#------------------------------------------------------------------------------
#$Date: 2020-02-04 22:36:39 +0200 (Tue, 04 Feb 2020) $
#$Revision: 247728 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/19/7701980.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_7701980
loop_
_publ_author_name
'Kobylarczyk, Jedrzej'
'Liberka, Michal'
'Konieczny, Piotr'
'Baran, Stanisław'
'Kubicki, Maciej'
'Korzeniak, Tomasz'
'Podgajny, Robert'
_publ_section_title
;
 Bulky ligands shape the separation between the large spin carriers to
 condition field-induced slow magnetic relaxation.
;
_journal_issue                   2
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              300
_journal_page_last               311
_journal_paper_doi               10.1039/c9dt03903a
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C200 H216 Mn9 N64 O8 W6, 13(C O), C6 H14 O'
_chemical_formula_sum            'C219 H230 Mn9 N64 O22 W6'
_chemical_formula_weight         5708.22
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2019-03-27
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-06-17 deposited with the CCDC.	2019-11-18 downloaded from the CCDC.
;
_cell_angle_alpha                93.7930(10)
_cell_angle_beta                 98.1180(10)
_cell_angle_gamma                96.5350(10)
_cell_formula_units_Z            1
_cell_length_a                   20.2710(13)
_cell_length_b                   20.3406(13)
_cell_length_c                   20.3665(13)
_cell_measurement_reflns_used    9934
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.26
_cell_measurement_theta_min      2.66
_cell_volume                     8230.5(9)
_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)'
_diffrn_ambient_temperature      100.0
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0694
_diffrn_reflns_av_unetI/netI     0.0646
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            97439
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         2.295
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.471
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5528
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0832 before and 0.0541 after correction. The Ratio of minimum to maximum transmission is 0.7418. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            'dark brown'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.152
_exptl_crystal_description       block
_exptl_crystal_F_000             2837
_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.09
_refine_diff_density_max         2.249
_refine_diff_density_min         -1.148
_refine_diff_density_rms         0.147
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1654
_refine_ls_number_reflns         29042
_refine_ls_number_restraints     148
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0844
_refine_ls_R_factor_gt           0.0501
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0684P)²+38.9965P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1242
_refine_ls_wR_factor_ref         0.1433
_reflns_Friedel_coverage         0.000
_reflns_number_gt                20733
_reflns_number_total             29042
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9dt03903a2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7701980--7701982.cif.'
_cod_database_code               7701980
_shelx_shelxl_version_number     2018/3
_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.
;
_shelx_estimated_absorpt_t_max   0.808
_shelx_estimated_absorpt_t_min   0.577
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C1S-O1S
 1.4 with sigma of 0.02
 C12S-C14S
 1.48 with sigma of 0.01
 C12S-C13S
 1.48 with sigma of 0.01
 C12S-O12S
 1.4 with sigma of 0.01
 O12S-C15S
 1.48 with sigma of 0.01
 C15S-C16S
 1.48 with sigma of 0.01
 C15S-O12S
 1.4 with sigma of 0.01
 C7S-O7S
 1.4 with sigma of 0.02
 O8S-C8S
 1.4 with sigma of 0.02
 C5S-O5S
 1.4 with sigma of 0.02
 O11S-H41A
 2.5 with sigma of 0.02
 C105_$1-C103_$1
 1.5 with sigma of 0.02
 C15S-C17S
 1.48 with sigma of 0.02
 C17S-C15S
 1.48 with sigma of 0.01
 C4S-O4S
 1.4 with sigma of 0.02
 H1MC-H10E_$1
 -2 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C44B \\sim C43B: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08
C43B \\sim C46B: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08
C43B \\sim C45B: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08
C12S \\sim C14S: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08
C14S \\sim C12S: within 1.7A with sigma of 0.01 and sigma for terminal atoms of
0.02
C52 \\sim C55B: within 1.7A with sigma of 0.02 and sigma for terminal atoms of
0.04
C55B \\sim C53B \\sim C54B \\sim C52: within 1.7A with sigma of 0.01 and sigma
for terminal atoms of 0.02
C105 \\sim C106 \\sim C103 \\sim C104: within 1.7A with sigma of 0.01 and sigma
for terminal atoms of 0.02
C45A \\sim C43A: within 1.7A with sigma of 0.01 and sigma for terminal atoms of
0.02
C17S \\sim C15S: within 1.7A with sigma of 0.01 and sigma for terminal atoms of
0.02
C1MA \\sim O1MA: within 1.7A with sigma of 0.02 and sigma for terminal atoms of
0.04
Uanis(C41B) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.2
Uanis(C55B) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.2
Uanis(C43B) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.2
Uanis(C14S) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.2
Uanis(C12S) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.2
Uanis(C103) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.2
Uanis(N40A) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.2
Uanis(C40B) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.2
Uanis(C1MA) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.2
4. Others
 Fixed Sof: N40B(0.5) N40A(0.5) O12S(0.5) C40B(0.5) H40B(0.5) C43A(0.5)
 C57B(0.5) H57B(0.5) C40A(0.5) H40A(0.5) C47A(0.5) H47A(0.5) C57A(0.5)
 H57A(0.5) C49B(0.5) C11S(0.5) C47B(0.5) H47B(0.5) C55A(0.6) H55A(0.6)
 H55B(0.6) H55C(0.6) C49A(0.5) C48B(0.5) C50A(0.5) H50A(0.5) C42A(0.5)
 C56B(0.5) H56B(0.5) C48A(0.5) C50B(0.5) H50B(0.5) C54A(0.6) H54A(0.6)
 H54B(0.6) H54C(0.6) C41A(0.5) H41A(0.5) C44A(0.5) H44A(0.5) H44B(0.5)
 H44C(0.5) C46A(0.5) H46A(0.5) H46B(0.5) H46C(0.5) C53A(0.6) H53A(0.6)
 H53B(0.6) H53C(0.6) C42B(0.5) C41B(0.5) H41B(0.5) C45A(0.5) H45A(0.5)
 H45B(0.5) H45C(0.5) C43B(0.5) C46B(0.5) H46D(0.5) H46E(0.5) H46F(0.5)
 C44B(0.5) H44D(0.5) H44E(0.5) H44F(0.5) C45B(0.5) H45D(0.5) H45E(0.5)
 H45F(0.5) C56A(0.5) H56A(0.5) O1MB(0.5) C1MB(0.5) H1MA(0.5) H1MB(0.5)
 H1MC(0.5) O1MA(0.5) O11S(0.5) C12S(0.5) H12S(0.5) C13S(0.5) H13A(0.5)
 H13B(0.5) H13C(0.5) C14S(0.5) H14A(0.5) H14B(0.5) H14C(0.5) C16S(0.5)
 H16A(0.5) H16B(0.5) H16C(0.5) C17S(0.5) H17A(0.5) H17B(0.5) H17C(0.5)
 C15S(0.5) H15S(0.5) C54B(0.4) H54D(0.4) H54E(0.4) H54F(0.4) C53B(0.4)
 H53D(0.4) H53E(0.4) H53F(0.4) C55B(0.4) H55D(0.4) H55E(0.4) H55F(0.4) O7S(0.5)
 O8S(0.5) C7S(0.5) C8S(0.5) O3S(0.25) C3S(0.25) O2S(0.25) C2S(0.25) O1S(0.25)
 C1S(0.25) O4S(0.25) C4S(0.25) C1MA(0.5) H1MD(0.5) H1ME(0.5) H1MF(0.5)
5.a Ternary CH refined with riding coordinates:
 C12S(H12S), C15S(H15S)
5.b Me refined with riding coordinates:
 C17S(H17A,H17B,H17C)
5.c Aromatic/amide H refined with riding coordinates:
 C117(H117), C100(H100), C80(H80), C77(H77), C110(H110), C60(H60), C67(H67),
 C97(H97), C87(H87), C116(H116), C76(H76), C61(H61), C70(H70), C90(H90),
 C96(H96), C81(H81), C107(H107), C101(H101), C40B(H40B), C57B(H57B), C40A(H40A),
  C47A(H47A), C57A(H57A), C47B(H47B), C50A(H50A), C56B(H56B), C50B(H50B),
 C41A(H41A), C41B(H41B), C56A(H56A)
5.d Idealised Me refined as rotating group:
 C3M(H3MA,H3MB,H3MC), C4M(H4MA,H4MB,H4MC), C65(H65A,H65B,H65C), C86(H86A,H86B,
 H86C), C66(H66A,H66B,H66C), C85(H85A,H85B,H85C), C2M(H2MA,H2MB,H2MC),
 C113(H11A,H11B,H11C), C64(H64A,H64B,H64C), C114(H11D,H11E,H11F), C73(H73A,H73B,
 H73C), C115(H11G,H11H,H11I), C94(H94A,H94B,H94C), C106(H10A,H10B,H10C),
 C84(H84A,H84B,H84C), C74(H74A,H74B,H74C), C75(H75A,H75B,H75C), C93(H93A,H93B,
 H93C), C105(H10D,H10E,H10F), C55A(H55A,H55B,H55C), C95(H95A,H95B,H95C),
 C54A(H54A,H54B,H54C), C104(H10G,H10H,H10I), C44A(H44A,H44B,H44C), C46A(H46A,
 H46B,H46C), C53A(H53A,H53B,H53C), C45A(H45A,H45B,H45C), C46B(H46D,H46E,H46F),
 C44B(H44D,H44E,H44F), C45B(H45D,H45E,H45F), C1MB(H1MA,H1MB,H1MC), C13S(H13A,
 H13B,H13C), C14S(H14A,H14B,H14C), C16S(H16A,H16B,H16C), C54B(H54D,H54E,H54F),
 C53B(H53D,H53E,H53F), C55B(H55D,H55E,H55F), C1MA(H1MD,H1ME,H1MF)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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
W2 W 0.37613(2) 0.54765(2) 0.25457(2) 0.02277(8) Uani 1 1 d . . . . .
W1 W 0.46909(2) 0.74219(2) 0.61748(2) 0.02478(8) Uani 1 1 d . . . . .
W3 W 0.25292(2) 0.38108(2) 0.53293(2) 0.02394(8) Uani 1 1 d . . . . .
Mn1 Mn 0.500000 0.500000 0.500000 0.0169(3) Uani 1 2 d S T P . .
Mn3 Mn 0.54821(6) 0.76222(5) 0.37208(5) 0.0259(2) Uani 1 1 d . . . . .
Mn5 Mn 0.37724(6) 0.53683(6) 0.75344(5) 0.0264(3) Uani 1 1 d . . . . .
Mn2 Mn 0.72039(6) 0.70273(6) 0.71347(5) 0.0280(3) Uani 1 1 d . . . . .
Mn4 Mn 0.24288(6) 0.63339(6) 0.45225(6) 0.0264(2) Uani 1 1 d . . . . .
N31 N 0.3986(3) 0.4594(3) 0.5129(3) 0.0224(13) Uani 1 1 d . . . . .
N11 N 0.4889(3) 0.6013(3) 0.5380(3) 0.0235(13) Uani 1 1 d . . . . .
N21 N 0.4562(3) 0.5142(3) 0.3982(3) 0.0223(13) Uani 1 1 d . . . . .
O4M O 0.2850(3) 0.5884(3) 0.7412(3) 0.0406(14) Uani 1 1 d . . . . .
O3M O 0.2529(3) 0.7276(3) 0.4012(3) 0.0436(15) Uani 1 1 d . . . . .
O2M O 0.5970(3) 0.7543(3) 0.2810(3) 0.0474(16) Uani 1 1 d . . . . .
N14 N 0.3299(3) 0.6795(3) 0.5200(3) 0.0314(15) Uani 1 1 d . . . . .
N61 N 0.4875(3) 0.8339(3) 0.3195(3) 0.0299(15) Uani 1 1 d . . . . .
C31 C 0.3483(4) 0.4317(3) 0.5169(3) 0.0226(15) Uani 1 1 d . . . . .
N24 N 0.2906(3) 0.5921(3) 0.3728(3) 0.0321(15) Uani 1 1 d . . . . .
C21 C 0.4272(4) 0.5229(3) 0.3487(3) 0.0228(15) Uani 1 1 d . . . . .
N22 N 0.3339(4) 0.3863(4) 0.2577(3) 0.0417(18) Uani 1 1 d . . . . .
N60 N 0.6014(3) 0.8633(3) 0.4048(3) 0.0315(15) Uani 1 1 d . . . . .
N23 N 0.4783(3) 0.6782(3) 0.3256(3) 0.0313(15) Uani 1 1 d . . . . .
N15 N 0.4205(3) 0.6175(3) 0.7020(3) 0.0312(15) Uani 1 1 d . . . . .
N13 N 0.5035(3) 0.7687(3) 0.4666(3) 0.0318(15) Uani 1 1 d . . . . .
N34 N 0.2349(3) 0.5354(3) 0.4986(3) 0.0317(15) Uani 1 1 d . . . . .
C11 C 0.4850(4) 0.6504(4) 0.5666(3) 0.0239(16) Uani 1 1 d . . . . .
N35 N 0.3248(3) 0.4700(3) 0.6704(3) 0.0334(15) Uani 1 1 d . . . . .
N33 N 0.3716(3) 0.2886(3) 0.5818(3) 0.0336(15) Uani 1 1 d . . . . .
N81 N 0.1740(3) 0.6809(3) 0.5117(3) 0.0335(15) Uani 1 1 d . . . . .
N80 N 0.1397(3) 0.6017(3) 0.4001(3) 0.0312(15) Uani 1 1 d . . . . .
C33 C 0.3301(4) 0.3202(4) 0.5648(4) 0.0264(16) Uani 1 1 d . . . . .
N25 N 0.5277(4) 0.5104(3) 0.2359(3) 0.0330(15) Uani 1 1 d . . . . .
N100 N 0.3260(3) 0.4807(3) 0.8269(3) 0.0326(15) Uani 1 1 d . . . . .
C34 C 0.2383(3) 0.4827(4) 0.5107(3) 0.0236(15) Uani 1 1 d . . . . .
C25 C 0.4747(4) 0.5237(4) 0.2396(3) 0.0245(16) Uani 1 1 d . . . . .
C24 C 0.3201(4) 0.5769(4) 0.3307(4) 0.0260(16) Uani 1 1 d . . . . .
N32 N 0.2535(4) 0.3548(4) 0.3711(4) 0.0435(18) Uani 1 1 d . . . . .
N101 N 0.4141(3) 0.5902(3) 0.8523(3) 0.0317(15) Uani 1 1 d . . . . .
C22 C 0.3515(4) 0.4413(4) 0.2550(4) 0.0325(18) Uani 1 1 d . . . . .
C35 C 0.2977(4) 0.4395(3) 0.6232(4) 0.0243(16) Uani 1 1 d . . . . .
C23 C 0.4432(4) 0.6336(4) 0.3002(3) 0.0238(16) Uani 1 1 d . . . . .
C32 C 0.2521(4) 0.3677(4) 0.4275(4) 0.0309(18) Uani 1 1 d . . . . .
C18 C 0.4991(4) 0.8474(4) 0.6180(4) 0.0326(18) Uani 1 1 d . . . . .
C14 C 0.3778(4) 0.7037(4) 0.5525(4) 0.0288(17) Uani 1 1 d . . . . .
C13 C 0.4914(4) 0.7628(3) 0.5192(4) 0.0265(16) Uani 1 1 d . . . . .
N18 N 0.5146(4) 0.9030(4) 0.6177(4) 0.0468(19) Uani 1 1 d . . . . .
N41 N 0.8176(3) 0.6970(4) 0.7779(3) 0.0388(17) Uani 1 1 d . . . . .
N12 N 0.6308(4) 0.7321(4) 0.6571(4) 0.054(2) Uani 1 1 d . . . . .
C12 C 0.5757(5) 0.7372(4) 0.6394(4) 0.038(2) Uani 1 1 d . . . . .
N36 N 0.0914(4) 0.3875(4) 0.4890(4) 0.050(2) Uani 1 1 d . . . . .
C26 C 0.3743(4) 0.5221(4) 0.1510(4) 0.0327(18) Uani 1 1 d . . . . .
C15 C 0.4372(4) 0.6612(4) 0.6739(4) 0.0282(17) Uani 1 1 d . . . . .
C117 C 0.4618(4) 0.6416(4) 0.8627(4) 0.037(2) Uani 1 1 d . . . . .
H117 H 0.475099 0.661675 0.824999 0.045 Uiso 1 1 calc R . . . .
N28 N 0.3289(4) 0.6825(4) 0.1894(4) 0.048(2) Uani 1 1 d . . . . .
C100 C 0.2785(5) 0.4289(4) 0.8107(4) 0.040(2) Uani 1 1 d . . . . .
H100 H 0.267323 0.412460 0.765216 0.048 Uiso 1 1 calc R . . . .
C28 C 0.3458(4) 0.6364(4) 0.2114(4) 0.0344(19) Uani 1 1 d . . . . .
C80 C 0.1260(4) 0.5585(4) 0.3462(4) 0.038(2) Uani 1 1 d . . . . .
H80 H 0.161116 0.550925 0.321320 0.045 Uiso 1 1 calc R . . . .
N16 N 0.3397(5) 0.8021(4) 0.6712(4) 0.055(2) Uani 1 1 d . . . . .
C27 C 0.2697(4) 0.5243(4) 0.2139(4) 0.039(2) Uani 1 1 d . . . . .
C16 C 0.3854(5) 0.7829(4) 0.6531(4) 0.041(2) Uani 1 1 d . . . . .
C36 C 0.1474(4) 0.3851(4) 0.5043(4) 0.0362(19) Uani 1 1 d . . . . .
C88 C 0.0891(4) 0.6147(4) 0.4339(4) 0.0296(17) Uani 1 1 d . . . . .
C77 C 0.4350(4) 0.8158(4) 0.2727(4) 0.038(2) Uani 1 1 d . . . . .
H77 H 0.420467 0.769745 0.262345 0.046 Uiso 1 1 calc R . . . .
C110 C 0.4243(4) 0.5856(4) 0.9698(4) 0.0355(19) Uani 1 1 d . . . . .
H110 H 0.409194 0.565590 1.006684 0.043 Uiso 1 1 calc R . . . .
N26 N 0.3732(5) 0.5067(4) 0.0949(4) 0.060(2) Uani 1 1 d . . . . .
C17 C 0.4992(6) 0.7751(4) 0.7214(5) 0.055(3) Uani 1 1 d . . . . .
C68 C 0.5668(4) 0.9150(4) 0.3899(4) 0.0307(18) Uani 1 1 d . . . . .
C109 C 0.3953(4) 0.5617(4) 0.9062(4) 0.0291(17) Uani 1 1 d . . . . .
C89 C 0.1084(4) 0.6648(4) 0.4925(4) 0.0341(19) Uani 1 1 d . . . . .
C69 C 0.5077(4) 0.8984(4) 0.3364(4) 0.0323(18) Uani 1 1 d . . . . .
N27 N 0.2137(4) 0.5128(4) 0.1947(4) 0.049(2) Uani 1 1 d . . . . .
C108 C 0.3402(4) 0.5049(4) 0.8911(4) 0.0336(19) Uani 1 1 d . . . . .
C60 C 0.6536(4) 0.8748(4) 0.4518(4) 0.039(2) Uani 1 1 d . . . . .
H60 H 0.678248 0.838873 0.462364 0.047 Uiso 1 1 calc R . . . .
C67 C 0.5848(4) 0.9764(4) 0.4235(4) 0.0348(19) Uani 1 1 d . . . . .
H67 H 0.559598 1.011642 0.412043 0.042 Uiso 1 1 calc R . . . .
C97 C 0.1937(4) 0.7250(4) 0.5636(4) 0.042(2) Uani 1 1 d . . . . .
H97 H 0.240556 0.735661 0.578245 0.050 Uiso 1 1 calc R . . . .
C62 C 0.6396(4) 0.9879(4) 0.4741(4) 0.0334(18) Uani 1 1 d . . . . .
C87 C 0.0247(4) 0.5820(4) 0.4146(4) 0.038(2) Uani 1 1 d . . . . .
H87 H -0.010463 0.592159 0.438409 0.046 Uiso 1 1 calc R . . . .
C37 C 0.2131(4) 0.2783(4) 0.4999(5) 0.050(2) Uani 1 1 d . . . . .
C116 C 0.4932(4) 0.6677(4) 0.9251(4) 0.037(2) Uani 1 1 d . . . . .
H116 H 0.526777 0.704994 0.929736 0.045 Uiso 1 1 calc R . . . .
C38 C 0.2122(4) 0.3402(4) 0.6154(5) 0.041(2) Uani 1 1 d . . . . .
C111 C 0.4755(5) 0.6390(4) 0.9808(4) 0.040(2) Uani 1 1 d . . . . .
N38 N 0.1921(4) 0.3184(4) 0.6604(5) 0.062(2) Uani 1 1 d . . . . .
C76 C 0.4004(5) 0.8607(4) 0.2383(4) 0.046(2) Uani 1 1 d . . . . .
H76 H 0.363562 0.845504 0.204427 0.055 Uiso 1 1 calc R . . . .
C3M C 0.3082(5) 0.7502(4) 0.3685(5) 0.045(2) Uani 1 1 d . . . . .
H3MA H 0.303773 0.725553 0.324805 0.068 Uiso 1 1 calc GR . . . .
H3MB H 0.350332 0.742827 0.395500 0.068 Uiso 1 1 calc GR . . . .
H3MC H 0.308472 0.797697 0.362898 0.068 Uiso 1 1 calc GR . . . .
N40B N 0.7882(10) 0.8006(10) 0.7053(8) 0.033(4) Uani 0.5 1 d . . . A 2
N40A N 0.7193(8) 0.7665(8) 0.8110(9) 0.027(4) Uani 0.5 1 d . U . A 1
C4M C 0.2621(5) 0.6230(5) 0.6845(5) 0.047(2) Uani 1 1 d . . . . .
H4MA H 0.265593 0.596473 0.643492 0.070 Uiso 1 1 calc GR . . . .
H4MB H 0.289882 0.665996 0.686355 0.070 Uiso 1 1 calc GR . . . .
H4MC H 0.215163 0.630180 0.685114 0.070 Uiso 1 1 calc GR . . . .
C65 C 0.6726(5) 1.1096(4) 0.4674(5) 0.049(2) Uani 1 1 d . . . . .
H65A H 0.710005 1.098323 0.444873 0.074 Uiso 1 1 calc GR . . . .
H65B H 0.685389 1.152623 0.493277 0.074 Uiso 1 1 calc GR . . . .
H65C H 0.633205 1.112088 0.434106 0.074 Uiso 1 1 calc GR . . . .
C82 C 0.0114(4) 0.5350(4) 0.3609(4) 0.043(2) Uani 1 1 d . . . . .
C61 C 0.6745(4) 0.9343(4) 0.4861(5) 0.042(2) Uani 1 1 d . . . . .
H61 H 0.713583 0.939441 0.518695 0.051 Uiso 1 1 calc R . . . .
C70 C 0.4754(5) 0.9461(4) 0.3041(4) 0.043(2) Uani 1 1 d . . . . .
H70 H 0.490840 0.991780 0.316144 0.051 Uiso 1 1 calc R . . . .
C63 C 0.6558(5) 1.0560(4) 0.5140(5) 0.046(2) Uani 1 1 d . . . . .
N37 N 0.1955(4) 0.2255(4) 0.4814(6) 0.085(4) Uani 1 1 d . . . . .
C90 C 0.0612(4) 0.6933(5) 0.5251(5) 0.047(2) Uani 1 1 d . . . . .
H90 H 0.014572 0.680836 0.510359 0.056 Uiso 1 1 calc R . . . .
C96 C 0.1503(5) 0.7566(5) 0.5977(5) 0.049(2) Uani 1 1 d . . . . .
H96 H 0.167408 0.789221 0.633372 0.059 Uiso 1 1 calc R . . . .
C81 C 0.0634(4) 0.5248(5) 0.3254(4) 0.043(2) Uani 1 1 d . . . . .
H81 H 0.055627 0.494502 0.286697 0.052 Uiso 1 1 calc R . . . .
C86 C -0.0737(5) 0.4593(5) 0.4042(5) 0.059(3) Uani 1 1 d . . . . .
H86A H -0.038288 0.431537 0.417003 0.089 Uiso 1 1 calc GR . . . .
H86B H -0.117098 0.431239 0.393669 0.089 Uiso 1 1 calc GR . . . .
H86C H -0.075300 0.492171 0.441180 0.089 Uiso 1 1 calc GR . . . .
N17 N 0.5153(7) 0.7913(4) 0.7777(4) 0.094(4) Uani 1 1 d . . . . .
C71 C 0.4198(5) 0.9283(4) 0.2537(4) 0.047(2) Uani 1 1 d . . . . .
C66 C 0.5946(5) 1.0706(5) 0.5459(5) 0.055(3) Uani 1 1 d . . . . .
H66A H 0.555811 1.070159 0.511043 0.083 Uiso 1 1 calc GR . . . .
H66B H 0.603968 1.114401 0.570740 0.083 Uiso 1 1 calc GR . . . .
H66C H 0.584632 1.036671 0.576268 0.083 Uiso 1 1 calc GR . . . .
C85 C -0.1098(5) 0.5424(6) 0.3263(5) 0.063(3) Uani 1 1 d . . . . .
H85A H -0.107341 0.575666 0.363935 0.094 Uiso 1 1 calc GR . . . .
H85B H -0.154968 0.517738 0.317150 0.094 Uiso 1 1 calc GR . . . .
H85C H -0.099931 0.564577 0.286921 0.094 Uiso 1 1 calc GR . . . .
C2M C 0.6282(5) 0.6989(5) 0.2596(5) 0.053(3) Uani 1 1 d . . . . .
H2MA H 0.632066 0.700289 0.212236 0.080 Uiso 1 1 calc GR . . . .
H2MB H 0.600949 0.657626 0.266296 0.080 Uiso 1 1 calc GR . . . .
H2MC H 0.673057 0.700784 0.285466 0.080 Uiso 1 1 calc GR . . . .
C107 C 0.3086(5) 0.4768(5) 0.9398(4) 0.058(3) Uani 1 1 d . . . . .
H107 H 0.320219 0.494420 0.984874 0.070 Uiso 1 1 calc R . . . .
C113 C 0.5415(6) 0.6030(6) 1.0811(5) 0.074(4) Uani 1 1 d . . . . .
H11A H 0.505604 0.566963 1.083233 0.111 Uiso 1 1 calc GR . . . .
H11B H 0.565581 0.616624 1.125958 0.111 Uiso 1 1 calc GR . . . .
H11C H 0.572824 0.587515 1.052733 0.111 Uiso 1 1 calc GR . . . .
C91 C 0.0825(5) 0.7405(5) 0.5797(5) 0.052(3) Uani 1 1 d . . . . .
C83 C -0.0589(5) 0.4948(5) 0.3433(5) 0.052(3) Uani 1 1 d . . . . .
C101 C 0.2454(6) 0.3985(5) 0.8563(5) 0.064(3) Uani 1 1 d . . . . .
H101 H 0.212836 0.360974 0.842303 0.076 Uiso 1 1 calc R . . . .
O6S O 0.0720(6) 0.5093(6) 0.1486(6) 0.133(4) Uiso 1 1 d . . . . .
C51 C 0.9416(5) 0.7014(5) 0.8590(5) 0.051(2) Uani 1 1 d . . . . .
C112 C 0.5110(6) 0.6622(5) 1.0518(4) 0.055(3) Uani 1 1 d . . . . .
C64 C 0.7171(6) 1.0552(5) 0.5694(6) 0.073(4) Uani 1 1 d . . . . .
H64A H 0.705322 1.023391 0.601226 0.109 Uiso 1 1 calc GR . . . .
H64B H 0.729369 1.099604 0.592514 0.109 Uiso 1 1 calc GR . . . .
H64C H 0.755219 1.042010 0.549135 0.109 Uiso 1 1 calc GR . . . .
O10S O 0.2185(6) 0.6147(6) 0.8427(6) 0.123(4) Uiso 1 1 d . . . B 1
C114 C 0.4587(7) 0.6842(6) 1.0934(5) 0.082(4) Uani 1 1 d . . . . .
H11D H 0.438441 0.721156 1.073728 0.123 Uiso 1 1 calc GR . . . .
H11E H 0.480577 0.698423 1.138999 0.123 Uiso 1 1 calc GR . . . .
H11F H 0.423717 0.646887 1.094208 0.123 Uiso 1 1 calc GR . . . .
C72 C 0.3841(7) 0.9812(5) 0.2185(6) 0.073(4) Uani 1 1 d . . . . .
C102 C 0.2586(7) 0.4214(6) 0.9225(5) 0.078(4) Uani 1 1 d . . . . .
C92 C 0.0303(6) 0.7714(6) 0.6153(6) 0.077(4) Uani 1 1 d . . . . .
C73 C 0.4376(8) 1.0324(6) 0.1969(7) 0.105(5) Uani 1 1 d . . . . .
H73A H 0.469307 1.051718 0.236101 0.157 Uiso 1 1 calc GR . . . .
H73B H 0.415541 1.067602 0.175667 0.157 Uiso 1 1 calc GR . . . .
H73C H 0.461866 1.010224 0.165334 0.157 Uiso 1 1 calc GR . . . .
C115 C 0.5647(6) 0.7202(6) 1.0523(5) 0.075(4) Uani 1 1 d . . . . .
H11G H 0.598759 0.706968 1.026042 0.112 Uiso 1 1 calc GR . . . .
H11H H 0.585871 0.733850 1.098190 0.112 Uiso 1 1 calc GR . . . .
H11I H 0.544502 0.757365 1.032893 0.112 Uiso 1 1 calc GR . . . .
C94 C -0.0196(7) 0.7985(7) 0.5643(8) 0.101(5) Uani 1 1 d . . . . .
H94A H 0.004310 0.831837 0.540666 0.151 Uiso 1 1 calc GR . . . .
H94B H -0.052606 0.818998 0.586994 0.151 Uiso 1 1 calc GR . . . .
H94C H -0.042701 0.762154 0.532360 0.151 Uiso 1 1 calc GR . . . .
C52 C 1.0115(6) 0.7038(7) 0.9040(6) 0.075(3) Uani 1 1 d . U . . .
O9S O 0.1494(7) 0.7947(7) 0.3707(7) 0.149(5) Uiso 1 1 d . . . C 1
C106 C 0.1963(8) 0.4451(8) 1.0173(6) 0.125(6) Uani 1 1 d . U . . .
H10A H 0.233793 0.477365 1.039168 0.188 Uiso 1 1 calc GR . . . .
H10B H 0.171604 0.425898 1.050954 0.188 Uiso 1 1 calc GR . . . .
H10C H 0.166081 0.467307 0.986688 0.188 Uiso 1 1 calc GR . . . .
C84 C -0.0619(5) 0.4439(6) 0.2829(6) 0.085(4) Uani 1 1 d . . . . .
H84A H -0.055138 0.467445 0.243437 0.128 Uiso 1 1 calc GR . . . .
H84B H -0.105895 0.416795 0.274847 0.128 Uiso 1 1 calc GR . . . .
H84C H -0.026614 0.415153 0.291988 0.128 Uiso 1 1 calc GR . . . .
C103 C 0.2234(8) 0.3897(8) 0.9782(6) 0.118(5) Uani 1 1 d D U . . .
O5S O 0.6215(7) 0.8561(7) 0.2081(7) 0.145(5) Uiso 1 1 d D . . D 1
C74 C 0.3461(8) 1.0160(8) 0.2672(7) 0.114(6) Uani 1 1 d . . . . .
H74A H 0.313477 0.983258 0.282464 0.171 Uiso 1 1 calc GR . . . .
H74B H 0.322389 1.049671 0.244954 0.171 Uiso 1 1 calc GR . . . .
H74C H 0.377830 1.037260 0.305486 0.171 Uiso 1 1 calc GR . . . .
O12S O 0.2517(7) 0.7284(9) 0.9163(7) 0.077(5) Uani 0.5 1 d D . . E 2
C75 C 0.3350(9) 0.9506(6) 0.1581(7) 0.120(7) Uani 1 1 d . . . . .
H75A H 0.359898 0.933207 0.124248 0.180 Uiso 1 1 calc GR . . . .
H75B H 0.308767 0.984575 0.139756 0.180 Uiso 1 1 calc GR . . . .
H75C H 0.304745 0.914413 0.171147 0.180 Uiso 1 1 calc GR . . . .
C40B C 0.7709(14) 0.8418(19) 0.6665(16) 0.066(9) Uani 0.5 1 d . U . A 2
H40B H 0.730728 0.830389 0.635695 0.079 Uiso 0.5 1 calc R . . A 2
C93 C -0.0093(8) 0.7184(9) 0.6478(8) 0.128(7) Uani 1 1 d . . . . .
H93A H -0.035684 0.686205 0.613377 0.192 Uiso 1 1 calc GR . . . .
H93B H -0.039612 0.739123 0.674006 0.192 Uiso 1 1 calc GR . . . .
H93C H 0.021651 0.695706 0.677076 0.192 Uiso 1 1 calc GR . . . .
C43A C 0.7281(12) 0.8865(9) 0.9953(9) 0.058(5) Uani 0.5 1 d . U . A 1
C57B C 0.8384(10) 0.6477(10) 0.8035(10) 0.043(4) Uani 0.5 1 d . . . F 2
H57B H 0.809341 0.607128 0.794142 0.052 Uiso 0.5 1 calc R . . F 2
C10S C 0.1768(9) 0.5595(9) 0.8659(9) 0.124(6) Uiso 1 1 d . . . B 1
C5S C 0.5669(9) 0.8787(9) 0.1662(9) 0.120(6) Uiso 1 1 d D . . D 1
C40A C 0.6655(9) 0.7916(9) 0.8254(9) 0.040(4) Uani 0.5 1 d . . . A 1
H40A H 0.624367 0.782927 0.795749 0.048 Uiso 0.5 1 calc R . . A 1
C47A C 0.7796(10) 0.8148(8) 0.9155(7) 0.040(4) Uani 0.5 1 d . . . A 1
H47A H 0.820782 0.823891 0.945079 0.048 Uiso 0.5 1 calc R . . A 1
C105 C 0.2756(9) 0.3600(8) 1.0254(7) 0.139(7) Uani 1 1 d D U . . .
H10D H 0.292088 0.323439 1.001293 0.209 Uiso 1 1 calc GR . . . .
H10E H 0.254978 0.343295 1.062698 0.209 Uiso 1 1 calc DGR . . . .
H10F H 0.313252 0.394335 1.042348 0.209 Uiso 1 1 calc GR . . . .
C57A C 0.8595(9) 0.6569(10) 0.7637(11) 0.047(5) Uani 0.5 1 d . . . F 1
H57A H 0.847898 0.626274 0.725368 0.057 Uiso 0.5 1 calc R . . F 1
C49B C 0.8673(8) 0.7547(8) 0.7838(8) 0.035(4) Uani 0.5 1 d . . . A 2
C11S C 0.468(3) 0.879(3) 0.941(3) 0.185(19) Uiso 0.5 1 d . . . . .
C47B C 0.8887(9) 0.8728(8) 0.7510(10) 0.047(5) Uani 0.5 1 d . . . A 2
H47B H 0.929903 0.879944 0.780743 0.057 Uiso 0.5 1 calc R . . A 2
C9S C 0.1234(10) 0.8319(9) 0.4266(10) 0.129(6) Uiso 1 1 d . . . C 1
C55A C 1.0187(10) 0.6324(11) 0.9304(12) 0.083(7) Uani 0.6 1 d . . . G 1
H55A H 0.994952 0.627353 0.968848 0.124 Uiso 0.6 1 calc GR . . G 1
H55B H 1.066306 0.628125 0.943658 0.124 Uiso 0.6 1 calc GR . . G 1
H55C H 0.999199 0.597823 0.894968 0.124 Uiso 0.6 1 calc GR . . G 1
C49A C 0.8299(8) 0.7351(9) 0.8383(7) 0.037(4) Uani 0.5 1 d . . . A 1
C95 C 0.0635(7) 0.8265(9) 0.6676(9) 0.153(9) Uani 1 1 d . . . . .
H95A H 0.097375 0.809210 0.698809 0.229 Uiso 1 1 calc GR . . . .
H95B H 0.029429 0.842950 0.691923 0.229 Uiso 1 1 calc GR . . . .
H95C H 0.085067 0.862963 0.645896 0.229 Uiso 1 1 calc GR . . . .
C48B C 0.8466(8) 0.8109(8) 0.7445(9) 0.039(4) Uani 0.5 1 d . . . A 2
C50A C 0.8906(9) 0.7376(10) 0.8796(8) 0.045(5) Uani 0.5 1 d . . . A 1
H50A H 0.898288 0.763081 0.921405 0.054 Uiso 0.5 1 calc R . . A 1
C42A C 0.7254(10) 0.8426(8) 0.9289(8) 0.041(4) Uani 0.5 1 d . . . A 1
C56B C 0.8991(10) 0.6452(9) 0.8441(9) 0.044(4) Uani 0.5 1 d . . . F 2
H56B H 0.910204 0.604694 0.860791 0.053 Uiso 0.5 1 calc R . . F 2
C48A C 0.7748(9) 0.7717(9) 0.8567(8) 0.039(4) Uani 0.5 1 d . . . A 1
C50B C 0.9270(8) 0.7571(9) 0.8249(9) 0.042(4) Uani 0.5 1 d . . . A 2
H50B H 0.958382 0.796189 0.830571 0.051 Uiso 0.5 1 calc R . . A 2
C54A C 1.0669(9) 0.7178(13) 0.8585(10) 0.079(6) Uani 0.6 1 d . . . G 1
H54A H 1.060271 0.683192 0.821543 0.119 Uiso 0.6 1 calc GR . . G 1
H54B H 1.111365 0.717921 0.884651 0.119 Uiso 0.6 1 calc GR . . G 1
H54C H 1.063684 0.761198 0.840786 0.119 Uiso 0.6 1 calc GR . . G 1
C41A C 0.6698(9) 0.8312(9) 0.8850(9) 0.049(5) Uani 0.5 1 d . . . A 1
H41A H 0.631338 0.850617 0.894339 0.059 Uiso 0.5 1 calc DR . . A 1
C104 C 0.1673(10) 0.3366(9) 0.9481(7) 0.162(7) Uani 1 1 d . U . . .
H10G H 0.133153 0.356627 0.919689 0.243 Uiso 1 1 calc GR . . . .
H10H H 0.146938 0.315723 0.983655 0.243 Uiso 1 1 calc GR . . . .
H10I H 0.185198 0.302995 0.921311 0.243 Uiso 1 1 calc GR . . . .
C44A C 0.6633(12) 0.9121(14) 0.9996(12) 0.080(8) Uani 0.5 1 d . . . A 1
H44A H 0.640663 0.916871 0.954655 0.120 Uiso 0.5 1 calc GR . . A 1
H44B H 0.671471 0.955494 1.025276 0.120 Uiso 0.5 1 calc GR . . A 1
H44C H 0.634958 0.881043 1.021615 0.120 Uiso 0.5 1 calc GR . . A 1
C46A C 0.7796(17) 0.9436(12) 0.9924(13) 0.103(11) Uani 0.5 1 d . . . A 1
H46A H 0.824144 0.928538 0.997347 0.154 Uiso 0.5 1 calc GR . . A 1
H46B H 0.778074 0.977440 1.028557 0.154 Uiso 0.5 1 calc GR . . A 1
H46C H 0.770707 0.962531 0.949544 0.154 Uiso 0.5 1 calc GR . . A 1
C53A C 1.0142(11) 0.7522(12) 0.9611(11) 0.084(7) Uani 0.6 1 d . . . G 1
H53A H 1.011276 0.796475 0.945517 0.126 Uiso 0.6 1 calc GR . . G 1
H53B H 1.056617 0.752479 0.991027 0.126 Uiso 0.6 1 calc GR . . G 1
H53C H 0.976530 0.740032 0.985055 0.126 Uiso 0.6 1 calc GR . . G 1
C42B C 0.8676(10) 0.9224(9) 0.7124(12) 0.062(6) Uani 0.5 1 d . . . A 2
C41B C 0.8083(12) 0.9064(11) 0.6655(12) 0.069(6) Uani 0.5 1 d . U . A 2
H41B H 0.793895 0.936862 0.634694 0.083 Uiso 0.5 1 calc R . . A 2
C45A C 0.7414(15) 0.8441(11) 1.0535(9) 0.080(7) Uani 0.5 1 d . U . A 1
H45A H 0.717701 0.799197 1.041518 0.119 Uiso 0.5 1 calc GR . . A 1
H45B H 0.725284 0.863900 1.092477 0.119 Uiso 0.5 1 calc GR . . A 1
H45C H 0.789719 0.841771 1.063907 0.119 Uiso 0.5 1 calc GR . . A 1
C43B C 0.9092(15) 0.9896(14) 0.7162(16) 0.088(8) Uani 0.5 1 d . U . A 2
C46B C 0.9712(18) 0.9854(16) 0.714(3) 0.187(18) Uani 0.5 1 d . U . A 2
H46D H 0.990958 0.967201 0.754757 0.280 Uiso 0.5 1 calc GR . . A 2
H46E H 0.994709 1.029675 0.711018 0.280 Uiso 0.5 1 calc GR . . A 2
H46F H 0.975634 0.956145 0.675280 0.280 Uiso 0.5 1 calc GR . . A 2
C44B C 0.8732(17) 1.0437(15) 0.699(2) 0.183(19) Uani 0.5 1 d . U . A 2
H44D H 0.824953 1.029736 0.696147 0.274 Uiso 0.5 1 calc GR . . A 2
H44E H 0.883068 1.057762 0.656027 0.274 Uiso 0.5 1 calc GR . . A 2
H44F H 0.886960 1.080790 0.733295 0.274 Uiso 0.5 1 calc GR . . A 2
C45B C 0.915(2) 1.009(2) 0.7951(19) 0.175(18) Uani 0.5 1 d . U . A 2
H45D H 0.887521 0.975190 0.814864 0.262 Uiso 0.5 1 calc GR . . A 2
H45E H 0.899595 1.052249 0.802591 0.262 Uiso 0.5 1 calc GR . . A 2
H45F H 0.962178 1.011003 0.815738 0.262 Uiso 0.5 1 calc GR . . A 2
C56A C 0.9224(10) 0.6578(12) 0.8043(10) 0.056(6) Uani 0.5 1 d . . . F 1
H56A H 0.951922 0.627222 0.792996 0.068 Uiso 0.5 1 calc R . . F 1
O1MB O 0.6862(11) 0.7539(9) 0.7970(10) 0.075(7) Uani 0.5 1 d . . . A 2
C1MB C 0.670(2) 0.7284(17) 0.8535(15) 0.126(13) Uani 0.5 1 d . . . A 2
H1MA H 0.621419 0.720326 0.850699 0.190 Uiso 0.5 1 calc GR . . A 2
H1MB H 0.688908 0.760001 0.891865 0.190 Uiso 0.5 1 calc GR . . A 2
H1MC H 0.689325 0.686522 0.858701 0.190 Uiso 0.5 1 calc DGR . . A 2
O1MA O 0.7713(10) 0.7875(9) 0.6739(9) 0.050(4) Uani 0.5 1 d . U . A 1
O11S O 0.5163(9) 0.8431(11) 0.9199(11) 0.116(7) Uiso 0.5 1 d D . . . .
C12S C 0.2831(16) 0.7284(14) 0.9822(9) 0.120(10) Uani 0.5 1 d D U . E 2
H12S H 0.332591 0.733846 0.981362 0.143 Uiso 0.5 1 calc R . . E 2
C13S C 0.2659(15) 0.6639(16) 1.0089(13) 0.111(12) Uani 0.5 1 d D . . E 2
H13A H 0.235966 0.634191 0.974738 0.167 Uiso 0.5 1 calc GR . . E 2
H13B H 0.243410 0.670734 1.047919 0.167 Uiso 0.5 1 calc GR . . E 2
H13C H 0.307108 0.643884 1.021928 0.167 Uiso 0.5 1 calc GR . . E 2
C14S C 0.268(2) 0.7883(17) 1.0209(17) 0.156(11) Uani 0.5 1 d D U . E 2
H14A H 0.298990 0.826940 1.013769 0.235 Uiso 0.5 1 calc GR . . E 2
H14B H 0.273534 0.781094 1.068347 0.235 Uiso 0.5 1 calc GR . . E 2
H14C H 0.221734 0.796277 1.005966 0.235 Uiso 0.5 1 calc GR . . E 2
C16S C 0.3391(10) 0.7494(12) 0.8492(11) 0.068(7) Uani 0.5 1 d D . . E 2
H16A H 0.372010 0.749496 0.889421 0.102 Uiso 0.5 1 calc GR . . E 2
H16B H 0.357120 0.780183 0.819270 0.102 Uiso 0.5 1 calc GR . . E 2
H16C H 0.329745 0.704497 0.826706 0.102 Uiso 0.5 1 calc GR . . E 2
C17S C 0.2287(11) 0.7832(12) 0.8078(13) 0.095(8) Uani 0.5 1 d D U . E 2
H17A H 0.252686 0.812423 0.780312 0.142 Uiso 0.5 1 calc R . . E 2
H17B H 0.211083 0.740946 0.781922 0.142 Uiso 0.5 1 calc R . . E 2
H17C H 0.191341 0.804412 0.821927 0.142 Uiso 0.5 1 calc R . . E 2
C15S C 0.2758(9) 0.7706(12) 0.8679(11) 0.099(8) Uani 0.5 1 d D U . E 2
H15S H 0.289692 0.815163 0.892853 0.119 Uiso 0.5 1 calc R . . E 2
C6S C 0.0652(12) 0.5450(12) 0.0920(12) 0.169(9) Uiso 1 1 d . . . . .
C54B C 0.9986(16) 0.691(2) 0.9773(15) 0.086(8) Uani 0.4 1 d . U . G 2
H54D H 0.967697 0.721276 0.991164 0.128 Uiso 0.4 1 calc GR . . G 2
H54E H 1.041209 0.699377 1.007617 0.128 Uiso 0.4 1 calc GR . . G 2
H54F H 0.978711 0.645094 0.978323 0.128 Uiso 0.4 1 calc GR . . G 2
C53B C 1.0515(15) 0.654(2) 0.8778(17) 0.086(8) Uani 0.4 1 d . U . G 2
H53D H 1.030084 0.609260 0.882488 0.129 Uiso 0.4 1 calc GR . . G 2
H53E H 1.096985 0.660515 0.902995 0.129 Uiso 0.4 1 calc GR . . G 2
H53F H 1.053801 0.659513 0.830728 0.129 Uiso 0.4 1 calc GR . . G 2
C55B C 1.0419(16) 0.7781(19) 0.9076(19) 0.096(8) Uani 0.4 1 d . U . G 2
H55D H 1.058690 0.787241 0.865861 0.143 Uiso 0.4 1 calc GR . . G 2
H55E H 1.079023 0.787355 0.944709 0.143 Uiso 0.4 1 calc GR . . G 2
H55F H 1.007164 0.806560 0.914507 0.143 Uiso 0.4 1 calc GR . . G 2
O7S O 0.1549(12) 0.6804(11) 0.2289(11) 0.121(7) Uiso 0.5 1 d D . . H 1
O8S O 0.0723(14) 0.7542(13) 0.2575(13) 0.147(9) Uiso 0.5 1 d D . . I 2
C7S C 0.1267(17) 0.7395(14) 0.2111(17) 0.111(10) Uiso 0.5 1 d D . . H 1
C8S C 0.0107(18) 0.719(2) 0.275(2) 0.153(15) Uiso 0.5 1 d D . . I 2
O3S O 0.8436(15) 0.9194(15) 0.5265(15) 0.065(8) Uiso 0.25 1 d . . . J 2
C3S C 0.864(3) 0.921(3) 0.477(3) 0.101(18) Uiso 0.25 1 d . . . J 2
O2S O 1.0262(18) 0.9092(17) 0.8810(17) 0.081(10) Uiso 0.25 1 d . . . K 2
C2S C 1.092(3) 0.920(3) 0.863(3) 0.097(18) Uiso 0.25 1 d . . . K 2
O1S O 0.9282(17) 0.8608(17) 1.0136(17) 0.082(10) Uiso 0.25 1 d D . . L 2
C1S C 0.944(4) 0.852(4) 1.080(2) 0.13(3) Uiso 0.25 1 d D . . L 2
O4S O 0.716(2) 0.961(2) 0.249(2) 0.133(16) Uiso 0.25 1 d D . . M 2
C4S C 0.688(3) 1.014(3) 0.278(3) 0.12(2) Uiso 0.25 1 d D . . M 2
C1MA C 0.7415(17) 0.8483(13) 0.6645(18) 0.076(8) Uani 0.5 1 d . U . A 1
H1MD H 0.730977 0.853425 0.616782 0.113 Uiso 0.5 1 calc GR . . A 1
H1ME H 0.773098 0.886230 0.685872 0.113 Uiso 0.5 1 calc GR . . A 1
H1MF H 0.700098 0.846313 0.684443 0.113 Uiso 0.5 1 calc GR . . A 1
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'
W W -0.8490 6.8722 '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
C21 W2 C25 71.9(3) . .
C21 W2 C22 74.9(3) . .
C21 W2 C28 137.0(3) . .
C21 W2 C27 128.0(3) . .
C25 W2 C28 115.9(3) . .
C25 W2 C27 142.1(3) . .
C24 W2 C21 72.2(3) . .
C24 W2 C25 142.0(3) . .
C24 W2 C22 97.7(3) . .
C24 W2 C23 81.2(3) . .
C24 W2 C28 83.5(3) . .
C24 W2 C27 72.7(3) . .
C22 W2 C25 84.5(3) . .
C22 W2 C28 144.8(3) . .
C22 W2 C27 73.2(3) . .
C23 W2 C21 71.4(3) . .
C23 W2 C25 76.1(3) . .
C23 W2 C22 144.9(3) . .
C23 W2 C28 70.2(3) . .
C23 W2 C27 137.2(3) . .
C26 W2 C21 138.3(3) . .
C26 W2 C25 71.7(3) . .
C26 W2 C24 146.3(3) . .
C26 W2 C22 82.1(3) . .
C26 W2 C23 117.8(3) . .
C26 W2 C28 78.2(3) . .
C26 W2 C27 75.1(3) . .
C28 W2 C27 73.6(3) . .
C11 W1 C18 139.3(3) . .
C11 W1 C13 71.8(2) . .
C11 W1 C12 74.6(3) . .
C11 W1 C15 71.5(3) . .
C11 W1 C16 136.4(3) . .
C11 W1 C17 127.7(3) . .
C18 W1 C13 71.8(3) . .
C18 W1 C12 84.1(3) . .
C18 W1 C15 146.7(3) . .
C18 W1 C16 78.4(3) . .
C18 W1 C17 75.7(3) . .
C14 W1 C11 71.8(3) . .
C14 W1 C18 115.6(3) . .
C14 W1 C13 76.3(3) . .
C14 W1 C12 144.9(3) . .
C14 W1 C15 81.9(3) . .
C14 W1 C16 70.7(3) . .
C14 W1 C17 137.5(4) . .
C12 W1 C13 83.8(3) . .
C12 W1 C15 97.1(3) . .
C12 W1 C16 144.1(3) . .
C15 W1 C13 141.6(3) . .
C15 W1 C16 81.8(3) . .
C16 W1 C13 118.9(3) . .
C17 W1 C13 141.7(3) . .
C17 W1 C12 73.2(4) . .
C17 W1 C15 72.8(3) . .
C17 W1 C16 72.3(4) . .
C31 W3 C34 72.0(3) . .
C31 W3 C37 126.3(3) . .
C33 W3 C31 71.8(3) . .
C33 W3 C34 142.0(3) . .
C33 W3 C37 72.6(3) . .
C35 W3 C31 71.8(3) . .
C35 W3 C33 81.7(3) . .
C35 W3 C34 76.5(3) . .
C35 W3 C36 115.3(3) . .
C35 W3 C37 138.8(3) . .
C35 W3 C38 70.8(3) . .
C32 W3 C31 75.3(3) . .
C32 W3 C33 99.0(3) . .
C32 W3 C34 82.6(3) . .
C32 W3 C35 145.1(3) . .
C32 W3 C36 83.1(3) . .
C32 W3 C37 72.0(4) . .
C32 W3 C38 144.0(3) . .
C36 W3 C31 139.4(3) . .
C36 W3 C33 146.5(3) . .
C36 W3 C34 71.5(3) . .
C36 W3 C37 76.4(3) . .
C36 W3 C38 78.5(3) . .
C37 W3 C34 141.0(3) . .
C38 W3 C31 136.1(3) . .
C38 W3 C33 80.8(3) . .
C38 W3 C34 119.4(3) . .
C38 W3 C37 73.7(4) . .
N31 Mn1 N31 180.0 . 2_666
N31 Mn1 N11 86.0(2) 2_666 .
N31 Mn1 N11 86.0(2) . 2_666
N31 Mn1 N11 94.0(2) 2_666 2_666
N31 Mn1 N11 94.0(2) . .
N31 Mn1 N21 85.9(2) 2_666 2_666
N31 Mn1 N21 94.1(2) 2_666 .
N31 Mn1 N21 94.1(2) . 2_666
N31 Mn1 N21 85.9(2) . .
N11 Mn1 N11 180.0 2_666 .
N21 Mn1 N11 86.5(2) 2_666 .
N21 Mn1 N11 93.5(2) 2_666 2_666
N21 Mn1 N11 93.5(2) . .
N21 Mn1 N11 86.5(2) . 2_666
N21 Mn1 N21 180.0(3) . 2_666
O2M Mn3 N61 86.0(2) . .
O2M Mn3 N13 177.3(2) . .
N60 Mn3 O2M 93.1(2) . .
N60 Mn3 N61 73.4(2) . .
N60 Mn3 N13 86.6(2) . .
N23 Mn3 O2M 86.0(2) . .
N23 Mn3 N61 91.7(2) . .
N23 Mn3 N60 165.1(2) . .
N23 Mn3 N13 95.0(2) . .
N13 Mn3 N61 96.5(2) . .
N33 Mn3 O2M 85.8(2) 2_666 .
N33 Mn3 N61 165.0(2) 2_666 .
N33 Mn3 N60 94.6(2) 2_666 .
N33 Mn3 N23 100.2(2) 2_666 .
N33 Mn3 N13 91.5(2) 2_666 .
O4M Mn5 N25 177.2(2) . 2_666
O4M Mn5 N100 84.4(2) . .
N15 Mn5 O4M 84.8(2) . .
N15 Mn5 N25 92.5(2) . 2_666
N15 Mn5 N100 161.9(2) . .
N15 Mn5 N101 92.4(2) . .
N35 Mn5 O4M 84.9(2) . .
N35 Mn5 N15 101.2(2) . .
N35 Mn5 N25 96.2(3) . 2_666
N35 Mn5 N100 92.2(2) . .
N35 Mn5 N101 165.7(2) . .
N25 Mn5 N100 98.1(2) 2_666 .
N101 Mn5 O4M 92.1(2) . .
N101 Mn5 N25 87.4(2) . 2_666
N101 Mn5 N100 73.5(2) . .
N22 Mn2 N32 89.8(3) 2_666 2_666
N22 Mn2 N41 97.0(3) 2_666 .
N22 Mn2 N12 93.0(3) 2_666 .
N22 Mn2 N40B 168.3(5) 2_666 .
N22 Mn2 N40A 95.8(4) 2_666 .
N22 Mn2 O1MB 85.7(5) 2_666 .
N32 Mn2 N41 94.0(3) 2_666 .
N32 Mn2 N40B 97.9(5) 2_666 .
N32 Mn2 N40A 166.7(5) 2_666 .
N41 Mn2 N40B 73.7(5) . .
N41 Mn2 N40A 73.3(5) . .
N12 Mn2 N32 94.1(3) . 2_666
N12 Mn2 N41 167.1(3) . .
N12 Mn2 N40B 95.2(5) . .
N12 Mn2 N40A 97.7(5) . .
N12 Mn2 O1MB 83.6(7) . .
O1MB Mn2 N32 174.9(5) . 2_666
O1MB Mn2 N41 89.0(7) . .
O1MB Mn2 N40B 86.9(7) . .
O1MA Mn2 N22 174.0(5) . 2_666
O1MA Mn2 N32 85.2(5) . 2_666
O1MA Mn2 N41 86.7(5) . .
O1MA Mn2 N12 84.0(6) . .
O1MA Mn2 N40A 89.8(6) . .
O3M Mn4 N34 176.6(2) . .
N14 Mn4 O3M 85.0(2) . .
N14 Mn4 N24 100.5(2) . .
N14 Mn4 N34 96.1(2) . .
N14 Mn4 N81 91.4(2) . .
N14 Mn4 N80 164.8(2) . .
N24 Mn4 O3M 85.1(2) . .
N24 Mn4 N34 91.5(2) . .
N24 Mn4 N81 165.0(2) . .
N24 Mn4 N80 94.3(2) . .
N81 Mn4 O3M 87.0(2) . .
N81 Mn4 N34 96.2(2) . .
N80 Mn4 O3M 93.1(2) . .
N80 Mn4 N34 86.7(2) . .
N80 Mn4 N81 73.4(2) . .
C31 N31 Mn1 172.0(6) . .
C11 N11 Mn1 170.0(6) . .
C21 N21 Mn1 172.2(6) . .
C4M O4M Mn5 125.5(5) . .
C3M O3M Mn4 125.1(5) . .
C2M O2M Mn3 125.3(5) . .
C14 N14 Mn4 175.8(6) . .
C77 N61 Mn3 123.9(5) . .
C77 N61 C69 119.6(7) . .
C69 N61 Mn3 116.5(5) . .
N31 C31 W3 175.4(6) . .
C24 N24 Mn4 172.5(6) . .
N21 C21 W2 175.4(6) . .
C22 N22 Mn2 159.8(7) . 2_666
C68 N60 Mn3 116.5(5) . .
C60 N60 Mn3 123.1(5) . .
C60 N60 C68 117.4(7) . .
C23 N23 Mn3 177.8(7) . .
C15 N15 Mn5 173.5(7) . .
C13 N13 Mn3 164.4(6) . .
C34 N34 Mn4 164.9(6) . .
N11 C11 W1 175.3(7) . .
C35 N35 Mn5 173.8(6) . .
C33 N33 Mn3 171.5(6) . 2_666
C89 N81 Mn4 117.3(5) . .
C97 N81 Mn4 124.9(6) . .
C97 N81 C89 117.8(7) . .
C80 N80 Mn4 122.9(5) . .
C80 N80 C88 118.7(7) . .
C88 N80 Mn4 116.4(5) . .
N33 C33 W3 179.2(7) . .
C25 N25 Mn5 164.4(6) . 2_666
C100 N100 Mn5 124.5(5) . .
C100 N100 C108 118.1(7) . .
C108 N100 Mn5 117.1(5) . .
N34 C34 W3 175.6(6) . .
N25 C25 W2 175.6(6) . .
N24 C24 W2 178.6(7) . .
C32 N32 Mn2 154.5(7) . 2_666
C117 N101 Mn5 123.6(5) . .
C117 N101 C109 118.0(6) . .
C109 N101 Mn5 117.4(5) . .
N22 C22 W2 174.2(8) . .
N35 C35 W3 176.3(6) . .
N23 C23 W2 178.4(6) . .
N32 C32 W3 173.9(7) . .
N18 C18 W1 179.4(8) . .
N14 C14 W1 175.5(7) . .
N13 C13 W1 174.9(6) . .
C57B N41 Mn2 128.6(10) . .
C57B N41 C49B 114.3(13) . .
C57A N41 Mn2 123.2(10) . .
C57A N41 C49A 119.7(13) . .
C49B N41 Mn2 116.5(8) . .
C49A N41 Mn2 116.9(9) . .
C12 N12 Mn2 161.2(8) . .
N12 C12 W1 172.9(8) . .
N26 C26 W2 178.4(8) . .
N15 C15 W1 178.0(6) . .
N101 C117 C116 123.7(7) . .
N100 C100 C101 123.0(8) . .
N28 C28 W2 178.8(8) . .
N80 C80 C81 122.5(7) . .
N27 C27 W2 177.8(8) . .
N16 C16 W1 177.4(9) . .
N36 C36 W3 179.7(8) . .
N80 C88 C89 115.3(7) . .
N80 C88 C87 120.9(7) . .
C87 C88 C89 123.8(7) . .
N61 C77 C76 123.1(8) . .
C109 C110 C111 121.0(7) . .
N17 C17 W1 178.5(8) . .
N60 C68 C69 114.5(7) . .
N60 C68 C67 121.4(7) . .
C67 C68 C69 124.1(7) . .
N101 C109 C110 121.1(7) . .
N101 C109 C108 115.3(6) . .
C110 C109 C108 123.6(7) . .
N81 C89 C88 115.5(7) . .
N81 C89 C90 121.7(7) . .
C90 C89 C88 122.8(7) . .
N61 C69 C68 116.6(7) . .
N61 C69 C70 120.4(7) . .
C70 C69 C68 123.0(7) . .
N100 C108 C109 115.3(6) . .
N100 C108 C107 122.0(8) . .
C107 C108 C109 122.6(7) . .
N60 C60 C61 124.1(8) . .
C68 C67 C62 121.0(8) . .
N81 C97 C96 124.0(8) . .
C67 C62 C63 119.8(7) . .
C61 C62 C67 115.6(7) . .
C61 C62 C63 124.6(8) . .
C82 C87 C88 120.2(8) . .
N37 C37 W3 176.4(10) . .
C111 C116 C117 119.5(8) . .
N38 C38 W3 178.3(8) . .
C110 C111 C112 120.6(7) . .
C116 C111 C110 116.6(7) . .
C116 C111 C112 122.8(8) . .
C77 C76 C71 119.4(8) . .
C40B N40B Mn2 122.2(19) . .
C40B N40B C48B 121(2) . .
C48B N40B Mn2 116.9(13) . .
C40A N40A Mn2 122.9(14) . .
C40A N40A C48A 120.1(19) . .
C48A N40A Mn2 116.6(13) . .
C87 C82 C81 117.7(8) . .
C87 C82 C83 119.9(8) . .
C81 C82 C83 122.4(8) . .
C60 C61 C62 120.5(8) . .
C69 C70 C71 121.2(8) . .
C62 C63 C64 109.8(7) . .
C65 C63 C62 109.5(7) . .
C65 C63 C64 109.3(8) . .
C66 C63 C62 108.7(8) . .
C66 C63 C65 109.9(8) . .
C66 C63 C64 109.6(9) . .
C89 C90 C91 120.1(8) . .
C91 C96 C97 119.6(8) . .
C80 C81 C82 119.7(8) . .
C76 C71 C70 116.2(8) . .
C76 C71 C72 122.9(8) . .
C70 C71 C72 120.9(8) . .
C108 C107 C102 119.7(8) . .
C90 C91 C92 119.7(9) . .
C96 C91 C90 116.7(8) . .
C96 C91 C92 123.6(9) . .
C82 C83 C84 111.1(8) . .
C86 C83 C82 107.6(8) . .
C86 C83 C84 110.3(9) . .
C85 C83 C82 108.6(8) . .
C85 C83 C86 110.3(8) . .
C85 C83 C84 108.9(9) . .
C100 C101 C102 120.7(9) . .
C50A C51 C52 120.9(10) . .
C56B C51 C52 122.3(12) . .
C56B C51 C50B 118.0(13) . .
C50B C51 C52 119.0(11) . .
C56A C51 C52 122.3(12) . .
C56A C51 C50A 116.0(13) . .
C113 C112 C111 107.6(8) . .
C113 C112 C114 109.9(9) . .
C114 C112 C111 108.7(9) . .
C115 C112 C111 111.8(7) . .
C115 C112 C113 110.6(10) . .
C115 C112 C114 108.4(9) . .
C71 C72 C73 108.5(10) . .
C74 C72 C71 108.8(10) . .
C74 C72 C73 109.3(11) . .
C75 C72 C71 111.1(9) . .
C75 C72 C73 109.8(11) . .
C75 C72 C74 109.2(12) . .
C107 C102 C103 119.2(9) . .
C101 C102 C107 116.5(8) . .
C101 C102 C103 124.3(9) . .
C94 C92 C91 109.3(10) . .
C94 C92 C95 110.0(12) . .
C93 C92 C91 109.8(11) . .
C93 C92 C94 106.7(12) . .
C93 C92 C95 109.6(13) . .
C95 C92 C91 111.3(9) . .
C51 C52 C55A 109.1(11) . .
C51 C52 C54B 108.1(14) . .
C54A C52 C51 107.2(11) . .
C54A C52 C55A 107.1(15) . .
C53A C52 C51 108.5(12) . .
C53A C52 C55A 108.8(16) . .
C53A C52 C54A 115.9(17) . .
C53B C52 C51 111.0(14) . .
C53B C52 C54B 111(2) . .
C53B C52 C55B 117(2) . .
C55B C52 C51 103.7(15) . .
C55B C52 C54B 105(2) . .
C106 C103 C102 108.0(12) . .
C105 C103 C102 108.7(12) . .
C105 C103 C106 108.8(12) . .
C104 C103 C102 110.3(10) . .
C104 C103 C106 110.7(14) . .
C104 C103 C105 110.3(15) . .
C12S O12S C15S 125(2) . .
N40B C40B C41B 123(3) . .
C44A C43A C42A 111.4(18) . .
C44A C43A C46A 108(2) . .
C44A C43A C45A 107.2(19) . .
C46A C43A C42A 105.1(17) . .
C46A C43A C45A 116(2) . .
C45A C43A C42A 108.9(15) . .
N41 C57B C56B 127.8(18) . .
N40A C40A C41A 119.1(18) . .
C42A C47A C48A 119.5(17) . .
N41 C57A C56A 121.1(17) . .
N41 C49B C48B 115.1(13) . .
C50B C49B N41 120.6(15) . .
C50B C49B C48B 124.1(15) . .
C42B C47B C48B 117.8(17) . .
N41 C49A C48A 117.1(13) . .
C50A C49A N41 120.8(16) . .
C50A C49A C48A 122.1(15) . .
N40B C48B C49B 117.3(15) . .
N40B C48B C47B 122.3(17) . .
C47B C48B C49B 120.5(15) . .
C49A C50A C51 119.4(15) . .
C47A C42A C43A 120.5(17) . .
C41A C42A C43A 121.1(18) . .
C41A C42A C47A 118.5(16) . .
C51 C56B C57B 118.2(16) . .
N40A C48A C47A 119.4(18) . .
N40A C48A C49A 115.9(15) . .
C47A C48A C49A 124.5(15) . .
C49B C50B C51 119.5(16) . .
C42A C41A C40A 122.5(17) . .
C47B C42B C41B 117.8(18) . .
C47B C42B C43B 121.2(19) . .
C41B C42B C43B 121(2) . .
C42B C41B C40B 117(2) . .
C42B C43B C45B 99(2) . .
C46B C43B C42B 113(3) . .
C46B C43B C44B 127(3) . .
C46B C43B C45B 98(4) . .
C44B C43B C42B 116(2) . .
C44B C43B C45B 93(3) . .
C51 C56A C57A 121.6(18) . .
C1MB O1MB Mn2 127.8(19) . .
C1MA O1MA Mn2 122.3(17) . .
O12S C12S C13S 111(2) . .
O12S C12S C14S 108(2) . .
C13S C12S C14S 116(3) . .
O12S C15S C16S 109.8(17) . .
O12S C15S C17S 120(2) . .
C16S C15S C17S 111.4(17) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
W2 C21 2.164(7) .
W2 C25 2.167(8) .
W2 C24 2.140(8) .
W2 C22 2.164(8) .
W2 C23 2.157(8) .
W2 C26 2.132(8) .
W2 C28 2.172(8) .
W2 C27 2.186(9) .
W1 C11 2.154(7) .
W1 C18 2.157(7) .
W1 C14 2.152(9) .
W1 C13 2.170(8) .
W1 C12 2.159(9) .
W1 C15 2.161(8) .
W1 C16 2.163(8) .
W1 C17 2.158(9) .
W3 C31 2.162(7) .
W3 C33 2.158(8) .
W3 C34 2.189(8) .
W3 C35 2.147(7) .
W3 C32 2.145(8) .
W3 C36 2.148(9) .
W3 C37 2.180(9) .
W3 C38 2.148(9) .
Mn1 N31 2.184(6) .
Mn1 N31 2.184(6) 2_666
Mn1 N11 2.199(6) 2_666
Mn1 N11 2.199(6) .
Mn1 N21 2.188(6) .
Mn1 N21 2.188(6) 2_666
Mn3 O2M 2.227(6) .
Mn3 N61 2.243(6) .
Mn3 N60 2.224(6) .
Mn3 N23 2.164(7) .
Mn3 N13 2.242(7) .
Mn3 N33 2.163(7) 2_666
Mn5 O4M 2.238(6) .
Mn5 N15 2.172(7) .
Mn5 N35 2.167(7) .
Mn5 N25 2.238(7) 2_666
Mn5 N100 2.240(6) .
Mn5 N101 2.212(6) .
Mn2 N22 2.169(7) 2_666
Mn2 N32 2.178(7) 2_666
Mn2 N41 2.227(7) .
Mn2 N12 2.173(7) .
Mn2 N40B 2.316(19) .
Mn2 N40A 2.303(19) .
Mn2 O1MB 2.173(18) .
Mn2 O1MA 2.169(18) .
Mn4 O3M 2.243(6) .
Mn4 N14 2.159(7) .
Mn4 N24 2.170(7) .
Mn4 N34 2.261(7) .
Mn4 N81 2.232(6) .
Mn4 N80 2.212(6) .
N31 C31 1.124(9) .
N11 C11 1.140(9) .
N21 C21 1.129(9) .
O4M C4M 1.440(10) .
O3M C3M 1.430(10) .
O2M C2M 1.427(10) .
N14 C14 1.136(10) .
N61 C77 1.324(10) .
N61 C69 1.336(10) .
N24 C24 1.156(9) .
N22 C22 1.143(10) .
N60 C68 1.355(10) .
N60 C60 1.311(10) .
N23 C23 1.134(9) .
N15 C15 1.135(9) .
N13 C13 1.144(9) .
N34 C34 1.122(9) .
N35 C35 1.142(9) .
N33 C33 1.145(10) .
N81 C89 1.329(10) .
N81 C97 1.324(10) .
N80 C80 1.337(10) .
N80 C88 1.352(10) .
N25 C25 1.150(10) .
N100 C100 1.333(10) .
N100 C108 1.347(9) .
N32 C32 1.166(10) .
N101 C117 1.325(10) .
N101 C109 1.355(9) .
C18 N18 1.139(10) .
N41 C57B 1.247(19) .
N41 C57A 1.29(2) .
N41 C49B 1.445(17) .
N41 C49A 1.385(16) .
N12 C12 1.143(11) .
N36 C36 1.142(10) .
C26 N26 1.163(10) .
C117 C116 1.382(11) .
N28 C28 1.133(10) .
C100 C101 1.363(12) .
C80 C81 1.368(11) .
N16 C16 1.142(11) .
C27 N27 1.139(10) .
C88 C89 1.495(11) .
C88 C87 1.387(11) .
C77 C76 1.383(11) .
C110 C109 1.377(11) .
C110 C111 1.397(12) .
C17 N17 1.162(12) .
C68 C69 1.492(11) .
C68 C67 1.368(11) .
C109 C108 1.496(11) .
C89 C90 1.396(11) .
C69 C70 1.384(11) .
C108 C107 1.375(11) .
C60 C61 1.350(11) .
C67 C62 1.391(11) .
C97 C96 1.383(12) .
C62 C61 1.382(11) .
C62 C63 1.536(11) .
C87 C82 1.380(11) .
C37 N37 1.116(11) .
C116 C111 1.382(11) .
C38 N38 1.149(11) .
C111 C112 1.540(11) .
C76 C71 1.387(12) .
N40B C40B 1.24(4) .
N40B C48B 1.32(2) .
N40A C40A 1.32(3) .
N40A C48A 1.34(2) .
C65 C63 1.534(12) .
C82 C81 1.388(12) .
C82 C83 1.543(12) .
C70 C71 1.409(12) .
C63 C66 1.528(14) .
C63 C64 1.558(13) .
C90 C91 1.404(12) .
C96 C91 1.367(13) .
C86 C83 1.526(14) .
C71 C72 1.526(12) .
C85 C83 1.513(14) .
C107 C102 1.415(13) .
C113 C112 1.533(15) .
C91 C92 1.532(13) .
C83 C84 1.545(13) .
C101 C102 1.376(13) .
O6S C6S 1.40(2) .
C51 C52 1.570(13) .
C51 C50A 1.43(2) .
C51 C56B 1.34(2) .
C51 C50B 1.41(2) .
C51 C56A 1.36(2) .
C112 C114 1.533(16) .
C112 C115 1.510(13) .
O10S C10S 1.473(19) .
C72 C73 1.546(18) .
C72 C74 1.525(18) .
C72 C75 1.518(15) .
C102 C103 1.561(13) .
C92 C94 1.521(18) .
C92 C93 1.51(2) .
C92 C95 1.522(16) .
C52 C55A 1.60(2) .
C52 C54A 1.57(2) .
C52 C53A 1.46(2) .
C52 C54B 1.58(3) .
C52 C53B 1.48(3) .
C52 C55B 1.56(4) .
O9S C9S 1.51(2) .
C106 C103 1.53(2) .
C103 C105 1.530(16) .
C103 C104 1.509(17) .
O5S C5S 1.437(14) .
O12S C12S 1.402(10) .
O12S C15S 1.448(7) .
C40B C41B 1.44(4) .
C43A C42A 1.56(2) .
C43A C44A 1.48(3) .
C43A C46A 1.48(3) .
C43A C45A 1.52(3) .
C57B C56B 1.39(3) .
C40A C41A 1.40(2) .
C47A C42A 1.34(3) .
C47A C48A 1.42(2) .
C57A C56A 1.42(3) .
C49B C48B 1.50(2) .
C49B C50B 1.36(2) .
C11S O11S 1.39(5) .
C47B C48B 1.43(2) .
C47B C42B 1.39(3) .
C49A C50A 1.38(2) .
C49A C48A 1.49(3) .
C42A C41A 1.32(2) .
C42B C41B 1.42(3) .
C42B C43B 1.51(3) .
C43B C46B 1.28(4) .
C43B C44B 1.42(4) .
C43B C45B 1.61(4) .
O1MB C1MB 1.36(4) .
O1MA C1MA 1.45(3) .
C12S C13S 1.478(10) .
C12S C14S 1.491(10) .
C16S C15S 1.489(10) .
C17S C15S 1.499(9) .
O7S C7S 1.436(18) .
O8S C8S 1.465(19) .
O3S C3S 1.15(6) .
O2S C2S 1.44(7) .
O1S C1S 1.38(2) .
O4S C4S 1.42(2) .
