#------------------------------------------------------------------------------
#$Date: 2017-04-19 05:59:00 +0300 (Wed, 19 Apr 2017) $
#$Revision: 195532 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/27/7042718.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7042718
loop_
_publ_author_name
'Figueroa, Joshua S.'
'Agnew, Douglas W.'
'Moore, Curtis E.'
'Rheingold, Arnold L.'
_publ_section_title
;
 Comparison of Nucleophilic- and Radical-Based Routes to the Formation of
 Manganese-Main Group Element Single Bonds
;
_journal_name_full               'Dalton Trans.'
_journal_paper_doi               10.1039/C7DT01102D
_journal_year                    2017
_chemical_formula_moiety
'C65 H74.57 F1.57 Mn N2 O3, 0.43(F), C2 H5 O0.47'
_chemical_formula_sum            'C67 H79.57 F2 Mn N2 O3.47'
_chemical_formula_weight         1061.27
_chemical_name_common            Mn(FHF)(CO)3(CNArDipp2)
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_date             2017-03-19
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2017.03.14 svn.r3398 for OlexSys, GUI svn.r5328)
;
_audit_update_record
;
2017-03-20 deposited with the CCDC.
2017-04-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 114.1020(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.1678(5)
_cell_length_b                   16.5149(4)
_cell_length_c                   20.6165(5)
_cell_measurement_reflns_used    3483
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      68.11
_cell_measurement_theta_min      3.78
_cell_volume                     5957.3(3)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2016)'
_computing_data_collection       'APEX3 v2016.9-0 (Bruker, 2016)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 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    'SIR2004 (Burla et al., 2007)'
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'Bruker APEX-II CCD'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD Area Detector'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'Kappa Four-Circle Diffractometer'
_diffrn_measurement_device_type  'Bruker X8 APEX II'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'Double Bounce Multilayer Mirrors'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_reflns_av_R_equivalents  0.0457
_diffrn_reflns_av_unetI/netI     0.0335
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            46752
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        67.500
_diffrn_reflns_theta_max         68.284
_diffrn_reflns_theta_min         2.525
_diffrn_source                   'Micro Focus Rotating Anode'
_diffrn_source_type              'Bruker MicroStar FR-592'
_exptl_absorpt_coefficient_mu    2.221
_exptl_absorpt_correction_T_max  0.5210
_exptl_absorpt_correction_T_min  0.4202
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2014/5'
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.183
_exptl_crystal_description       block
_exptl_crystal_F_000             2265
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.631
_refine_diff_density_min         -0.448
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     749
_refine_ls_number_reflns         10877
_refine_ls_number_restraints     654
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.0529
_refine_ls_R_factor_gt           0.0462
_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)+(0.0702P)²+3.8567P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1251
_refine_ls_wR_factor_ref         0.1307
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9629
_reflns_number_total             10877
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7dt01102d2.cif
_cod_data_source_block           jfigcu128
_cod_depositor_comments
;
The following automatic conversions were performed:

'_diffrn_radiation_probe' value 'X-ray' changed to 'x-ray' according
to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
;
_cod_database_code               7042718
_shelx_shelxl_version_number     2016/6
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C6) \\sim Ueq, Uanis(O3) \\sim Ueq: with sigma of 0.1 and sigma for
terminal atoms of 0.2
Uanis(C1S2) = Uanis(C1S)
Uanis(C2S2) = Uanis(C2S)
3. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Sof(C1S)=Sof(H1SC)=Sof(H1SD)=Sof(C2S)=Sof(H2SD)=Sof(H2SE)=Sof(H2SF)=1-FVAR(1)
 Sof(C1S2)=Sof(H1SA)=Sof(H1SB)=Sof(C2S2)=Sof(H2SA)=Sof(H2SB)=Sof(H2SC)=FVAR(1)
 Sof(F4)=Sof(H4)=Sof(F2)=Sof(O4)=Sof(C5)=1-FVAR(2)
 Sof(F1)=Sof(F3)=Sof(O3)=Sof(C6)=FVAR(2)
5.a Ternary CH refined with riding coordinates:
 C19(H19), C22(H22), C27(H27), C34(H34), C45(H45), C52(H52), C57(H57), C64(H64)
5.b Secondary CH2 refined with riding coordinates:
 C1S2(H1SA,H1SB), C1S(H1SC,H1SD)
5.c Aromatic/amide H refined with riding coordinates:
 C9(H9), C10(H10), C11(H11), C15(H15), C16(H16), C17(H17), C30(H30), C31(H31),
 C32(H32), C39(H39), C40(H40), C41(H41), C48(H48), C49(H49), C51(H51), C60(H60),
  C61(H61), C62(H62)
5.d Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C23(H23A,H23B,H23C), C24(H24A,H24B,
 H24C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C35(H35A,H35B,H35C), C36(H36A,
 H36B,H36C), C46(H46A,H46B,H46C), C47(H47A,H47B,H47C), C53(H53A,H53B,H53C),
 C54(H54A,H54B,H54C), C58(H58A,H58B,H58C), C59(H59A,H59B,H59C), C65(H65A,H65B,
 H65C), C66(H66A,H66B,H66C), C2S2(H2SA,H2SB,H2SC), C2S(H2SD,H2SE,H2SF)
;
_olex2_submission_original_sample_id JFigCu128
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn01 Mn 0.73673(2) 0.55559(2) 0.26062(2) 0.02196(10) Uani 1 1 d . U . . .
F4 F 0.53981(16) 0.52054(17) 0.13128(17) 0.0620(10) Uani 0.568(4) 1 d . U . A 1
H4 H 0.600(3) 0.500(3) 0.176(2) 0.013(10) Uiso 0.568(4) 1 d . . . A 1
F2 F 0.6479(6) 0.4850(5) 0.2267(5) 0.0467(19) Uani 0.568(4) 1 d . U . A 1
F1 F 0.8286(7) 0.6278(7) 0.2935(6) 0.072(3) Uani 0.432(4) 1 d . U . A 2
F3 F 0.9346(2) 0.6603(3) 0.3919(2) 0.0663(14) Uani 0.432(4) 1 d . U . A 2
O1 O 0.68097(14) 0.63425(13) 0.11680(11) 0.0644(6) Uani 1 1 d . U . . .
O2 O 0.79155(15) 0.48023(16) 0.40618(11) 0.0775(8) Uani 1 1 d . U . . .
O4 O 0.8790(2) 0.6520(3) 0.3196(3) 0.0746(16) Uani 0.568(4) 1 d . U . A 1
O3 O 0.6021(4) 0.4504(5) 0.2054(5) 0.102(4) Uani 0.432(4) 1 d . U . A 2
N1 N 0.82243(9) 0.42761(10) 0.21221(9) 0.0212(3) Uani 1 1 d . U . . .
N2 N 0.65038(8) 0.68108(9) 0.31106(8) 0.0166(3) Uani 1 1 d . U . . .
C1 C 0.79031(10) 0.47549(12) 0.23043(10) 0.0234(4) Uani 1 1 d . U . . .
C2 C 0.68196(10) 0.63460(11) 0.29118(10) 0.0199(4) Uani 1 1 d . U . . .
C3 C 0.70193(14) 0.60476(15) 0.17106(13) 0.0383(5) Uani 1 1 d . U . . .
C4 C 0.77092(16) 0.50832(16) 0.35073(13) 0.0455(6) Uani 1 1 d . U . . .
C7 C 0.86133(10) 0.37032(11) 0.18945(11) 0.0216(4) Uani 1 1 d . U . . .
C8 C 0.93704(11) 0.35217(12) 0.23427(11) 0.0264(4) Uani 1 1 d . U . . .
C9 C 0.97431(12) 0.29470(14) 0.21015(12) 0.0328(5) Uani 1 1 d . U . . .
H9 H 1.025982 0.281179 0.238891 0.039 Uiso 1 1 calc R . . . .
C10 C 0.93710(12) 0.25706(14) 0.14492(13) 0.0346(5) Uani 1 1 d . U . . .
H10 H 0.963467 0.218140 0.129428 0.042 Uiso 1 1 calc R . . . .
C11 C 0.86157(12) 0.27578(12) 0.10203(12) 0.0285(4) Uani 1 1 d . U . . .
H11 H 0.836745 0.249374 0.057502 0.034 Uiso 1 1 calc R . . . .
C12 C 0.82165(11) 0.33292(11) 0.12350(11) 0.0226(4) Uani 1 1 d . U . . .
C13 C 0.73980(11) 0.35446(12) 0.08049(11) 0.0237(4) Uani 1 1 d . U . . .
C14 C 0.68309(11) 0.31762(13) 0.09742(11) 0.0288(4) Uani 1 1 d . U . . .
C15 C 0.60736(12) 0.34110(16) 0.05895(13) 0.0411(6) Uani 1 1 d . U . . .
H15 H 0.568135 0.316627 0.069177 0.049 Uiso 1 1 calc R . . . .
C16 C 0.58829(14) 0.39893(18) 0.00651(14) 0.0493(7) Uani 1 1 d . U . . .
H16 H 0.536397 0.414424 -0.018675 0.059 Uiso 1 1 calc R . . . .
C17 C 0.64447(15) 0.43450(16) -0.00957(13) 0.0443(6) Uani 1 1 d . U . . .
H17 H 0.630679 0.473965 -0.046218 0.053 Uiso 1 1 calc R . . . .
C18 C 0.72126(13) 0.41338(13) 0.02718(12) 0.0314(5) Uani 1 1 d . U . . .
C19 C 0.78177(16) 0.45174(14) 0.00734(14) 0.0402(6) Uani 1 1 d . U . . .
H19 H 0.832428 0.440482 0.047142 0.048 Uiso 1 1 calc R . . . .
C20 C 0.7824(2) 0.4116(2) -0.05903(18) 0.0653(9) Uani 1 1 d . U . . .
H20A H 0.788729 0.353015 -0.051552 0.098 Uiso 1 1 calc GR . . . .
H20B H 0.824945 0.433297 -0.068542 0.098 Uiso 1 1 calc GR . . . .
H20C H 0.734103 0.422828 -0.099655 0.098 Uiso 1 1 calc GR . . . .
C21 C 0.7740(3) 0.54307(18) -0.0009(2) 0.0782(11) Uani 1 1 d . U . . .
H21A H 0.727625 0.556360 -0.042907 0.117 Uiso 1 1 calc GR . . . .
H21B H 0.818677 0.565234 -0.006394 0.117 Uiso 1 1 calc GR . . . .
H21C H 0.770664 0.566561 0.041438 0.117 Uiso 1 1 calc GR . . . .
C22 C 0.70342(13) 0.25245(14) 0.15346(13) 0.0362(5) Uani 1 1 d . U . . .
H22 H 0.756064 0.264477 0.189693 0.043 Uiso 1 1 calc R . . . .
C23 C 0.70649(17) 0.16997(15) 0.12097(17) 0.0503(7) Uani 1 1 d . U . . .
H23A H 0.655851 0.156622 0.084472 0.075 Uiso 1 1 calc GR . . . .
H23B H 0.722045 0.128485 0.158200 0.075 Uiso 1 1 calc GR . . . .
H23C H 0.743541 0.171948 0.099425 0.075 Uiso 1 1 calc GR . . . .
C24 C 0.65046(17) 0.2497(2) 0.19249(17) 0.0578(8) Uani 1 1 d . U . . .
H24A H 0.647271 0.303787 0.210723 0.087 Uiso 1 1 calc GR . . . .
H24B H 0.670842 0.211466 0.232167 0.087 Uiso 1 1 calc GR . . . .
H24C H 0.599374 0.232246 0.159540 0.087 Uiso 1 1 calc GR . . . .
C25 C 0.97382(11) 0.39201(13) 0.30529(11) 0.0286(4) Uani 1 1 d . U . . .
C26 C 0.96267(12) 0.35763(16) 0.36276(12) 0.0366(5) Uani 1 1 d . U . . .
C27 C 0.91714(14) 0.27977(18) 0.35511(14) 0.0450(6) Uani 1 1 d . U . . .
H27 H 0.905095 0.258154 0.306394 0.054 Uiso 1 1 calc R . . . .
C28 C 0.84109(15) 0.2936(2) 0.36062(18) 0.0578(8) Uani 1 1 d . U . . .
H28A H 0.850565 0.313823 0.408170 0.087 Uiso 1 1 calc GR . . . .
H28B H 0.812891 0.242407 0.352267 0.087 Uiso 1 1 calc GR . . . .
H28C H 0.810946 0.333428 0.324950 0.087 Uiso 1 1 calc GR . . . .
C29 C 0.96273(16) 0.21519(19) 0.40735(19) 0.0594(8) Uani 1 1 d . U . . .
H29A H 1.011501 0.206862 0.403462 0.089 Uiso 1 1 calc GR . . . .
H29B H 0.933757 0.164406 0.396652 0.089 Uiso 1 1 calc GR . . . .
H29C H 0.972444 0.232497 0.455753 0.089 Uiso 1 1 calc GR . . . .
C30 C 0.99507(14) 0.39653(18) 0.42821(14) 0.0457(6) Uani 1 1 d . U . . .
H30 H 0.988555 0.374328 0.467883 0.055 Uiso 1 1 calc R . . . .
C31 C 1.03656(14) 0.46693(19) 0.43628(14) 0.0475(6) Uani 1 1 d . U . . .
H31 H 1.058216 0.492704 0.481374 0.057 Uiso 1 1 calc R . . . .
C32 C 1.04688(13) 0.50028(15) 0.37935(13) 0.0402(5) Uani 1 1 d . U . . .
H32 H 1.075357 0.548951 0.385783 0.048 Uiso 1 1 calc R . . . .
C33 C 1.01619(12) 0.46368(14) 0.31268(12) 0.0321(5) Uani 1 1 d . U . . .
C34 C 1.02714(14) 0.50108(14) 0.24995(13) 0.0387(5) Uani 1 1 d . U . . .
H34 H 1.019809 0.456984 0.214517 0.046 Uiso 1 1 calc R . . . .
C35 C 1.10678(14) 0.53671(19) 0.26926(16) 0.0511(7) Uani 1 1 d . U . . .
H35A H 1.113480 0.584501 0.299402 0.077 Uiso 1 1 calc GR . . . .
H35B H 1.112353 0.552327 0.225760 0.077 Uiso 1 1 calc GR . . . .
H35C H 1.145538 0.496139 0.294985 0.077 Uiso 1 1 calc GR . . . .
C36 C 0.96792(16) 0.5657(2) 0.2136(2) 0.0714(11) Uani 1 1 d . U . . .
H36A H 0.916860 0.541260 0.194437 0.107 Uiso 1 1 calc GR . . . .
H36B H 0.977881 0.589722 0.174751 0.107 Uiso 1 1 calc GR . . . .
H36C H 0.970682 0.607776 0.248037 0.107 Uiso 1 1 calc GR . . . .
C37 C 0.61734(9) 0.73997(10) 0.33867(9) 0.0145(3) Uani 1 1 d . U . . .
C38 C 0.62210(9) 0.72966(10) 0.40789(9) 0.0148(3) Uani 1 1 d . U . . .
C39 C 0.59231(10) 0.79135(11) 0.43506(9) 0.0166(3) Uani 1 1 d . U . . .
H39 H 0.595373 0.786997 0.482098 0.020 Uiso 1 1 calc R . . . .
C40 C 0.55825(10) 0.85900(11) 0.39474(9) 0.0174(4) Uani 1 1 d . U . . .
H40 H 0.538803 0.900684 0.414483 0.021 Uiso 1 1 calc R . . . .
C41 C 0.55244(10) 0.86608(11) 0.32551(9) 0.0178(4) Uani 1 1 d . U . . .
H41 H 0.528045 0.912205 0.298103 0.021 Uiso 1 1 calc R . . . .
C42 C 0.58174(10) 0.80676(11) 0.29571(9) 0.0161(3) Uani 1 1 d . U . . .
C43 C 0.65678(10) 0.65538(11) 0.45069(9) 0.0164(3) Uani 1 1 d . U . . .
C44 C 0.73148(10) 0.65951(11) 0.50462(10) 0.0201(4) Uani 1 1 d . U . . .
C45 C 0.77920(10) 0.73590(12) 0.51721(10) 0.0237(4) Uani 1 1 d . U . . .
H45 H 0.743298 0.783002 0.502531 0.028 Uiso 1 1 calc R . . . .
C46 C 0.82314(12) 0.73509(15) 0.46946(12) 0.0340(5) Uani 1 1 d . U . . .
H46A H 0.857906 0.688578 0.481804 0.051 Uiso 1 1 calc GR . . . .
H46B H 0.852679 0.785231 0.476468 0.051 Uiso 1 1 calc GR . . . .
H46C H 0.786884 0.730938 0.419611 0.051 Uiso 1 1 calc GR . . . .
C47 C 0.83357(12) 0.74842(14) 0.59483(12) 0.0339(5) Uani 1 1 d . U . . .
H47A H 0.804828 0.745512 0.624658 0.051 Uiso 1 1 calc GR . . . .
H47B H 0.857929 0.801659 0.600415 0.051 Uiso 1 1 calc GR . . . .
H47C H 0.872859 0.706140 0.609289 0.051 Uiso 1 1 calc GR . . . .
C48 C 0.76206(11) 0.58999(12) 0.54452(11) 0.0260(4) Uani 1 1 d . U . . .
H48 H 0.812496 0.591394 0.580694 0.031 Uiso 1 1 calc R . . . .
C49 C 0.72039(12) 0.51917(12) 0.53242(11) 0.0294(4) Uani 1 1 d . U . . .
H49 H 0.742229 0.472564 0.560360 0.035 Uiso 1 1 calc R . . . .
C50 C 0.61401(10) 0.58363(11) 0.43788(10) 0.0198(4) Uani 1 1 d . U . . .
C51 C 0.64712(12) 0.51576(12) 0.47989(11) 0.0267(4) Uani 1 1 d . U . . .
H51 H 0.618839 0.466794 0.472162 0.032 Uiso 1 1 calc R . . . .
C52 C 0.53341(11) 0.57688(11) 0.37998(10) 0.0224(4) Uani 1 1 d . U . . .
H52 H 0.518887 0.630740 0.356037 0.027 Uiso 1 1 calc R . . . .
C53 C 0.52950(13) 0.51416(13) 0.32386(11) 0.0314(5) Uani 1 1 d . U . . .
H53A H 0.567429 0.527476 0.304954 0.047 Uiso 1 1 calc GR . . . .
H53B H 0.478295 0.514639 0.285163 0.047 Uiso 1 1 calc GR . . . .
H53C H 0.540273 0.460244 0.345573 0.047 Uiso 1 1 calc GR . . . .
C54 C 0.47476(12) 0.55458(14) 0.41000(12) 0.0323(5) Uani 1 1 d . U . . .
H54A H 0.487089 0.501170 0.432559 0.048 Uiso 1 1 calc GR . . . .
H54B H 0.423537 0.553260 0.371345 0.048 Uiso 1 1 calc GR . . . .
H54C H 0.476157 0.595046 0.445275 0.048 Uiso 1 1 calc GR . . . .
C55 C 0.57481(11) 0.81275(11) 0.22085(10) 0.0192(4) Uani 1 1 d . U . . .
C56 C 0.50591(11) 0.79037(12) 0.16445(10) 0.0239(4) Uani 1 1 d . U . . .
C57 C 0.43840(12) 0.75884(13) 0.17813(11) 0.0300(4) Uani 1 1 d . U . . .
H57 H 0.441150 0.783642 0.223369 0.036 Uiso 1 1 calc R . . . .
C58 C 0.44451(14) 0.66759(15) 0.18818(12) 0.0385(5) Uani 1 1 d . U . . .
H58A H 0.442492 0.641855 0.144620 0.058 Uiso 1 1 calc GR . . . .
H58B H 0.401959 0.647967 0.198644 0.058 Uiso 1 1 calc GR . . . .
H58C H 0.493014 0.654093 0.227762 0.058 Uiso 1 1 calc GR . . . .
C59 C 0.36089(14) 0.78144(17) 0.11894(16) 0.0506(7) Uani 1 1 d . U . . .
H59A H 0.358958 0.840005 0.110728 0.076 Uiso 1 1 calc GR . . . .
H59B H 0.319813 0.765812 0.133143 0.076 Uiso 1 1 calc GR . . . .
H59C H 0.354388 0.752932 0.075150 0.076 Uiso 1 1 calc GR . . . .
C60 C 0.50108(14) 0.79554(13) 0.09548(11) 0.0331(5) Uani 1 1 d . U . . .
H60 H 0.455068 0.780244 0.056833 0.040 Uiso 1 1 calc R . . . .
C61 C 0.56213(15) 0.82256(13) 0.08235(12) 0.0371(5) Uani 1 1 d . U . . .
H61 H 0.557930 0.825321 0.034870 0.045 Uiso 1 1 calc R . . . .
C62 C 0.62903(14) 0.84554(14) 0.13744(12) 0.0354(5) Uani 1 1 d . U . . .
H62 H 0.670407 0.864739 0.127590 0.042 Uiso 1 1 calc R . . . .
C63 C 0.63689(12) 0.84101(12) 0.20775(11) 0.0269(4) Uani 1 1 d . U . . .
C64 C 0.71024(12) 0.86951(16) 0.26702(13) 0.0378(5) Uani 1 1 d . U . . .
H64 H 0.709637 0.851625 0.313131 0.045 Uiso 1 1 calc R . . . .
C65 C 0.78121(16) 0.83315(19) 0.2617(2) 0.0614(8) Uani 1 1 d . U . . .
H65A H 0.775741 0.774173 0.257086 0.092 Uiso 1 1 calc GR . . . .
H65B H 0.826611 0.846634 0.304551 0.092 Uiso 1 1 calc GR . . . .
H65C H 0.786680 0.855372 0.219906 0.092 Uiso 1 1 calc GR . . . .
C66 C 0.71451(16) 0.96161(18) 0.26766(18) 0.0545(7) Uani 1 1 d . U . . .
H66A H 0.714561 0.980657 0.222658 0.082 Uiso 1 1 calc GR . . . .
H66B H 0.761532 0.979325 0.307089 0.082 Uiso 1 1 calc GR . . . .
H66C H 0.670189 0.984098 0.273633 0.082 Uiso 1 1 calc GR . . . .
C5 C 0.8216(5) 0.6183(8) 0.2924(5) 0.038(2) Uani 0.568(4) 1 d . U . A 1
C6 C 0.6506(13) 0.4805(9) 0.2333(11) 0.032(3) Uani 0.432(4) 1 d . U . A 2
O1S O 1.000000 1.000000 0.500000 0.095(2) Uani 0.932(13) 2 d S TU P . .
C1S2 C 1.0097(4) 0.9566(4) 0.4523(3) 0.0666(12) Uani 0.546(4) 1 d . U . B 1
H1SA H 1.055078 0.921753 0.475898 0.080 Uiso 0.546(4) 1 calc R . . B 1
H1SB H 1.020413 0.993048 0.419383 0.080 Uiso 0.546(4) 1 calc R . . B 1
C2S2 C 0.9452(4) 0.9059(4) 0.4115(4) 0.0686(13) Uani 0.546(4) 1 d . U . B 1
H2SA H 0.957129 0.874524 0.376930 0.103 Uiso 0.546(4) 1 calc GR . . B 1
H2SB H 0.900338 0.939924 0.386319 0.103 Uiso 0.546(4) 1 calc GR . . B 1
H2SC H 0.934529 0.868912 0.443432 0.103 Uiso 0.546(4) 1 calc GR . . B 1
C1S C 0.9578(4) 0.9394(5) 0.4645(4) 0.0666(12) Uani 0.454(4) 1 d . U . B 2
H1SC H 0.909860 0.962181 0.428487 0.080 Uiso 0.454(4) 1 calc R . . B 2
H1SD H 0.943845 0.907255 0.497910 0.080 Uiso 0.454(4) 1 calc R . . B 2
C2S C 0.9895(5) 0.8821(5) 0.4271(5) 0.0686(13) Uani 0.454(4) 1 d . U . B 2
H2SD H 0.949251 0.844849 0.397612 0.103 Uiso 0.454(4) 1 calc GR . . B 2
H2SE H 1.031645 0.851183 0.462214 0.103 Uiso 0.454(4) 1 calc GR . . B 2
H2SF H 1.008408 0.912826 0.396838 0.103 Uiso 0.454(4) 1 calc GR . . B 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn -0.5299 2.8052 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
C1 Mn01 F2 88.7(2) . .
C1 Mn01 F1 90.4(3) . .
C1 Mn01 C2 179.06(8) . .
C1 Mn01 C6 88.3(6) . .
C2 Mn01 F2 90.5(2) . .
C2 Mn01 F1 90.4(3) . .
C2 Mn01 C6 90.9(6) . .
C3 Mn01 F2 89.9(3) . .
C3 Mn01 F1 89.2(4) . .
C3 Mn01 C1 90.08(9) . .
C3 Mn01 C2 90.37(9) . .
C3 Mn01 C6 94.2(6) . .
C4 Mn01 F2 90.4(3) . .
C4 Mn01 F1 90.5(4) . .
C4 Mn01 C1 91.00(9) . .
C4 Mn01 C2 88.55(9) . .
C4 Mn01 C3 178.88(10) . .
C4 Mn01 C6 86.2(6) . .
C5 Mn01 F2 178.0(4) . .
C5 Mn01 C1 89.5(4) . .
C5 Mn01 C2 91.3(4) . .
C5 Mn01 C3 90.8(4) . .
C5 Mn01 C4 88.9(4) . .
C6 Mn01 F1 176.4(6) . .
Mn01 F2 H4 118(3) . .
C1 N1 C7 179.2(2) . .
C2 N2 C37 175.69(18) . .
N1 C1 Mn01 179.84(19) . .
N2 C2 Mn01 178.33(17) . .
O1 C3 Mn01 179.7(2) . .
O2 C4 Mn01 179.1(2) . .
N1 C7 C12 118.11(16) . .
C8 C7 N1 118.35(17) . .
C8 C7 C12 123.52(17) . .
C7 C8 C25 120.03(17) . .
C9 C8 C7 117.03(19) . .
C9 C8 C25 122.91(18) . .
C8 C9 H9 119.5 . .
C10 C9 C8 121.01(19) . .
C10 C9 H9 119.5 . .
C9 C10 H10 119.7 . .
C9 C10 C11 120.52(19) . .
C11 C10 H10 119.7 . .
C10 C11 H11 119.6 . .
C10 C11 C12 120.8(2) . .
C12 C11 H11 119.6 . .
C7 C12 C13 119.50(16) . .
C11 C12 C7 117.07(18) . .
C11 C12 C13 123.43(18) . .
C14 C13 C12 118.63(18) . .
C18 C13 C12 119.92(18) . .
C18 C13 C14 121.36(19) . .
C13 C14 C22 120.91(18) . .
C15 C14 C13 117.9(2) . .
C15 C14 C22 121.1(2) . .
C14 C15 H15 119.3 . .
C16 C15 C14 121.4(2) . .
C16 C15 H15 119.3 . .
C15 C16 H16 120.0 . .
C15 C16 C17 120.1(2) . .
C17 C16 H16 120.0 . .
C16 C17 H17 119.5 . .
C16 C17 C18 121.1(2) . .
C18 C17 H17 119.5 . .
C13 C18 C19 121.6(2) . .
C17 C18 C13 118.2(2) . .
C17 C18 C19 120.1(2) . .
C18 C19 H19 107.1 . .
C18 C19 C20 110.4(2) . .
C18 C19 C21 113.2(3) . .
C20 C19 H19 107.1 . .
C21 C19 H19 107.1 . .
C21 C19 C20 111.6(3) . .
C19 C20 H20A 109.5 . .
C19 C20 H20B 109.5 . .
C19 C20 H20C 109.5 . .
H20A C20 H20B 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
C19 C21 H21A 109.5 . .
C19 C21 H21B 109.5 . .
C19 C21 H21C 109.5 . .
H21A C21 H21B 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
C14 C22 H22 107.2 . .
C14 C22 C23 110.1(2) . .
C14 C22 C24 113.8(2) . .
C23 C22 H22 107.2 . .
C23 C22 C24 110.9(2) . .
C24 C22 H22 107.2 . .
C22 C23 H23A 109.5 . .
C22 C23 H23B 109.5 . .
C22 C23 H23C 109.5 . .
H23A C23 H23B 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
C22 C24 H24A 109.5 . .
C22 C24 H24B 109.5 . .
C22 C24 H24C 109.5 . .
H24A C24 H24B 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
C26 C25 C8 118.3(2) . .
C26 C25 C33 121.8(2) . .
C33 C25 C8 119.79(19) . .
C25 C26 C27 122.0(2) . .
C30 C26 C25 118.0(2) . .
C30 C26 C27 120.0(2) . .
C26 C27 H27 107.0 . .
C28 C27 C26 113.0(2) . .
C28 C27 H27 107.0 . .
C29 C27 C26 112.4(2) . .
C29 C27 H27 107.0 . .
C29 C27 C28 110.1(2) . .
C27 C28 H28A 109.5 . .
C27 C28 H28B 109.5 . .
C27 C28 H28C 109.5 . .
H28A C28 H28B 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
C27 C29 H29A 109.5 . .
C27 C29 H29B 109.5 . .
C27 C29 H29C 109.5 . .
H29A C29 H29B 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
C26 C30 H30 119.6 . .
C31 C30 C26 120.9(2) . .
C31 C30 H30 119.6 . .
C30 C31 H31 119.7 . .
C30 C31 C32 120.6(2) . .
C32 C31 H31 119.7 . .
C31 C32 H32 119.5 . .
C31 C32 C33 121.1(2) . .
C33 C32 H32 119.5 . .
C25 C33 C34 121.5(2) . .
C32 C33 C25 117.6(2) . .
C32 C33 C34 120.8(2) . .
C33 C34 H34 107.3 . .
C33 C34 C35 113.8(2) . .
C35 C34 H34 107.3 . .
C36 C34 C33 111.8(2) . .
C36 C34 H34 107.3 . .
C36 C34 C35 108.9(2) . .
C34 C35 H35A 109.5 . .
C34 C35 H35B 109.5 . .
C34 C35 H35C 109.5 . .
H35A C35 H35B 109.5 . .
H35A C35 H35C 109.5 . .
H35B C35 H35C 109.5 . .
C34 C36 H36A 109.5 . .
C34 C36 H36B 109.5 . .
C34 C36 H36C 109.5 . .
H36A C36 H36B 109.5 . .
H36A C36 H36C 109.5 . .
H36B C36 H36C 109.5 . .
N2 C37 C38 118.44(15) . .
N2 C37 C42 118.20(15) . .
C38 C37 C42 123.35(15) . .
C37 C38 C43 121.82(15) . .
C39 C38 C37 116.97(16) . .
C39 C38 C43 121.21(15) . .
C38 C39 H39 119.4 . .
C40 C39 C38 121.22(16) . .
C40 C39 H39 119.4 . .
C39 C40 H40 119.9 . .
C39 C40 C41 120.26(16) . .
C41 C40 H40 119.9 . .
C40 C41 H41 119.4 . .
C40 C41 C42 121.11(16) . .
C42 C41 H41 119.4 . .
C37 C42 C55 121.16(15) . .
C41 C42 C37 117.03(16) . .
C41 C42 C55 121.80(16) . .
C44 C43 C38 119.19(16) . .
C50 C43 C38 119.72(15) . .
C50 C43 C44 121.06(16) . .
C43 C44 C45 121.45(16) . .
C48 C44 C43 118.15(17) . .
C48 C44 C45 120.33(17) . .
C44 C45 H45 107.6 . .
C44 C45 C46 109.48(17) . .
C44 C45 C47 113.44(17) . .
C46 C45 H45 107.6 . .
C47 C45 H45 107.6 . .
C47 C45 C46 110.81(17) . .
C45 C46 H46A 109.5 . .
C45 C46 H46B 109.5 . .
C45 C46 H46C 109.5 . .
H46A C46 H46B 109.5 . .
H46A C46 H46C 109.5 . .
H46B C46 H46C 109.5 . .
C45 C47 H47A 109.5 . .
C45 C47 H47B 109.5 . .
C45 C47 H47C 109.5 . .
H47A C47 H47B 109.5 . .
H47A C47 H47C 109.5 . .
H47B C47 H47C 109.5 . .
C44 C48 H48 119.4 . .
C49 C48 C44 121.21(18) . .
C49 C48 H48 119.4 . .
C48 C49 H49 119.9 . .
C48 C49 C51 120.30(18) . .
C51 C49 H49 119.9 . .
C43 C50 C52 122.49(16) . .
C51 C50 C43 118.50(17) . .
C51 C50 C52 119.01(17) . .
C49 C51 C50 120.76(19) . .
C49 C51 H51 119.6 . .
C50 C51 H51 119.6 . .
C50 C52 H52 108.1 . .
C50 C52 C53 111.26(16) . .
C50 C52 C54 112.19(16) . .
C53 C52 H52 108.1 . .
C53 C52 C54 108.94(16) . .
C54 C52 H52 108.1 . .
C52 C53 H53A 109.5 . .
C52 C53 H53B 109.5 . .
C52 C53 H53C 109.5 . .
H53A C53 H53B 109.5 . .
H53A C53 H53C 109.5 . .
H53B C53 H53C 109.5 . .
C52 C54 H54A 109.5 . .
C52 C54 H54B 109.5 . .
C52 C54 H54C 109.5 . .
H54A C54 H54B 109.5 . .
H54A C54 H54C 109.5 . .
H54B C54 H54C 109.5 . .
C56 C55 C42 119.53(16) . .
C63 C55 C42 119.67(17) . .
C63 C55 C56 120.80(17) . .
C55 C56 C57 121.21(17) . .
C60 C56 C55 118.52(19) . .
C60 C56 C57 120.24(19) . .
C56 C57 H57 107.9 . .
C56 C57 C59 112.90(19) . .
C58 C57 C56 109.88(18) . .
C58 C57 H57 107.9 . .
C58 C57 C59 110.20(19) . .
C59 C57 H57 107.9 . .
C57 C58 H58A 109.5 . .
C57 C58 H58B 109.5 . .
C57 C58 H58C 109.5 . .
H58A C58 H58B 109.5 . .
H58A C58 H58C 109.5 . .
H58B C58 H58C 109.5 . .
C57 C59 H59A 109.5 . .
C57 C59 H59B 109.5 . .
C57 C59 H59C 109.5 . .
H59A C59 H59B 109.5 . .
H59A C59 H59C 109.5 . .
H59B C59 H59C 109.5 . .
C56 C60 H60 119.5 . .
C61 C60 C56 120.9(2) . .
C61 C60 H60 119.5 . .
C60 C61 H61 119.8 . .
C62 C61 C60 120.50(19) . .
C62 C61 H61 119.8 . .
C61 C62 H62 119.6 . .
C61 C62 C63 120.8(2) . .
C63 C62 H62 119.6 . .
C55 C63 C64 121.97(18) . .
C62 C63 C55 118.5(2) . .
C62 C63 C64 119.50(19) . .
C63 C64 H64 108.0 . .
C63 C64 C65 112.3(2) . .
C63 C64 C66 110.3(2) . .
C65 C64 H64 108.0 . .
C66 C64 H64 108.0 . .
C66 C64 C65 110.2(2) . .
C64 C65 H65A 109.5 . .
C64 C65 H65B 109.5 . .
C64 C65 H65C 109.5 . .
H65A C65 H65B 109.5 . .
H65A C65 H65C 109.5 . .
H65B C65 H65C 109.5 . .
C64 C66 H66A 109.5 . .
C64 C66 H66B 109.5 . .
C64 C66 H66C 109.5 . .
H66A C66 H66B 109.5 . .
H66A C66 H66C 109.5 . .
H66B C66 H66C 109.5 . .
O4 C5 Mn01 171.7(10) . .
O3 C6 Mn01 162.8(16) . .
C1S2 O1S C1S2 180.0(5) . 3_776
C1S2 O1S C1S 127.2(4) . 3_776
C1S2 O1S C1S 52.8(4) 3_776 3_776
C1S O1S C1S 180.0(7) 3_776 .
O1S C1S2 H1SA 108.7 . .
O1S C1S2 H1SB 108.7 . .
O1S C1S2 C2S2 114.3(5) . .
H1SA C1S2 H1SB 107.6 . .
C2S2 C1S2 H1SA 108.7 . .
C2S2 C1S2 H1SB 108.7 . .
C1S2 C2S2 H2SA 109.5 . .
C1S2 C2S2 H2SB 109.5 . .
C1S2 C2S2 H2SC 109.5 . .
H2SA C2S2 H2SB 109.5 . .
H2SA C2S2 H2SC 109.5 . .
H2SB C2S2 H2SC 109.5 . .
O1S C1S H1SC 107.6 . .
O1S C1S H1SD 107.6 . .
O1S C1S C2S 119.0(6) . .
H1SC C1S H1SD 107.0 . .
C2S C1S H1SC 107.6 . .
C2S C1S H1SD 107.6 . .
C1S C2S H2SD 109.5 . .
C1S C2S H2SE 109.5 . .
C1S C2S H2SF 109.5 . .
H2SD C2S H2SE 109.5 . .
H2SD C2S H2SF 109.5 . .
H2SE C2S H2SF 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn01 F2 1.943(11) .
Mn01 F1 2.002(12) .
Mn01 C1 1.927(2) .
Mn01 C2 1.9343(19) .
Mn01 C3 1.873(2) .
Mn01 C4 1.870(3) .
Mn01 C5 1.811(12) .
Mn01 C6 1.955(19) .
F4 H4 1.20(5) .
F2 H4 1.10(5) .
O1 C3 1.133(3) .
O2 C4 1.144(3) .
O4 C5 1.153(13) .
O3 C6 1.00(3) .
N1 C1 1.155(3) .
N1 C7 1.399(2) .
N2 C2 1.152(2) .
N2 C37 1.402(2) .
C7 C8 1.398(3) .
C7 C12 1.402(3) .
C8 C9 1.396(3) .
C8 C25 1.494(3) .
C9 H9 0.9500 .
C9 C10 1.386(3) .
C10 H10 0.9500 .
C10 C11 1.389(3) .
C11 H11 0.9500 .
C11 C12 1.396(3) .
C12 C13 1.496(3) .
C13 C14 1.408(3) .
C13 C18 1.401(3) .
C14 C15 1.395(3) .
C14 C22 1.509(3) .
C15 H15 0.9500 .
C15 C16 1.375(4) .
C16 H16 0.9500 .
C16 C17 1.381(4) .
C17 H17 0.9500 .
C17 C18 1.397(3) .
C18 C19 1.517(3) .
C19 H19 1.0000 .
C19 C20 1.525(4) .
C19 C21 1.518(4) .
C20 H20A 0.9800 .
C20 H20B 0.9800 .
C20 H20C 0.9800 .
C21 H21A 0.9800 .
C21 H21B 0.9800 .
C21 H21C 0.9800 .
C22 H22 1.0000 .
C22 C23 1.530(3) .
C22 C24 1.532(3) .
C23 H23A 0.9800 .
C23 H23B 0.9800 .
C23 H23C 0.9800 .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C24 H24C 0.9800 .
C25 C26 1.407(3) .
C25 C33 1.408(3) .
C26 C27 1.526(4) .
C26 C30 1.391(4) .
C27 H27 1.0000 .
C27 C28 1.525(3) .
C27 C29 1.514(4) .
C28 H28A 0.9800 .
C28 H28B 0.9800 .
C28 H28C 0.9800 .
C29 H29A 0.9800 .
C29 H29B 0.9800 .
C29 H29C 0.9800 .
C30 H30 0.9500 .
C30 C31 1.380(4) .
C31 H31 0.9500 .
C31 C32 1.382(4) .
C32 H32 0.9500 .
C32 C33 1.393(3) .
C33 C34 1.523(3) .
C34 H34 1.0000 .
C34 C35 1.529(4) .
C34 C36 1.514(4) .
C35 H35A 0.9800 .
C35 H35B 0.9800 .
C35 H35C 0.9800 .
C36 H36A 0.9800 .
C36 H36B 0.9800 .
C36 H36C 0.9800 .
C37 C38 1.403(2) .
C37 C42 1.405(2) .
C38 C39 1.392(2) .
C38 C43 1.499(2) .
C39 H39 0.9500 .
C39 C40 1.387(3) .
C40 H40 0.9500 .
C40 C41 1.390(3) .
C41 H41 0.9500 .
C41 C42 1.391(2) .
C42 C55 1.497(2) .
C43 C44 1.411(3) .
C43 C50 1.403(3) .
C44 C45 1.517(3) .
C44 C48 1.394(3) .
C45 H45 1.0000 .
C45 C46 1.535(3) .
C45 C47 1.526(3) .
C46 H46A 0.9800 .
C46 H46B 0.9800 .
C46 H46C 0.9800 .
C47 H47A 0.9800 .
C47 H47B 0.9800 .
C47 H47C 0.9800 .
C48 H48 0.9500 .
C48 C49 1.380(3) .
C49 H49 0.9500 .
C49 C51 1.381(3) .
C50 C51 1.400(3) .
C50 C52 1.522(3) .
C51 H51 0.9500 .
C52 H52 1.0000 .
C52 C53 1.532(3) .
C52 C54 1.533(3) .
C53 H53A 0.9800 .
C53 H53B 0.9800 .
C53 H53C 0.9800 .
C54 H54A 0.9800 .
C54 H54B 0.9800 .
C54 H54C 0.9800 .
C55 C56 1.407(3) .
C55 C63 1.403(3) .
C56 C57 1.524(3) .
C56 C60 1.389(3) .
C57 H57 1.0000 .
C57 C58 1.519(3) .
C57 C59 1.535(3) .
C58 H58A 0.9800 .
C58 H58B 0.9800 .
C58 H58C 0.9800 .
C59 H59A 0.9800 .
C59 H59B 0.9800 .
C59 H59C 0.9800 .
C60 H60 0.9500 .
C60 C61 1.379(4) .
C61 H61 0.9500 .
C61 C62 1.374(4) .
C62 H62 0.9500 .
C62 C63 1.397(3) .
C63 C64 1.513(3) .
C64 H64 1.0000 .
C64 C65 1.532(3) .
C64 C66 1.523(4) .
C65 H65A 0.9800 .
C65 H65B 0.9800 .
C65 H65C 0.9800 .
C66 H66A 0.9800 .
C66 H66B 0.9800 .
C66 H66C 0.9800 .
O1S C1S2 1.289(7) .
O1S C1S2 1.289(7) 3_776
O1S C1S 1.307(8) 3_776
O1S C1S 1.307(8) .
C1S2 H1SA 0.9900 .
C1S2 H1SB 0.9900 .
C1S2 C2S2 1.444(9) .
C2S2 H2SA 0.9800 .
C2S2 H2SB 0.9800 .
C2S2 H2SC 0.9800 .
C1S H1SC 0.9900 .
C1S H1SD 0.9900 .
C1S C2S 1.497(11) .
C2S H2SD 0.9800 .
C2S H2SE 0.9800 .
C2S H2SF 0.9800 .
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
N1 C7 C8 C9 179.90(18)
N1 C7 C8 C25 1.6(3)
N1 C7 C12 C11 -179.79(17)
N1 C7 C12 C13 -0.7(3)
N2 C37 C38 C39 176.67(15)
N2 C37 C38 C43 -4.0(2)
N2 C37 C42 C41 -177.20(15)
N2 C37 C42 C55 3.7(2)
C7 C8 C9 C10 -0.7(3)
C7 C8 C25 C26 84.9(2)
C7 C8 C25 C33 -93.0(2)
C7 C12 C13 C14 -81.1(2)
C7 C12 C13 C18 95.5(2)
C8 C7 C12 C11 -1.2(3)
C8 C7 C12 C13 177.88(18)
C8 C9 C10 C11 -0.1(4)
C8 C25 C26 C27 2.4(3)
C8 C25 C26 C30 -177.98(19)
C8 C25 C33 C32 177.54(18)
C8 C25 C33 C34 -1.4(3)
C9 C8 C25 C26 -93.4(2)
C9 C8 C25 C33 88.7(3)
C9 C10 C11 C12 0.2(3)
C10 C11 C12 C7 0.4(3)
C10 C11 C12 C13 -178.6(2)
C11 C12 C13 C14 97.9(2)
C11 C12 C13 C18 -85.4(2)
C12 C7 C8 C9 1.3(3)
C12 C7 C8 C25 -177.01(19)
C12 C13 C14 C15 177.14(18)
C12 C13 C14 C22 -5.2(3)
C12 C13 C18 C17 -177.08(19)
C12 C13 C18 C19 5.1(3)
C13 C14 C15 C16 -0.6(3)
C13 C14 C22 C23 -84.9(2)
C13 C14 C22 C24 150.0(2)
C13 C18 C19 C20 99.2(3)
C13 C18 C19 C21 -134.9(3)
C14 C13 C18 C17 -0.5(3)
C14 C13 C18 C19 -178.38(19)
C14 C15 C16 C17 0.7(4)
C15 C14 C22 C23 92.7(2)
C15 C14 C22 C24 -32.5(3)
C15 C16 C17 C18 -0.7(4)
C16 C17 C18 C13 0.6(3)
C16 C17 C18 C19 178.5(2)
C17 C18 C19 C20 -78.6(3)
C17 C18 C19 C21 47.2(3)
C18 C13 C14 C15 0.5(3)
C18 C13 C14 C22 178.18(19)
C22 C14 C15 C16 -178.2(2)
C25 C8 C9 C10 177.6(2)
C25 C26 C27 C28 -110.6(3)
C25 C26 C27 C29 124.1(3)
C25 C26 C30 C31 0.3(3)
C25 C33 C34 C35 -141.5(2)
C25 C33 C34 C36 94.5(3)
C26 C25 C33 C32 -0.3(3)
C26 C25 C33 C34 -179.22(19)
C26 C30 C31 C32 -0.1(4)
C27 C26 C30 C31 179.9(2)
C30 C26 C27 C28 69.9(3)
C30 C26 C27 C29 -55.5(3)
C30 C31 C32 C33 -0.4(4)
C31 C32 C33 C25 0.5(3)
C31 C32 C33 C34 179.5(2)
C32 C33 C34 C35 39.6(3)
C32 C33 C34 C36 -84.4(3)
C33 C25 C26 C27 -179.70(19)
C33 C25 C26 C30 -0.1(3)
C37 C38 C39 C40 1.2(2)
C37 C38 C43 C44 102.6(2)
C37 C38 C43 C50 -79.0(2)
C37 C42 C55 C56 98.5(2)
C37 C42 C55 C63 -81.8(2)
C38 C37 C42 C41 2.2(3)
C38 C37 C42 C55 -176.91(16)
C38 C39 C40 C41 0.7(3)
C38 C43 C44 C45 -3.8(2)
C38 C43 C44 C48 178.95(16)
C38 C43 C50 C51 -178.37(16)
C38 C43 C50 C52 1.9(3)
C39 C38 C43 C44 -78.1(2)
C39 C38 C43 C50 100.3(2)
C39 C40 C41 C42 -1.3(3)
C40 C41 C42 C37 -0.1(3)
C40 C41 C42 C55 178.95(16)
C41 C42 C55 C56 -80.5(2)
C41 C42 C55 C63 99.1(2)
C42 C37 C38 C39 -2.7(2)
C42 C37 C38 C43 176.61(16)
C42 C55 C56 C57 -0.9(3)
C42 C55 C56 C60 -179.28(17)
C42 C55 C63 C62 179.64(17)
C42 C55 C63 C64 -2.8(3)
C43 C38 C39 C40 -178.12(16)
C43 C44 C45 C46 -87.6(2)
C43 C44 C45 C47 148.06(18)
C43 C44 C48 C49 -0.7(3)
C43 C50 C51 C49 -0.4(3)
C43 C50 C52 C53 117.51(19)
C43 C50 C52 C54 -120.16(19)
C44 C43 C50 C51 0.0(3)
C44 C43 C50 C52 -179.75(16)
C44 C48 C49 C51 0.3(3)
C45 C44 C48 C49 -178.02(18)
C48 C44 C45 C46 89.6(2)
C48 C44 C45 C47 -34.8(3)
C48 C49 C51 C50 0.3(3)
C50 C43 C44 C45 177.85(17)
C50 C43 C44 C48 0.6(3)
C51 C50 C52 C53 -62.2(2)
C51 C50 C52 C54 60.1(2)
C52 C50 C51 C49 179.29(18)
C55 C56 C57 C58 -88.4(2)
C55 C56 C57 C59 148.1(2)
C55 C56 C60 C61 -0.5(3)
C55 C63 C64 C65 132.5(2)
C55 C63 C64 C66 -104.1(2)
C56 C55 C63 C62 -0.7(3)
C56 C55 C63 C64 176.84(19)
C56 C60 C61 C62 -0.5(3)
C57 C56 C60 C61 -178.84(19)
C60 C56 C57 C58 89.9(2)
C60 C56 C57 C59 -33.6(3)
C60 C61 C62 C63 0.8(3)
C61 C62 C63 C55 -0.3(3)
C61 C62 C63 C64 -177.9(2)
C62 C63 C64 C65 -49.9(3)
C62 C63 C64 C66 73.4(3)
C63 C55 C56 C57 179.41(18)
C63 C55 C56 C60 1.1(3)
