0.61866(14) 0.27319(14) 0.0134(4) Uani 1 d . . .
H26 H 0.9465 0.5614 0.2865 0.016 Uiso 1 calc . . R
C27 C 0.88881(15) 0.68521(14) 0.32507(14) 0.0130(4) Uani 1 d . . .
C28 C 0.95502(16) 0.66427(15) 0.37859(15) 0.0164(4) Uani 1 d . . .
H28 H 1.0056 0.6105 0.3768 0.020 Uiso 1 calc . . R
C29 C 0.94858(16) 0.71938(16) 0.43348(15) 0.0176(4) Uani 1 d . . .
C30 C 0.87281(16) 0.79832(15) 0.43281(15) 0.0174(4) Uani 1 d . . .
H30 H 0.8668 0.8367 0.4711 0.021 Uiso 1 calc . . R
C31 C 0.80608(15) 0.82448(14) 0.38027(14) 0.0134(4) Uani 1 d . . .
C32 C 0.81256(14) 0.76448(14) 0.32579(13) 0.0113(3) Uani 1 d . . .
C33 C 1.01532(19) 0.69604(18) 0.49698(17) 0.0236(5) Uani 1 d . . .
C34 C 0.9427(2) 0.6519(2) 0.60399(19) 0.0329(6) Uani 1 d . . .
H34A H 0.8840 0.6990 0.6211 0.049 Uiso 1 calc . . GR
H34B H 0.9842 0.6373 0.6455 0.049 Uiso 1 calc . . GR
H34C H 0.9136 0.5912 0.6136 0.049 Uiso 1 calc . . GR
C35 C 1.1073(2) 0.6223(2) 0.4723(2) 0.0359(6) Uani 1 d . . .
H35A H 1.0786 0.5593 0.4876 0.054 Uiso 1 calc . . GR
H35B H 1.1513 0.6129 0.5107 0.054 Uiso 1 calc . . GR
H35C H 1.1512 0.6472 0.4029 0.054 Uiso 1 calc . . GR
C36 C 1.0632(2) 0.7898(2) 0.4824(2) 0.0320(6) Uani 1 d . . .
H36A H 1.1055 0.8205 0.4133 0.048 Uiso 1 calc . . GR
H36B H 1.1091 0.7730 0.5204 0.048 Uiso 1 calc . . GR
H36C H 1.0054 0.8358 0.5043 0.048 Uiso 1 calc . . GR
C37 C 0.72880(16) 0.91469(15) 0.38125(15) 0.0158(4) Uani 1 d . . .
C38 C 0.61251(17) 0.88274(18) 0.42893(18) 0.0240(5) Uani 1 d . . .
H38A H 0.6004 0.8488 0.3918 0.036 Uiso 1 calc . . GR
H38B H 0.5640 0.9408 0.4295 0.036 Uiso 1 calc . . GR
H38C H 0.5991 0.8383 0.4959 0.036 Uiso 1 calc . . GR
C39 C 0.75063(19) 0.98586(16) 0.27703(17) 0.0218(4) Uani 1 d . . .
H39A H 0.8249 1.0056 0.2473 0.033 Uiso 1 calc . . GR
H39B H 0.7025 1.0441 0.2782 0.033 Uiso 1 calc . . GR
H39C H 0.7384 0.9533 0.2389 0.033 Uiso 1 calc . . GR
C40 C 0.74202(19) 0.97166(18) 0.43909(19) 0.0248(5) Uani 1 d . . .
H40A H 0.7271 0.9288 0.5068 0.037 Uiso 1 calc . . GR
H40B H 0.6921 1.0289 0.4372 0.037 Uiso 1 calc . . GR
H40C H 0.8153 0.9936 0.4102 0.037 Uiso 1 calc . . GR
C41 C 0.87800(16) 0.91994(15) 0.06634(14) 0.0169(4) Uani 1 d . . .
C42 C 0.94734(17) 1.00518(15) 0.01235(16) 0.0190(4) Uani 1 d . . .
H42 H 0.9156 1.0693 -0.0052 0.023 Uiso 1 calc . . R
Cl1A Cl 0.29528(8) 0.81127(9) 0.16401(10) 0.0535(3) Uani 0.75 d A 1 D
Cl3 Cl 0.08431(8) 0.90553(8) 0.21143(8) 0.0643(3) Uani 1 d . . D
Cl4 Cl 0.2923(5) 0.8952(4) 0.0598(5) 0.0917(16) Uani 0.25 d B 2 D
C44 C 0.2161(11) 0.924(2) 0.1558(15) 0.0355(10) Uani 0.25 d B 2 D
H44A H 0.2240 0.9954 0.1381 0.043 Uiso 0.25 calc B 2 R
H44B H 0.2479 0.8898 0.2059 0.043 Uiso 0.25 calc B 2 R
C58 C 0.2223(4) 0.9156(5) 0.1358(4) 0.0355(10) Uani 0.75 d A 1 D
H58A H 0.2293 0.9345 0.0673 0.043 Uiso 0.75 calc A 1 R
H58B H 0.2515 0.9688 0.1416 0.043 Uiso 0.75 calc A 1 R
Cl5 Cl 1.2087(3) 0.6140(4) 0.1959(3) 0.0652(11) Uani 0.25 d C 2 .
Cl6 Cl 1.1667(4) 0.6651(5) 0.0144(4) 0.0892(17) Uani 0.25 d C 2 .
C45 C 1.1733(11) 0.7036(11) 0.1051(12) 0.035(3) Uani 0.25 d C 2 .
H45A H 1.2254 0.7562 0.0726 0.042 Uiso 0.25 calc C 2 R
H45B H 1.1026 0.7327 0.1355 0.042 Uiso 0.25 calc C 2 R
Cl1 Cl 0.47545(6) 0.63207(6) 0.00384(7) 0.0510(2) Uani 1 d . . .
Cl2 Cl 0.66881(6) 0.54424(6) 0.04090(5) 0.03930(16) Uani 1 d . . .
C43 C 0.6140(2) 0.60886(19) -0.04806(19) 0.0292(5) Uani 1 d . . .
H43A H 0.6274 0.5704 -0.0911 0.035 Uiso 1 calc . . R
H43B H 0.6496 0.6720 -0.0884 0.035 Uiso 1 calc . . R
Cl7 Cl 1.18298(10) 0.58856(9) 0.15913(11) 0.0571(3) Uani 0.75 d D 1 .
Cl8 Cl 1.22999(8) 0.76077(10) -0.02137(8) 0.0534(3) Uani 0.75 d D 1 .
C46 C 1.1334(4) 0.7006(4) 0.0902(5) 0.0510(14) Uani 0.75 d D 1 .
H46A H 1.0734 0.6860 0.0785 0.061 Uiso 0.75 calc D 1 R
H46B H 1.1053 0.7451 0.1290 0.061 Uiso 0.75 calc D 1 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 O1 1.8665(14) . ?
Mn1 O2 1.8703(14) . ?
Mn1 O4 2.3420(16) . ?
Mn1 O5 2.0773(14) . ?
Mn1 N1 2.0577(16) . ?
Mn1 N2 2.1301(17) . ?
Mn1 C41 2.541(2) . ?
Si1 O3 1.6322(16) . ?
Si1 C18 1.866(2) . ?
Si1 C19 1.859(3) . ?
Si1 C20 1.855(2) . ?
Si2 O3 1.6277(15) . ?
Si2 C21 1.853(2) . ?
Si2 C22 1.858(2) . ?
Si2 C23 1.873(2) . ?
O1 C1 1.327(2) . ?
O2 C32 1.331(2) . ?
O4 C41 1.260(3) . ?
O5 C41 1.272(3) . ?
N1 C15 1.288(3) . ?
N1 C16 1.470(2) . ?
N2 C25 1.465(2) . ?
N2 C26 1.287(3) . ?
C1 C2 1.427(3) . ?
C1 C6 1.413(3) . ?
C2 C3 1.387(3) . ?
C2 C7 1.531(3) . ?
C3 C4 1.413(3) . ?
C4 C5 1.384(3) . ?
C4 C11 1.529(3) . ?
C5 C6 1.406(3) . ?
C6 C15 1.442(3) . ?
C7 C8 1.536(3) . ?
C7 C9 1.537(3) . ?
C7 C10 1.533(3) . ?
C11 C12 1.536(3) . ?
C11 C13 1.537(3) . ?
C11 C14 1.534(3) . ?
C16 C17 1.530(3) . ?
C17 C18 1.533(3) . ?
C23 C24 1.530(3) . ?
C24 C25 1.529(3) . ?
C26 C27 1.450(3) . ?
C27 C28 1.404(3) . ?
C27 C32 1.413(3) . ?
C28 C29 1.372(3) . ?
C29 C30 1.405(3) . ?
C29 C33 1.533(3) . ?
C30 C31 1.390(3) . ?
C31 C32 1.426(3) . ?
C31 C37 1.536(3) . ?
C33 C34 1.536(4) . ?
C33 C35 1.527(3) . ?
C33 C36 1.536(4) . ?
C37 C38 1.539(3) . ?
C37 C39 1.533(3) . ?
C37 C40 1.538(3) . ?
C41 C42 1.478(3) . ?
C42 C42 1.328(4) 2_775 ?
Cl1A C58 1.681(7) . ?
Cl3 C44 1.682(13) . ?
Cl3 C58 1.783(5) . ?
Cl4 C44 1.630(12) . ?
Cl5 C45 1.720(16) . ?
Cl6 C45 1.782(16) . ?
Cl1 C43 1.762(3) . ?
Cl2 C43 1.749(3) . ?
Cl7 C46 1.789(6) . ?
Cl8 C46 1.746(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
O1 Mn1 O2 177.81(6) . . ?
O1 Mn1 O4 87.63(6) . . ?
O1 Mn1 O5 92.45(6) . . ?
O1 Mn1 N1 88.23(6) . . ?
O1 Mn1 N2 90.76(6) . . ?
O1 Mn1 C41 90.18(6) . . ?
O2 Mn1 O4 94.00(6) . . ?
O2 Mn1 O5 89.64(6) . . ?
O2 Mn1 N1 90.26(6) . . ?
O2 Mn1 N2 88.63(6) . . ?
O2 Mn1 C41 91.96(6) . . ?
O4 Mn1 C41 29.54(6) . . ?
O5 Mn1 O4 59.40(6) . . ?
O5 Mn1 N2 88.83(6) . . ?
O5 Mn1 C41 29.86(7) . . ?
N1 Mn1 O4 91.58(6) . . ?
N1 Mn1 O5 150.89(6) . . ?
N1 Mn1 N2 120.27(6) . . ?
N1 Mn1 C41 121.08(7) . . ?
N2 Mn1 O4 148.05(6) . . ?
N2 Mn1 C41 118.64(7) . . ?
O3 Si1 C18 107.90(9) . . ?
O3 Si1 C19 111.00(11) . . ?
O3 Si1 C20 106.82(10) . . ?
C19 Si1 C18 110.19(11) . . ?
C20 Si1 C18 110.46(10) . . ?
C20 Si1 C19 110.39(13) . . ?
O3 Si2 C21 109.84(10) . . ?
O3 Si2 C22 108.27(10) . . ?
O3 Si2 C23 108.45(8) . . ?
C21 Si2 C22 110.17(12) . . ?
C21 Si2 C23 111.07(10) . . ?
C22 Si2 C23 108.97(10) . . ?
C1 O1 Mn1 125.31(12) . . ?
C32 O2 Mn1 125.89(12) . . ?
Si2 O3 Si1 155.64(12) . . ?
C41 O4 Mn1 84.02(12) . . ?
C41 O5 Mn1 95.70(12) . . ?
C15 N1 Mn1 120.19(13) . . ?
C15 N1 C16 117.59(16) . . ?
C16 N1 Mn1 122.06(13) . . ?
C25 N2 Mn1 122.05(13) . . ?
C26 N2 Mn1 119.54(13) . . ?
C26 N2 C25 117.65(16) . . ?
O1 C1 C2 120.79(16) . . ?
O1 C1 C6 120.40(17) . . ?
C6 C1 C2 118.76(17) . . ?
C1 C2 C7 121.32(18) . . ?
C3 C2 C1 117.43(17) . . ?
C3 C2 C7 121.24(18) . . ?
C2 C3 C4 124.82(19) . . ?
C3 C4 C11 120.03(19) . . ?
C5 C4 C3 116.66(18) . . ?
C5 C4 C11 123.30(18) . . ?
C4 C5 C6 121.16(18) . . ?
C1 C6 C15 122.06(18) . . ?
C5 C6 C1 121.16(18) . . ?
C5 C6 C15 116.68(17) . . ?
C2 C7 C8 111.47(17) . . ?
C2 C7 C9 108.70(18) . . ?
C2 C7 C10 111.98(18) . . ?
C8 C7 C9 109.7(2) . . ?
C10 C7 C8 106.93(19) . . ?
C10 C7 C9 107.95(18) . . ?
C4 C11 C12 110.20(19) . . ?
C4 C11 C13 108.83(18) . . ?
C4 C11 C14 111.41(19) . . ?
C12 C11 C13 109.2(2) . . ?
C14 C11 C12 108.4(2) . . ?
C14 C11 C13 108.8(2) . . ?
N1 C15 C6 126.95(18) . . ?
N1 C16 C17 111.26(15) . . ?
C16 C17 C18 114.17(16) . . ?
C17 C18 Si1 113.48(14) . . ?
C24 C23 Si2 115.08(13) . . ?
C25 C24 C23 113.80(16) . . ?
N2 C25 C24 112.02(15) . . ?
N2 C26 C27 126.88(18) . . ?
C28 C27 C26 115.56(17) . . ?
C28 C27 C32 120.94(18) . . ?
C32 C27 C26 123.46(18) . . ?
C29 C28 C27 121.71(19) . . ?
C28 C29 C30 116.56(19) . . ?
C28 C29 C33 123.42(19) . . ?
C30 C29 C33 119.96(19) . . ?
C31 C30 C29 124.89(19) . . ?
C30 C31 C32 117.36(18) . . ?
C30 C31 C37 120.90(18) . . ?
C32 C31 C37 121.73(17) . . ?
O2 C32 C27 121.14(17) . . ?
O2 C32 C31 120.31(17) . . ?
C27 C32 C31 118.48(17) . . ?
C29 C33 C34 108.57(19) . . ?
C29 C33 C36 110.53(19) . . ?
C34 C33 C36 109.5(2) . . ?
C35 C33 C29 111.71(19) . . ?
C35 C33 C34 108.6(2) . . ?
C35 C33 C36 107.9(2) . . ?
C31 C37 C38 110.19(17) . . ?
C31 C37 C40 112.12(17) . . ?
C39 C37 C31 109.83(16) . . ?
C39 C37 C38 110.15(18) . . ?
C39 C37 C40 107.09(18) . . ?
C40 C37 C38 107.40(18) . . ?
O4 C41 Mn1 66.44(11) . . ?
O4 C41 O5 120.87(18) . . ?
O4 C41 C42 119.5(2) . . ?
O5 C41 Mn1 54.43(10) . . ?
O5 C41 C42 119.60(19) . . ?
C42 C41 Mn1 174.03(17) . . ?
C42 C42 C41 122.0(3) 2_775 . ?
C44 Cl3 C58 11.5(6) . . ?
Cl4 C44 Cl3 123.9(11) . . ?
Cl1A C58 Cl3 113.3(4) . . ?
Cl5 C45 Cl6 116.1(9) . . ?
Cl2 C43 Cl1 111.73(15) . . ?
Cl8 C46 Cl7 113.3(3) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
