#------------------------------------------------------------------------------
#$Date: 2020-02-04 21:36:39 +0100 (mar 04 de feb de 2020) $
#$Revision: 247728 $
#$URL: svn://www.crystallography.net/cod/cif/7/70/19/7701982.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_7701982
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         '2(C124 H80 Mn4.5 N32 O4 W3), 6(O), 29(C O)'
_chemical_formula_sum            'C277 H159 Mn9 N64 O43 W6'
_chemical_formula_weight         6669.23
_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   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2019-05-11
_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                89.0040(10)
_cell_angle_beta                 83.0100(10)
_cell_angle_gamma                87.2110(10)
_cell_formula_units_Z            2
_cell_length_a                   24.8236(9)
_cell_length_b                   25.1491(8)
_cell_length_c                   25.8948(9)
_cell_measurement_reflns_used    9672
_cell_measurement_temperature    117(2)
_cell_measurement_theta_max      25.58
_cell_measurement_theta_min      2.53
_cell_volume                     16025.7(10)
_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      117
_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_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0922
_diffrn_reflns_av_unetI/netI     0.0837
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            201199
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.028
_diffrn_reflns_theta_max         25.028
_diffrn_reflns_theta_min         2.254
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.555
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5992
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0852 before and 0.0620 after correction. The Ratio of minimum to maximum transmission is 0.8041. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.382
_exptl_crystal_description       block
_exptl_crystal_F_000             6564
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.11
_refine_diff_density_max         3.069
_refine_diff_density_min         -1.278
_refine_diff_density_rms         0.172
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     3475
_refine_ls_number_reflns         56317
_refine_ls_number_restraints     126
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0943
_refine_ls_R_factor_gt           0.0553
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0534P)²+131.7751P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1234
_refine_ls_wR_factor_ref         0.1397
_reflns_Friedel_coverage         0.000
_reflns_number_gt                39502
_reflns_number_total             56317
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9dt03903a2.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 7701980--7701982.cif.'
_cod_database_code               7701982
_shelx_shelxl_version_number     2017/1
_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   0.766
_shelx_estimated_absorpt_t_min   0.556
_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, All O(H) groups, All O(H,H) groups
2. Restrained distances
 O31S-C31S
 1.4 with sigma of 0.02
 C32S-O32S
 1.4 with sigma of 0.02
 C39S-O39S
 1.4 with sigma of 0.02
 C52S-O52S
 1.4 with sigma of 0.02
 O15S-C15S
 1.4 with sigma of 0.02
 C33S-O33S
 1.4 with sigma of 0.02
 C43S-O43S
 1.4 with sigma of 0.02
 C20S-O20S
 1.4 with sigma of 0.02
 O3M-H3M
 0.87 with sigma of 0.01
 O1M-H1M
 0.87 with sigma of 0.01
 O4M-H4M
 0.87 with sigma of 0.01
 O8M-H8M
 0.87 with sigma of 0.01
 O5M-H5M
 0.87 with sigma of 0.01
 O6M-H6M
 0.87 with sigma of 0.01
 C2N-O2M
 1.4 with sigma of 0.02
 O2M-H2MA
 0.87 with sigma of 0.01
 O2M-H2M
 0.87 with sigma of 0.01
 H2M-O45S
 -2.5 with sigma of 0.02
 C7M-O7M
 1.4 with sigma of 0.02
 O10S-C10S = O11S-C11S
 1.4 with sigma of 0.02
 C9S-O9S
 1.4 with sigma of 0.02
 O24S-C24S
 1.4 with sigma of 0.02
 C36S-O36S
 1.4 with sigma of 0.02
 O38S-C38S
 1.4 with sigma of 0.02
 C40S-O40S
 1.4 with sigma of 0.02
 O49S-C49S
 1.4 with sigma of 0.02
 C26S-O26S
 1.4 with sigma of 0.02
 O50S-C50S
 1.4 with sigma of 0.02
 O35S-C35S
 1.4 with sigma of 0.02
 O34S-C34S
 1.4 with sigma of 0.02
 O42S-C42S
 1.4 with sigma of 0.02
 C23S-O23S
 1.4 with sigma of 0.02
 O46S-C46S
 1.4 with sigma of 0.02
 O21S-C21S
 1.4 with sigma of 0.02
 C22S-O22S
 1.4 with sigma of 0.02
 O53S-C53S
 1.4 with sigma of 0.02
 O36S-C36S
 1.4 with sigma of 0.02
 O33S-C33S
 1.4 with sigma of 0.02
 O51S-C51S
 1.4 with sigma of 0.02
 C29S-O29S
 1.4 with sigma of 0.02
 O16S-C16S
 1.4 with sigma of 0.02
 O23S-C23S
 1.4 with sigma of 0.02
 C24S-O24S
 1.4 with sigma of 0.02
 O8SB-C8S
 1.4 with sigma of 0.02
 C12S-O12S
 1.4 with sigma of 0.02
 O14S-C14S
 1.4 with sigma of 0.02
 O53S-N16A
 -2.8 with sigma of 0.02
 N16A-O53S
 -2.7 with sigma of 0.02
 H507-H2MA_$1
 -2.5 with sigma of 0.02
 O25S-C0AA
 1.4 with sigma of 0.02
 C3M-H3M
 1.917319 with sigma of 0.02
 Mn4A-H3M
 2.826625 with sigma of 0.02
 C1M-H1M
 1.937186 with sigma of 0.02
 Mn2A-H1M
 2.784237 with sigma of 0.02
 C4M-H4M
 1.925893 with sigma of 0.02
 Mn5A-H4M
 2.895203 with sigma of 0.02
 C8M-H8M
 1.908449 with sigma of 0.02
 Mn5B-H8M
 2.825686 with sigma of 0.02
 C5M-H5M
 1.923001 with sigma of 0.02
 Mn2B-H5M
 2.936296 with sigma of 0.02
 C6M-H6M
 1.906655 with sigma of 0.02
 Mn3B-H6M
 2.801448 with sigma of 0.02
 C2M-H2MA
 1.865423 with sigma of 0.02
 Mn3A-H2MA
 2.856665 with sigma of 0.02
 C2N-H2M
 1.911903 with sigma of 0.02
 Mn3A-H2M
 2.786143 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
N31A \\sim C31A: within 1.7A with sigma of 0.02 and sigma for terminal atoms of
0.04
N15B \\sim C15B: within 1.7A with sigma of 0.01 and sigma for terminal atoms of
0.02
O2M \\sim C2N: within 1.7A with sigma of 0.02 and sigma for terminal atoms of
0.04
O7M \\sim C7M: within 1.7A with sigma of 0.02 and sigma for terminal atoms of
0.04
Uanis(C23A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.2
Uanis(C31A) \\sim Ueq: with sigma of 0.002 and sigma for terminal atoms of 0.2
Uanis(C15B) \\sim Ueq: with sigma of 0.002 and sigma for terminal atoms of 0.2
Uanis(C11A) \\sim Ueq: with sigma of 0.002 and sigma for terminal atoms of 0.2
Uanis(C2N) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.2
Uanis(C33B) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.2
4. Others
 Fixed Sof: H2M(0.5) H2MA(0.5) O2S(0.5) O5S(0.5) O6S(0.5) O7S(0.5) O8SA(0.75)
 O8SB(0.25) O9S(0.5) O10S(0.25) O11S(0.25) O15S(0.5) O16S(0.75) O19S(0.5)
 O20S(0.25) O21S(0.25) O22S(0.5) C0AA(0.25) O26S(0.5) O27S(0.5) O31S(0.5)
 O32S(0.5) O33S(0.5) O34S(0.5) O35S(0.5) O36S(0.5) O38S(0.25) O39S(0.25)
 O40S(0.25) O43S(0.5) O44S(0.25) O45S(0.5) O46S(0.5) O49S(0.25) O50S(0.5)
 O52S(0.5) O53S(0.25) C2M(0.5) H2MB(0.5) H2MC(0.5) H2MD(0.5) C2N(0.5) H2NA(0.5)
 H2NB(0.5) H2NC(0.5) C7M(0.4) H7MA(0.4) H7MB(0.4) H7MC(0.4) C7N(0.6) H7NA(0.6)
 H7NB(0.6) H7NC(0.6) C9S(0.5) C10S(0.25) C11S(0.25) C15S(0.5) C16S(0.75)
 C19S(0.5) C20S(0.25) C21S(0.25) C22S(0.5) O25S(0.25) C26S(0.5) C27S(0.5)
 C31S(0.5) C32S(0.5) C33S(0.5) C34S(0.5) C35S(0.5) C36S(0.5) C38S(0.25)
 C39S(0.25) C40S(0.25) C43S(0.5) C44S(0.25) C45S(0.5) C46S(0.5) C49S(0.25)
 C50S(0.5) C52S(0.5) C53S(0.25)
5.a Aromatic/amide H refined with riding coordinates:
 C100(H100), C101(H101), C104(H104), C105(H105), C106(H106), C107(H107),
 C108(H108), C110(H110), C111(H111), C115(H115), C116(H116), C117(H117),
 C118(H118), C119(H119), C120(H120), C121(H121), C200(H200), C201(H201),
 C204(H204), C205(H205), C206(H206), C207(H207), C208(H208), C210(H210),
 C211(H211), C215(H215), C216(H216), C217(H217), C218(H218), C219(H219),
 C220(H220), C221(H221), C300(H300), C301(H301), C304(H304), C305(H305),
 C306(H306), C307(H307), C308(H308), C310(H310), C311(H311), C315(H315),
 C316(H316), C317(H317), C318(H318), C319(H319), C320(H320), C321(H321),
 C400(H400), C401(H401), C404(H404), C405(H405), C406(H406), C407(H407),
 C408(H408), C410(H410), C411(H411), C415(H415), C416(H416), C417(H417),
 C418(H418), C419(H419), C420(H420), C421(H421), C500(H500), C501(H501),
 C504(H504), C505(H505), C506(H506), C507(H507), C508(H508), C510(H510),
 C511(H511), C515(H515), C516(H516), C517(H517), C518(H518), C519(H519),
 C520(H520), C521(H521), C600(H600), C601(H601), C604(H604), C605(H605),
 C606(H606), C607(H607), C608(H608), C610(H610), C611(H611), C615(H615),
 C616(H616), C617(H617), C618(H618), C619(H619), C620(H620), C621(H621),
 C700(H700), C701(H701), C704(H704), C705(H705), C706(H706), C707(H707),
 C708(H708), C710(H710), C711(H711), C715(H715), C716(H716), C717(H717),
 C718(H718), C719(H719), C720(H720), C721(H721), C800(H800), C801(H801),
 C804(H804), C805(H805), C806(H806), C807(H807), C808(H808), C810(H810),
 C811(H811), C815(H815), C816(H816), C817(H817), C818(H818), C819(H819),
 C820(H820), C821(H821)
5.b Idealised Me refined as rotating group:
 C1M(H1MA,H1MB,H1MC), C2M(H2MB,H2MC,H2MD), C2N(H2NA,H2NB,H2NC), C3M(H3MA,H3MB,
 H3MC), C4M(H4MA,H4MB,H4MC), C5M(H5MA,H5MB,H5MC), C6M(H6MA,H6MB,H6MC), C7M(H7MA,
 H7MB,H7MC), C7N(H7NA,H7NB,H7NC), C8M(H8MA,H8MB,H8MC)
;
_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
W1A W 0.87258(2) 0.32794(2) 1.03732(2) 0.01749(8) Uani 1 1 d . . . . .
W1B W 0.56643(2) 0.03382(2) 0.69142(2) 0.01217(7) Uani 1 1 d . . . . .
W2A W 0.83032(2) 0.63988(2) 1.07238(2) 0.01527(8) Uani 1 1 d . . . . .
W2B W 0.37463(2) 0.18810(2) 0.50662(2) 0.01326(8) Uani 1 1 d . . . . .
W3A W 0.92736(2) 0.50599(2) 0.80760(2) 0.01711(8) Uani 1 1 d . . . . .
W3B W 0.33210(2) -0.09358(2) 0.61338(2) 0.01361(8) Uani 1 1 d . . . . .
Mn1A Mn 1.000000 0.500000 1.000000 0.0128(4) Uani 1 2 d S T P . .
Mn1B Mn 0.500000 0.000000 0.500000 0.0117(3) Uani 1 2 d S T P . .
Mn2A Mn 0.85181(5) 0.46426(5) 1.20147(5) 0.0203(3) Uani 1 1 d D . . . .
Mn2B Mn 0.73942(5) -0.02174(5) 0.54706(5) 0.0143(3) Uani 1 1 d D . . . .
Mn3A Mn 0.93345(5) 0.70553(5) 0.88644(5) 0.0192(3) Uani 1 1 d D . . . .
Mn3B Mn 0.58386(5) 0.20770(5) 0.55809(5) 0.0169(3) Uani 1 1 d D . . . .
Mn4A Mn 0.75162(5) 0.48946(5) 0.95720(5) 0.0166(3) Uani 1 1 d D . . . .
Mn4B Mn 0.35768(5) 0.10332(5) 0.70038(5) 0.0165(3) Uani 1 1 d . . . . .
Mn5A Mn 0.98991(5) 0.30057(5) 0.84492(5) 0.0206(3) Uani 1 1 d D . . . .
Mn5B Mn 0.51455(5) -0.17666(5) 0.68926(5) 0.0152(3) Uani 1 1 d D . . . .
O1 O 0.4125(5) 0.1823(4) 0.0117(4) 0.094(3) Uiso 1 1 d . . . . .
O1M O 0.7644(3) 0.4600(3) 1.1966(3) 0.0345(16) Uani 1 1 d D . . . .
H1M H 0.7481(12) 0.4303(7) 1.195(4) 0.052 Uiso 1 1 d DR . . . .
O1S O 0.6921(5) 0.9469(5) 0.9260(5) 0.100(4) Uiso 1 1 d . . . . .
O2M O 0.9946(3) 0.7249(3) 0.8183(3) 0.0338(16) Uani 1 1 d D U . . .
H2M H 1.0110(11) 0.6946(7) 0.8054(10) 0.051 Uiso 0.5 1 d DR . . A 1
H2MA H 1.0191(8) 0.7489(8) 0.8195(9) 0.051 Uiso 0.5 1 d DR . . B 2
O2S O 0.0635(7) 0.7988(6) 0.8377(6) 0.050(4) Uiso 0.5 1 d . . . C 2
O3M O 0.6836(3) 0.4657(3) 1.0172(2) 0.0350(16) Uani 1 1 d D . . . .
H3M H 0.6516(12) 0.459(3) 1.0082(13) 0.052 Uiso 1 1 d DR . . . .
O3S O 0.2876(3) 0.6302(3) 0.8038(3) 0.059(2) Uiso 1 1 d . . . . .
O4M O 1.0356(3) 0.2937(3) 0.7650(3) 0.046(2) Uani 1 1 d D . . . .
H4M H 1.042(4) 0.2661(12) 0.7447(19) 0.070 Uiso 1 1 d DR . . . .
O4S O 0.3903(3) 0.2875(3) 0.9991(3) 0.0416(18) Uiso 1 1 d . . . . .
O5M O 0.7786(2) 0.0585(2) 0.5529(2) 0.0208(13) Uani 1 1 d D . . . .
H5M H 0.8113(9) 0.0664(9) 0.539(3) 0.031 Uiso 1 1 d DR . . . .
O5S O 0.4296(6) 0.4905(6) 0.4836(6) 0.049(4) Uiso 0.5 1 d . . . . .
O6M O 0.5384(3) 0.2568(2) 0.6193(3) 0.0319(15) Uani 1 1 d D . . . .
H6M H 0.544(2) 0.2903(12) 0.624(3) 0.048 Uiso 1 1 d DR . . . .
O6S O 0.3864(8) 0.5715(7) 0.4194(7) 0.069(5) Uiso 0.5 1 d . . . D 1
O7M O 0.3523(3) 0.1734(2) 0.7497(3) 0.0331(16) Uani 1 1 d D U . . .
O7S O 0.2981(8) 0.5469(7) 0.3785(7) 0.070(5) Uiso 0.5 1 d . . . E 2
O8M O 0.4781(3) -0.2557(2) 0.6827(2) 0.0291(15) Uani 1 1 d D . . . .
H8M H 0.4969(11) -0.2829(13) 0.668(3) 0.044 Uiso 1 1 d DR . . . .
O8SA O 0.2660(6) 0.1290(5) 0.0129(5) 0.080(4) Uiso 0.75 1 d . . . F 1
O8SB O 0.3105(10) 0.1592(11) 0.0579(11) 0.047(8) Uiso 0.25 1 d D . . F 2
O9S O 0.3775(8) 0.1289(8) 0.1138(8) 0.087(6) Uiso 0.5 1 d D . . G 1
O10S O 0.4899(10) 0.0742(10) 0.1078(10) 0.032(6) Uiso 0.25 1 d D . . H 2
O11S O 0.5219(11) 0.0482(11) 0.0083(10) 0.039(7) Uiso 0.25 1 d D . . I 1
O12S O 0.3982(4) 0.5778(4) 0.0214(4) 0.070(3) Uiso 1 1 d D . . . .
O13S O 0.5362(5) 0.6641(4) 0.0648(4) 0.088(3) Uiso 1 1 d . . . . .
O14S O 0.6721(4) 0.8390(4) 0.1486(4) 0.075(3) Uiso 1 1 d D . . . .
O15S O 0.5870(9) 0.6085(9) 0.1455(9) 0.099(7) Uiso 0.5 1 d D . . . .
O16S O 0.1342(7) 0.3256(6) 0.3577(6) 0.107(5) Uiso 0.75 1 d D . . J 1
O17S O 0.2537(3) 0.7768(3) 0.1187(3) 0.0334(16) Uiso 1 1 d . . . . .
O18S O 0.2750(6) 0.3611(6) 0.3631(6) 0.141(5) Uiso 1 1 d . . . K 2
O19S O 0.1395(11) 0.4794(10) 0.3856(11) 0.118(9) Uiso 0.5 1 d . . . L 2
O20S O 0.1894(17) 0.5243(15) 0.4426(15) 0.072(11) Uiso 0.25 1 d D . . M 1
O21S O 0.246(3) 0.510(2) 0.451(2) 0.15(2) Uiso 0.25 1 d D . . N 2
O22S O 0.3581(7) 0.4208(6) 0.5138(6) 0.057(4) Uiso 0.5 1 d D . . O 1
O23S O 0.5242(8) 0.4612(8) 0.4353(8) 0.197(8) Uiso 1 1 d D . . . .
O24S O 0.4652(4) 0.6383(4) 0.3955(4) 0.088(3) Uiso 1 1 d D . . . .
C0AA C 0.7298(15) 0.6759(14) 0.2971(15) 0.029(8) Uiso 0.25 1 d D . . P 1
O26S O 0.7351(12) 0.7250(12) 0.3169(12) 0.146(11) Uiso 0.5 1 d D . . Q 2
O27S O 0.8046(10) 0.7359(9) 0.3364(9) 0.099(7) Uiso 0.5 1 d . . . R 1
O28S O 0.8751(4) 0.7769(4) 0.2572(4) 0.083(3) Uiso 1 1 d . . . . .
O29S O 0.2802(4) 0.7244(4) 0.7447(4) 0.079(3) Uiso 1 1 d D . . . .
O30S O 0.5298(4) 0.6597(4) 0.6376(4) 0.081(3) Uiso 1 1 d . . . . .
O31S O 0.5701(8) 0.5703(8) 0.6910(8) 0.079(6) Uiso 0.5 1 d D . . S 1
O32S O 0.4814(8) 0.5166(7) 0.7498(7) 0.073(5) Uiso 0.5 1 d D . . T 2
O33S O 0.4867(9) 0.4195(9) 0.7706(9) 0.093(7) Uiso 0.5 1 d D . . U 1
O34S O 0.9097(13) 0.1394(12) 0.3344(12) 0.142(10) Uiso 0.5 1 d D . . V 1
O35S O 0.8355(9) 0.1533(9) 0.2488(9) 0.102(7) Uiso 0.5 1 d D . . . .
O36S O 0.2217(15) 0.1240(15) 0.8775(15) 0.184(15) Uiso 0.5 1 d D . . W 2
O37S O 0.1847(5) 0.1208(5) 0.9472(5) 0.110(4) Uiso 1 1 d . . . X 1
O38S O 0.4177(16) 0.1089(15) 0.8893(14) 0.072(11) Uiso 0.25 1 d D . . Y 3
O39S O 0.4607(11) 0.1132(11) 0.9393(11) 0.038(7) Uiso 0.25 1 d D . . Z 1
O40S O 0.4995(11) 0.1750(11) 0.8553(11) 0.041(7) Uiso 0.25 1 d D . . A 2
O41S O 0.4965(4) 0.4304(4) 0.9650(4) 0.070(3) Uiso 1 1 d . . . . .
O42S O 0.7365(3) 0.4652(3) 0.7147(3) 0.059(2) Uiso 1 1 d D . . . .
O43S O 1.0104(8) 0.4930(8) 0.5862(8) 0.073(5) Uiso 0.5 1 d D . . B 1
O44S O 1.0210(18) 0.5918(18) 0.6045(18) 0.090(13) Uiso 0.25 1 d . . . C 2
O45S O 0.9853(12) 0.6962(12) 0.7180(11) 0.134(10) Uiso 0.5 1 d D . . D 1
O46S O 0.3772(9) 0.9635(8) 0.0582(8) 0.088(6) Uiso 0.5 1 d D . . . .
O47S O 0.2603(3) 1.0129(3) 0.1683(3) 0.0368(16) Uiso 1 1 d . . . . .
O48S O 0.1524(3) 0.9206(3) 0.5322(3) 0.0429(18) Uiso 1 1 d . . . . .
O49S O -0.0086(11) 0.7631(11) 0.6479(11) 0.043(7) Uiso 0.25 1 d D . . E 2
O50S O 0.1355(9) 0.2085(8) 0.5840(8) 0.090(6) Uiso 0.5 1 d D . . F 2
O51S O 0.1119(5) 0.2087(5) 0.4796(5) 0.114(4) Uiso 1 1 d D . . . .
O52S O 0.0121(8) 0.6496(8) 0.5080(8) 0.073(5) Uiso 0.5 1 d D . . . .
O53S O 0.948(2) 0.138(2) 0.9969(19) 0.15(2) Uiso 0.25 1 d D . . . .
N11A N 0.9450(3) 0.4346(3) 1.0184(3) 0.0197(16) Uani 1 1 d . . . . .
N11B N 0.5198(3) 0.0141(3) 0.5797(2) 0.0147(14) Uani 1 1 d . . . . .
N12A N 0.8634(3) 0.3980(3) 1.1454(3) 0.0249(17) Uani 1 1 d . . . . .
N12B N 0.6727(3) 0.0038(3) 0.6052(3) 0.0197(16) Uani 1 1 d . . . . .
N13A N 0.9949(3) 0.3029(3) 1.0723(3) 0.0243(17) Uani 1 1 d . . . . .
N13B N 0.5838(3) 0.1414(3) 0.6147(3) 0.0216(16) Uani 1 1 d . . . . .
N14A N 0.7989(3) 0.4244(3) 0.9880(3) 0.0230(17) Uani 1 1 d . . . . .
N14B N 0.4434(3) 0.0894(3) 0.7043(3) 0.0202(16) Uani 1 1 d . . . . .
N15A N 0.9470(3) 0.3054(3) 0.9248(3) 0.0281(18) Uani 1 1 d . . . . .
N15B N 0.5486(3) -0.0953(3) 0.6912(3) 0.0186(15) Uani 1 1 d . U . . .
N16A N 0.8873(5) 0.2018(5) 1.0703(6) 0.099(5) Uani 1 1 d D . . . .
N16B N 0.5048(3) -0.0033(3) 0.8065(3) 0.0284(18) Uani 1 1 d . . . . .
N17A N 0.7519(4) 0.3096(4) 1.1026(3) 0.044(2) Uani 1 1 d . . . . .
N17B N 0.5762(3) 0.1330(3) 0.7704(3) 0.035(2) Uani 1 1 d . . . . .
N18A N 0.7981(4) 0.2717(4) 0.9582(4) 0.046(2) Uani 1 1 d . . . . .
N18B N 0.6672(3) -0.0042(3) 0.7584(3) 0.0258(17) Uani 1 1 d . . . . .
N21A N 0.9324(3) 0.5598(3) 1.0219(3) 0.0206(16) Uani 1 1 d . . . . .
N21B N 0.4410(3) 0.0710(3) 0.5042(3) 0.0185(15) Uani 1 1 d . . . . .
N22A N 0.8459(3) 0.5356(3) 1.1509(3) 0.0268(18) Uani 1 1 d . . . . .
N22B N 0.2977(3) 0.0985(3) 0.4640(3) 0.0198(16) Uani 1 1 d . . . . .
N23A N 0.8745(3) 0.6824(3) 0.9548(3) 0.0284(18) Uani 1 1 d . . . . .
N23B N 0.3647(3) -0.1651(3) 0.5074(3) 0.0216(16) Uani 1 1 d . . . . .
N24A N 0.7724(3) 0.5481(3) 1.0110(3) 0.0280(18) Uani 1 1 d . . . . .
N24B N 0.3686(3) 0.1514(3) 0.6300(3) 0.0223(16) Uani 1 1 d . . . . .
N25A N 0.9356(3) 0.6742(3) 1.1292(3) 0.0270(18) Uani 1 1 d . . . . .
N25B N 0.4413(3) 0.1878(3) 0.3877(3) 0.0207(16) Uani 1 1 d . . . . .
N26A N 0.7132(3) 0.6869(3) 1.0368(3) 0.034(2) Uani 1 1 d . . . . .
N26B N 0.3063(3) 0.2623(3) 0.4271(3) 0.0296(18) Uani 1 1 d . . . . .
N27A N 0.8308(4) 0.7713(3) 1.0795(4) 0.043(2) Uani 1 1 d . . . . .
N27B N 0.3798(4) 0.3111(3) 0.5476(4) 0.049(3) Uani 1 1 d . . . . .
N28A N 0.7608(4) 0.6660(4) 1.1866(4) 0.057(3) Uani 1 1 d . . . . .
N28B N 0.2514(3) 0.2123(3) 0.5688(3) 0.037(2) Uani 1 1 d . . . . .
N31A N 0.9768(3) 0.4983(3) 0.9204(3) 0.0207(16) Uani 1 1 d . U . . .
N31B N 0.4366(3) -0.0489(3) 0.5376(3) 0.0199(16) Uani 1 1 d . . . . .
N32A N 1.0591(3) 0.5293(3) 0.7913(3) 0.0263(17) Uani 1 1 d . . . . .
N32B N 0.2874(3) -0.0145(3) 0.5232(3) 0.0210(16) Uani 1 1 d . . . . .
N33A N 0.9318(3) 0.6268(3) 0.8539(3) 0.0280(18) Uani 1 1 d . . . . .
N33B N 0.5031(3) 0.2017(3) 0.5279(3) 0.0191(16) Uani 1 1 d . . . . .
N34A N 0.8200(3) 0.5115(3) 0.8971(3) 0.0217(16) Uani 1 1 d . . . . .
N34B N 0.3527(3) 0.0262(3) 0.6565(3) 0.0216(16) Uani 1 1 d . . . . .
N35A N 0.9589(4) 0.3783(3) 0.8258(3) 0.034(2) Uani 1 1 d . . . . .
N35B N 0.4415(3) -0.1413(3) 0.6625(3) 0.0254(17) Uani 1 1 d . . . . .
N36A N 0.9724(4) 0.4620(4) 0.6895(4) 0.048(2) Uani 1 1 d . . . . .
N36B N 0.3028(3) -0.2171(3) 0.6497(3) 0.035(2) Uani 1 1 d . . . . .
N37A N 0.8714(5) 0.5923(4) 0.7305(4) 0.072(4) Uani 1 1 d . . . . .
N37B N 0.1985(4) -0.0883(6) 0.6269(4) 0.084(5) Uani 1 1 d . . . . .
N38A N 0.8276(4) 0.4404(5) 0.7681(4) 0.062(3) Uani 1 1 d . . . . .
N38B N 0.3001(4) -0.0979(3) 0.7412(3) 0.040(2) Uani 1 1 d . . . . .
N100 N 0.8415(3) 0.4063(3) 1.2697(3) 0.0193(15) Uani 1 1 d . . . . .
N101 N 0.8368(3) 0.5133(3) 1.2746(3) 0.0223(16) Uani 1 1 d . . . . .
N200 N 0.9176(3) 0.7908(3) 0.9105(3) 0.0213(16) Uani 1 1 d . . . . .
N201 N 0.8715(3) 0.7393(3) 0.8384(3) 0.0205(16) Uani 1 1 d . . . . .
N300 N 0.6828(3) 0.5336(2) 0.9257(2) 0.0152(14) Uani 1 1 d . . . . .
N301 N 0.7251(3) 0.4369(3) 0.8968(3) 0.0192(15) Uani 1 1 d . . . . .
N400 N 0.9225(3) 0.2579(3) 0.8149(3) 0.0184(15) Uani 1 1 d . . . . .
N401 N 1.0094(3) 0.2137(3) 0.8554(3) 0.0252(17) Uani 1 1 d . . . . .
N500 N 0.7887(3) -0.0456(2) 0.6111(2) 0.0153(14) Uani 1 1 d . . . . .
N501 N 0.8219(3) -0.0475(3) 0.5076(3) 0.0157(15) Uani 1 1 d . . . . .
N600 N 0.6601(3) 0.2384(2) 0.5856(3) 0.0176(15) Uani 1 1 d . . . . .
N601 N 0.6061(3) 0.2803(3) 0.5098(3) 0.0238(17) Uani 1 1 d . . . . .
N700 N 0.2682(3) 0.1002(3) 0.7080(3) 0.0211(16) Uani 1 1 d . . . . .
N701 N 0.3351(3) 0.0532(3) 0.7703(3) 0.0193(15) Uani 1 1 d . . . . .
N800 N 0.4785(3) -0.1776(3) 0.7736(3) 0.0194(16) Uani 1 1 d . . . . .
N801 N 0.5751(3) -0.2236(2) 0.7314(2) 0.0143(14) Uani 1 1 d . . . . .
C1M C 0.7252(7) 0.5047(6) 1.1910(7) 0.102(6) Uani 1 1 d D . . . .
H1MA H 0.719196 0.508770 1.154446 0.153 Uiso 1 1 calc GR . . . .
H1MB H 0.739466 0.537485 1.202778 0.153 Uiso 1 1 calc GR . . . .
H1MC H 0.690722 0.497721 1.212204 0.153 Uiso 1 1 calc GR . . . .
C2M C 1.0220(13) 0.6849(9) 0.7860(10) 0.086(12) Uani 0.5 1 d D . . G 2
H2MB H 1.035356 0.655906 0.807584 0.129 Uiso 0.5 1 calc GR . . G 2
H2MC H 1.052797 0.699996 0.764254 0.129 Uiso 0.5 1 calc GR . . G 2
H2MD H 0.996946 0.670933 0.763636 0.129 Uiso 0.5 1 calc GR . . G 2
C2N C 1.0484(9) 0.7513(11) 0.8205(13) 0.110(12) Uani 0.5 1 d D U . G 1
H2NA H 1.042856 0.780773 0.845061 0.164 Uiso 0.5 1 calc GR . . G 1
H2NB H 1.061736 0.764850 0.785824 0.164 Uiso 0.5 1 calc GR . . G 1
H2NC H 1.075063 0.725032 0.831947 0.164 Uiso 0.5 1 calc GR . . G 1
C3M C 0.6880(6) 0.4421(7) 1.0669(5) 0.086(5) Uani 1 1 d D . . . .
H3MA H 0.686451 0.403368 1.064556 0.129 Uiso 1 1 calc GR . . . .
H3MB H 0.657990 0.455804 1.091945 0.129 Uiso 1 1 calc GR . . . .
H3MC H 0.722664 0.450869 1.078382 0.129 Uiso 1 1 calc GR . . . .
C4M C 1.0551(6) 0.3404(5) 0.7375(5) 0.074(4) Uani 1 1 d D . . . .
H4MA H 1.081765 0.329857 0.707979 0.111 Uiso 1 1 calc GR . . . .
H4MB H 1.072131 0.362645 0.760981 0.111 Uiso 1 1 calc GR . . . .
H4MC H 1.024505 0.360618 0.724695 0.111 Uiso 1 1 calc GR . . . .
C5M C 0.7462(4) 0.1077(3) 0.5578(3) 0.025(2) Uani 1 1 d D . . . .
H5MA H 0.737914 0.119725 0.523291 0.037 Uiso 1 1 calc GR . . . .
H5MB H 0.766322 0.134742 0.573007 0.037 Uiso 1 1 calc GR . . . .
H5MC H 0.712228 0.101916 0.580285 0.037 Uiso 1 1 calc GR . . . .
C6M C 0.4890(5) 0.2435(4) 0.6489(4) 0.048(3) Uani 1 1 d D . . . .
H6MA H 0.458732 0.252111 0.628717 0.072 Uiso 1 1 calc GR . . . .
H6MB H 0.483852 0.263878 0.681193 0.072 Uiso 1 1 calc GR . . . .
H6MC H 0.490210 0.205346 0.657262 0.072 Uiso 1 1 calc GR . . . .
C7M C 0.331(2) 0.2218(13) 0.7320(18) 0.121(14) Uani 0.4 1 d D U . H 2
H7MA H 0.328835 0.219752 0.694579 0.182 Uiso 0.4 1 calc GR . . H 2
H7MB H 0.354956 0.250277 0.738492 0.182 Uiso 0.4 1 calc GR . . H 2
H7MC H 0.294800 0.229351 0.750465 0.182 Uiso 0.4 1 calc GR . . H 2
C7N C 0.3881(12) 0.2131(11) 0.7438(11) 0.092(9) Uani 0.6 1 d . . . H 1
H7NA H 0.420268 0.202555 0.760727 0.138 Uiso 0.6 1 calc GR . . H 1
H7NB H 0.370805 0.245682 0.759819 0.138 Uiso 0.6 1 calc GR . . H 1
H7NC H 0.398949 0.219693 0.706688 0.138 Uiso 0.6 1 calc GR . . H 1
C8M C 0.4225(4) -0.2669(4) 0.6900(5) 0.048(3) Uani 1 1 d D . . . .
H8MA H 0.407899 -0.264458 0.656479 0.072 Uiso 1 1 calc GR . . . .
H8MB H 0.402599 -0.241071 0.714052 0.072 Uiso 1 1 calc GR . . . .
H8MC H 0.418272 -0.302899 0.704529 0.072 Uiso 1 1 calc GR . . . .
C8S C 0.2662(6) 0.1812(5) 0.0313(5) 0.065(4) Uiso 1 1 d D . . . .
C9S C 0.4178(9) 0.0996(9) 0.1351(9) 0.042(5) Uiso 0.5 1 d D . . G 1
C10S C 0.4374(16) 0.099(2) 0.107(3) 0.080(18) Uiso 0.25 1 d D . . H 2
C11A C 0.9208(3) 0.3979(3) 1.0228(3) 0.0166(17) Uani 1 1 d . U . . .
C11B C 0.5340(3) 0.0187(3) 0.6184(3) 0.0133(17) Uani 1 1 d . . . . .
C11S C 0.537(2) 0.031(2) 0.0582(15) 0.074(16) Uiso 0.25 1 d D . . I 1
C12A C 0.8661(4) 0.3713(3) 1.1095(4) 0.023(2) Uani 1 1 d . . . . .
C12B C 0.6364(3) 0.0131(3) 0.6354(3) 0.0168(18) Uani 1 1 d . . . . .
C12S C 0.3843(6) 0.6333(5) 0.0320(6) 0.078(4) Uiso 1 1 d D . . . .
C13A C 0.9521(4) 0.3113(3) 1.0609(3) 0.023(2) Uani 1 1 d . . . . .
C13B C 0.5793(3) 0.1043(3) 0.6434(3) 0.0154(17) Uani 1 1 d . . . . .
C13S C 0.4982(10) 0.7020(10) 0.0913(10) 0.144(8) Uiso 1 1 d . . . . .
C14A C 0.8241(3) 0.3906(3) 1.0063(3) 0.0170(18) Uani 1 1 d . . . . .
C14B C 0.4859(3) 0.0701(3) 0.6987(3) 0.0159(17) Uani 1 1 d . . . . .
C14S C 0.6836(6) 0.7913(5) 0.1191(6) 0.076(4) Uiso 1 1 d D . . . .
C15A C 0.9218(4) 0.3125(3) 0.9640(3) 0.0207(19) Uani 1 1 d . . . . .
C15B C 0.5559(3) -0.0515(3) 0.6891(3) 0.0125(16) Uani 1 1 d . U . . .
C15S C 0.6418(10) 0.6176(12) 0.1466(12) 0.081(9) Uiso 0.5 1 d D . . . .
C16A C 0.8808(5) 0.2456(5) 1.0589(6) 0.070(5) Uani 1 1 d . . . . .
C16B C 0.5265(4) 0.0097(3) 0.7666(3) 0.022(2) Uani 1 1 d . . . . .
C16S C 0.1826(9) 0.3444(9) 0.3371(9) 0.097(7) Uiso 0.75 1 d D . . J 1
C17A C 0.7935(4) 0.3151(4) 1.0804(4) 0.031(2) Uani 1 1 d . . . . .
C17B C 0.5735(3) 0.0993(3) 0.7420(3) 0.0174(18) Uani 1 1 d . . . . .
C17S C 0.2445(5) 0.8313(4) 0.1043(4) 0.042(3) Uiso 1 1 d . . . . .
C18A C 0.8240(4) 0.2896(4) 0.9862(4) 0.030(2) Uani 1 1 d . . . . .
C18B C 0.6323(3) 0.0083(3) 0.7350(3) 0.0169(18) Uani 1 1 d . . . . .
C18S C 0.2438(6) 0.3191(6) 0.3564(6) 0.067(4) Uiso 1 1 d . . . K 2
C19S C 0.1515(14) 0.5097(13) 0.4287(13) 0.081(9) Uiso 0.5 1 d . . . L 2
C20S C 0.140(2) 0.550(3) 0.461(3) 0.10(2) Uiso 0.25 1 d D . . M 1
C21A C 0.8978(3) 0.5879(3) 1.0387(3) 0.0174(18) Uani 1 1 d . . . . .
C21B C 0.4171(3) 0.1109(3) 0.5046(3) 0.0166(18) Uani 1 1 d . . . . .
C21S C 0.275(3) 0.461(3) 0.460(3) 0.10(2) Uiso 0.25 1 d D . . N 2
C22A C 0.8389(4) 0.5717(3) 1.1237(3) 0.0218(19) Uani 1 1 d . . . . .
C22B C 0.3239(3) 0.1304(3) 0.4782(3) 0.0169(18) Uani 1 1 d . . . . .
C22S C 0.3169(13) 0.4227(15) 0.4806(13) 0.105(12) Uiso 0.5 1 d D . . O 1
C23A C 0.8580(4) 0.6677(3) 0.9952(4) 0.023(2) Uani 1 1 d . U . . .
C23B C 0.4588(4) 0.1982(3) 0.5202(3) 0.0181(18) Uani 1 1 d . . . . .
C23S C 0.5368(9) 0.4703(9) 0.3794(8) 0.129(7) Uiso 1 1 d D . . . .
C24A C 0.7923(3) 0.5792(3) 1.0340(3) 0.0207(19) Uani 1 1 d . . . . .
C24B C 0.3725(3) 0.1649(3) 0.5868(3) 0.0164(18) Uani 1 1 d . . . . .
C24S C 0.4976(9) 0.6210(10) 0.4354(8) 0.147(9) Uiso 1 1 d D . . . .
C25A C 0.8992(4) 0.6611(3) 1.1099(3) 0.022(2) Uani 1 1 d . . . . .
C25B C 0.4194(3) 0.1880(3) 0.4296(3) 0.0182(19) Uani 1 1 d . . . . .
O25S O 0.698(2) 0.7176(18) 0.279(2) 0.125(18) Uiso 0.25 1 d D . . P 1
C26A C 0.7536(4) 0.6709(3) 1.0501(3) 0.023(2) Uani 1 1 d . . . . .
C26B C 0.3296(4) 0.2362(3) 0.4547(3) 0.0203(19) Uani 1 1 d . . . . .
C26S C 0.7825(12) 0.7126(12) 0.2814(12) 0.081(9) Uiso 0.5 1 d D . . Q 2
C27A C 0.8299(4) 0.7264(3) 1.0778(4) 0.028(2) Uani 1 1 d . . . . .
C27B C 0.3786(4) 0.2684(4) 0.5340(4) 0.027(2) Uani 1 1 d . . . . .
C27S C 0.8486(15) 0.7552(14) 0.3625(14) 0.098(11) Uiso 0.5 1 d . . . R 1
C28A C 0.7836(4) 0.6567(4) 1.1470(4) 0.032(2) Uani 1 1 d . . . . .
C28B C 0.2939(4) 0.2045(4) 0.5471(3) 0.025(2) Uani 1 1 d . . . . .
C28S C 0.8389(8) 0.7953(8) 0.2197(8) 0.110(6) Uiso 1 1 d . . . . .
C29S C 0.2908(6) 0.7635(5) 0.7813(5) 0.072(4) Uiso 1 1 d D . . . .
C30S C 0.5586(6) 0.6627(6) 0.5870(6) 0.071(4) Uiso 1 1 d . . . . .
C31A C 0.9591(3) 0.4993(3) 0.8817(3) 0.0156(17) Uani 1 1 d . U . . .
C31B C 0.4016(3) -0.0637(3) 0.5645(3) 0.0131(17) Uani 1 1 d . . . . .
C31S C 0.6132(11) 0.6061(11) 0.6865(12) 0.074(8) Uiso 0.5 1 d D . . S 1
C32A C 1.0132(4) 0.5213(3) 0.7941(3) 0.0210(19) Uani 1 1 d . . . . .
C32B C 0.3028(3) -0.0421(3) 0.5548(3) 0.0131(17) Uani 1 1 d . . . . .
C32S C 0.4279(11) 0.5283(14) 0.7720(14) 0.099(11) Uiso 0.5 1 d D . . T 2
C33A C 0.9308(4) 0.5855(3) 0.8376(3) 0.023(2) Uani 1 1 d . . . . .
C33B C 0.3499(3) -0.1431(3) 0.5447(3) 0.0150(17) Uani 1 1 d . U . . .
C33S C 0.4956(16) 0.3680(11) 0.7534(15) 0.106(12) Uiso 0.5 1 d D . . U 1
C34A C 0.8566(4) 0.5101(3) 0.8653(3) 0.0187(19) Uani 1 1 d . . . . .
C34B C 0.3439(3) -0.0152(3) 0.6429(3) 0.0200(19) Uani 1 1 d . . . . .
C34S C 0.9323(17) 0.1847(14) 0.3543(16) 0.118(14) Uiso 0.5 1 d D . . V 1
C35A C 0.9482(4) 0.4233(4) 0.8204(3) 0.024(2) Uani 1 1 d . . . . .
C35B C 0.4044(4) -0.1246(3) 0.6438(3) 0.0190(19) Uani 1 1 d . . . . .
C35S C 0.8915(11) 0.1466(13) 0.2451(13) 0.086(10) Uiso 0.5 1 d D . . . .
C36A C 0.9571(4) 0.4773(4) 0.7300(4) 0.033(2) Uani 1 1 d . . . . .
C36B C 0.3120(4) -0.1747(4) 0.6366(3) 0.025(2) Uani 1 1 d . . . . .
C36S C 0.2622(16) 0.0986(16) 0.9053(16) 0.118(13) Uiso 0.5 1 d D . . W 2
C37A C 0.8913(5) 0.5619(4) 0.7580(4) 0.041(3) Uani 1 1 d . . . . .
C37B C 0.2453(4) -0.0899(5) 0.6221(4) 0.042(3) Uani 1 1 d . . . . .
C37S C 0.2099(6) 0.0879(6) 0.9076(6) 0.065(4) Uiso 1 1 d . . . X 1
C38A C 0.8628(4) 0.4636(4) 0.7810(4) 0.036(2) Uani 1 1 d . . . . .
C38B C 0.3105(4) -0.0954(3) 0.6975(4) 0.025(2) Uani 1 1 d . . . . .
C38S C 0.420(3) 0.074(2) 0.9304(19) 0.076(17) Uiso 0.25 1 d D . . Y 3
C39S C 0.460(4) 0.134(4) 0.889(2) 0.15(4) Uiso 0.25 1 d D . . Z 1
C40S C 0.4640(19) 0.1344(17) 0.856(2) 0.061(14) Uiso 0.25 1 d D . . A 2
C41S C 0.4672(7) 0.4726(7) 0.9419(7) 0.097(5) Uiso 1 1 d . . . . .
C42S C 0.7272(6) 0.5178(5) 0.7359(6) 0.074(4) Uiso 1 1 d D . . . .
C43S C 1.016(2) 0.5427(14) 0.608(2) 0.16(2) Uiso 0.5 1 d D . . B 1
C44S C 1.017(2) 0.603(2) 0.655(2) 0.059(13) Uiso 0.25 1 d . . . C 2
C45S C 1.0106(16) 0.6400(15) 0.7042(15) 0.105(12) Uiso 0.5 1 d . . . D 1
C46S C 0.3938(9) 0.9420(9) 0.1052(8) 0.044(5) Uiso 0.5 1 d D . . . .
C47S C 0.2366(5) 0.9637(5) 0.1656(4) 0.047(3) Uiso 1 1 d . . . . .
C48S C 0.0956(5) 0.9165(5) 0.5463(5) 0.052(3) Uiso 1 1 d . . . . .
C49S C 0.0341(16) 0.7961(17) 0.6366(19) 0.052(12) Uiso 0.25 1 d D . . E 2
C50S C 0.1064(12) 0.2537(10) 0.6091(12) 0.077(9) Uiso 0.5 1 d D . . F 2
C51S C 0.1670(7) 0.1961(8) 0.4682(8) 0.107(6) Uiso 1 1 d D . . . .
C52S C 0.0447(17) 0.6213(17) 0.4692(15) 0.142(17) Uiso 0.5 1 d D . . . .
C53S C 0.915(3) 0.171(3) 0.969(3) 0.12(3) Uiso 0.25 1 d D . . . .
C100 C 0.8381(4) 0.3543(3) 1.2671(4) 0.026(2) Uani 1 1 d . . . . .
H100 H 0.837266 0.339170 1.233814 0.031 Uiso 1 1 calc R . . . .
C101 C 0.8358(4) 0.3201(4) 1.3101(4) 0.029(2) Uani 1 1 d . . . . .
H101 H 0.833628 0.282854 1.305783 0.035 Uiso 1 1 calc R . . . .
C102 C 0.8367(4) 0.3406(3) 1.3590(3) 0.0214(19) Uani 1 1 d . . . . .
C103 C 0.8353(4) 0.3039(3) 1.4050(3) 0.024(2) Uani 1 1 d . . . . .
C104 C 0.7947(4) 0.2668(4) 1.4133(4) 0.030(2) Uani 1 1 d . . . . .
H104 H 0.767477 0.266748 1.390478 0.037 Uiso 1 1 calc R . . . .
C105 C 0.7934(5) 0.2306(4) 1.4533(4) 0.039(3) Uani 1 1 d . . . . .
H105 H 0.765994 0.205251 1.457774 0.047 Uiso 1 1 calc R . . . .
C106 C 0.8320(5) 0.2312(4) 1.4873(4) 0.043(3) Uani 1 1 d . . . . .
H106 H 0.830594 0.206628 1.515603 0.051 Uiso 1 1 calc R . . . .
C107 C 0.8727(4) 0.2672(4) 1.4805(4) 0.037(3) Uani 1 1 d . . . . .
H107 H 0.899461 0.267123 1.503816 0.044 Uiso 1 1 calc R . . . .
C108 C 0.8741(4) 0.3037(4) 1.4392(4) 0.034(2) Uani 1 1 d . . . . .
H108 H 0.901967 0.328550 1.434465 0.041 Uiso 1 1 calc R . . . .
C109 C 0.8381(3) 0.3971(4) 1.3635(3) 0.024(2) Uani 1 1 d . . . . .
C110 C 0.8357(4) 0.4237(4) 1.4118(3) 0.026(2) Uani 1 1 d . . . . .
H110 H 0.834939 0.403209 1.442987 0.031 Uiso 1 1 calc R . . . .
C111 C 0.8346(4) 0.4777(4) 1.4145(4) 0.030(2) Uani 1 1 d . . . . .
H111 H 0.832981 0.493999 1.447495 0.036 Uiso 1 1 calc R . . . .
C112 C 0.8357(4) 0.5104(4) 1.3686(4) 0.029(2) Uani 1 1 d . . . . .
C113 C 0.8310(4) 0.5667(4) 1.3695(4) 0.034(2) Uani 1 1 d . . . . .
C114 C 0.8292(5) 0.5970(4) 1.4184(4) 0.045(3) Uani 1 1 d . . . . .
C115 C 0.8695(6) 0.5889(5) 1.4510(5) 0.064(4) Uani 1 1 d . . . . .
H115 H 0.898254 0.563081 1.442394 0.077 Uiso 1 1 calc R . . . .
C116 C 0.8679(8) 0.6186(6) 1.4963(5) 0.090(6) Uani 1 1 d . . . . .
H116 H 0.896161 0.614253 1.517883 0.108 Uiso 1 1 calc R . . . .
C117 C 0.8243(11) 0.6544(6) 1.5094(6) 0.126(10) Uani 1 1 d . . . . .
H117 H 0.822168 0.673530 1.540973 0.151 Uiso 1 1 calc R . . . .
C118 C 0.7843(10) 0.6628(6) 1.4777(6) 0.118(9) Uani 1 1 d . . . . .
H118 H 0.754889 0.687792 1.486818 0.141 Uiso 1 1 calc R . . . .
C119 C 0.7873(7) 0.6344(4) 1.4327(5) 0.072(5) Uani 1 1 d . . . . .
H119 H 0.759788 0.640556 1.410496 0.087 Uiso 1 1 calc R . . . .
C120 C 0.8280(4) 0.5936(4) 1.3237(4) 0.035(2) Uani 1 1 d . . . . .
H120 H 0.824305 0.631411 1.323413 0.042 Uiso 1 1 calc R . . . .
C121 C 0.8305(4) 0.5656(4) 1.2772(4) 0.032(2) Uani 1 1 d . . . . .
H121 H 0.827568 0.585261 1.245938 0.038 Uiso 1 1 calc R . . . .
C122 C 0.8383(3) 0.4855(3) 1.3204(3) 0.023(2) Uani 1 1 d . . . . .
C123 C 0.8401(3) 0.4280(3) 1.3172(3) 0.0210(19) Uani 1 1 d . . . . .
C200 C 0.9431(4) 0.8161(4) 0.9438(3) 0.028(2) Uani 1 1 d . . . . .
H200 H 0.971272 0.797418 0.959313 0.033 Uiso 1 1 calc R . . . .
C201 C 0.9303(4) 0.8696(4) 0.9574(3) 0.031(2) Uani 1 1 d . . . . .
H201 H 0.950354 0.886460 0.980881 0.037 Uiso 1 1 calc R . . . .
C202 C 0.8889(4) 0.8973(4) 0.9366(3) 0.030(2) Uani 1 1 d . . . . .
C203 C 0.8782(4) 0.9564(4) 0.9483(3) 0.032(2) Uani 1 1 d . . . . .
C204 C 0.9205(4) 0.9904(4) 0.9411(4) 0.034(2) Uani 1 1 d . . . . .
H204 H 0.956277 0.976620 0.930128 0.041 Uiso 1 1 calc R . . . .
C205 C 0.9112(5) 1.0453(4) 0.9499(4) 0.041(3) Uani 1 1 d . . . . .
H205 H 0.940556 1.068437 0.945020 0.049 Uiso 1 1 calc R . . . .
C206 C 0.8595(5) 1.0651(5) 0.9656(4) 0.049(3) Uani 1 1 d . . . . .
H206 H 0.853090 1.102203 0.971151 0.059 Uiso 1 1 calc R . . . .
C207 C 0.8174(5) 1.0321(5) 0.9733(4) 0.050(3) Uani 1 1 d . . . . .
H207 H 0.781778 1.046315 0.984588 0.060 Uiso 1 1 calc R . . . .
C208 C 0.8263(5) 0.9766(5) 0.9646(4) 0.044(3) Uani 1 1 d . . . . .
H208 H 0.796833 0.953611 0.969975 0.052 Uiso 1 1 calc R . . . .
C209 C 0.8607(3) 0.8708(3) 0.9011(3) 0.0208(19) Uani 1 1 d . . . . .
C210 C 0.8200(3) 0.8967(4) 0.8733(3) 0.024(2) Uani 1 1 d . . . . .
H210 H 0.808212 0.932397 0.881465 0.029 Uiso 1 1 calc R . . . .
C211 C 0.7978(3) 0.8713(3) 0.8357(4) 0.024(2) Uani 1 1 d . . . . .
H211 H 0.771154 0.889987 0.818072 0.029 Uiso 1 1 calc R . . . .
C212 C 0.8133(3) 0.8175(3) 0.8216(3) 0.0207(19) Uani 1 1 d . . . . .
C213 C 0.7953(3) 0.7902(3) 0.7795(3) 0.0205(19) Uani 1 1 d . . . . .
C214 C 0.7566(4) 0.8157(3) 0.7458(3) 0.022(2) Uani 1 1 d . . . . .
C215 C 0.7087(4) 0.8424(3) 0.7655(4) 0.026(2) Uani 1 1 d . . . . .
H215 H 0.699733 0.845556 0.802105 0.031 Uiso 1 1 calc R . . . .
C216 C 0.6732(4) 0.8651(3) 0.7320(4) 0.027(2) Uani 1 1 d . . . . .
H216 H 0.640489 0.883612 0.745742 0.033 Uiso 1 1 calc R . . . .
C217 C 0.6862(4) 0.8603(4) 0.6792(4) 0.031(2) Uani 1 1 d . . . . .
H217 H 0.662195 0.875661 0.656537 0.037 Uiso 1 1 calc R . . . .
C218 C 0.7331(4) 0.8337(3) 0.6585(4) 0.030(2) Uani 1 1 d . . . . .
H218 H 0.741452 0.830139 0.621900 0.036 Uiso 1 1 calc R . . . .
C219 C 0.7688(4) 0.8118(3) 0.6922(3) 0.023(2) Uani 1 1 d . . . . .
H219 H 0.801802 0.793988 0.678088 0.028 Uiso 1 1 calc R . . . .
C220 C 0.8158(3) 0.7395(3) 0.7691(3) 0.023(2) Uani 1 1 d . . . . .
H220 H 0.804766 0.720519 0.741110 0.027 Uiso 1 1 calc R . . . .
C221 C 0.8529(4) 0.7158(3) 0.7998(3) 0.023(2) Uani 1 1 d . . . . .
H221 H 0.865528 0.680183 0.792226 0.028 Uiso 1 1 calc R . . . .
C222 C 0.8519(3) 0.7900(3) 0.8493(3) 0.0196(19) Uani 1 1 d . . . . .
C223 C 0.8766(3) 0.8170(3) 0.8888(3) 0.0212(19) Uani 1 1 d . . . . .
C300 C 0.6599(3) 0.5798(3) 0.9434(3) 0.0202(19) Uani 1 1 d . . . . .
H300 H 0.675761 0.597262 0.969667 0.024 Uiso 1 1 calc R . . . .
C301 C 0.6136(4) 0.6041(3) 0.9254(3) 0.024(2) Uani 1 1 d . . . . .
H301 H 0.598614 0.636986 0.939603 0.028 Uiso 1 1 calc R . . . .
C302 C 0.5898(3) 0.5799(3) 0.8869(3) 0.0213(19) Uani 1 1 d . . . . .
C303 C 0.5409(4) 0.6064(3) 0.8672(4) 0.027(2) Uani 1 1 d . . . . .
C304 C 0.4953(4) 0.6186(4) 0.9011(4) 0.037(2) Uani 1 1 d . . . . .
H304 H 0.494430 0.608674 0.936742 0.044 Uiso 1 1 calc R . . . .
C305 C 0.4496(5) 0.6458(4) 0.8834(5) 0.048(3) Uani 1 1 d . . . . .
H305 H 0.417692 0.653866 0.906636 0.058 Uiso 1 1 calc R . . . .
C306 C 0.4527(5) 0.6605(4) 0.8307(5) 0.052(3) Uani 1 1 d . . . . .
H306 H 0.422466 0.678913 0.818231 0.062 Uiso 1 1 calc R . . . .
C307 C 0.4982(5) 0.6491(4) 0.7969(5) 0.047(3) Uani 1 1 d . . . . .
H307 H 0.499965 0.660417 0.761550 0.056 Uiso 1 1 calc R . . . .
C308 C 0.5425(4) 0.6206(4) 0.8148(4) 0.032(2) Uani 1 1 d . . . . .
H308 H 0.573620 0.610923 0.791128 0.039 Uiso 1 1 calc R . . . .
C309 C 0.6129(4) 0.5300(3) 0.8680(3) 0.0220(19) Uani 1 1 d . . . . .
C310 C 0.5897(4) 0.4982(3) 0.8308(3) 0.026(2) Uani 1 1 d . . . . .
H310 H 0.558241 0.511917 0.816540 0.031 Uiso 1 1 calc R . . . .
C311 C 0.6111(4) 0.4502(3) 0.8160(3) 0.025(2) Uani 1 1 d . . . . .
H311 H 0.594520 0.430793 0.791483 0.030 Uiso 1 1 calc R . . . .
C312 C 0.6582(4) 0.4273(3) 0.8361(3) 0.0201(19) Uani 1 1 d . . . . .
C313 C 0.6811(3) 0.3754(3) 0.8235(3) 0.0203(19) Uani 1 1 d . . . . .
C314 C 0.6573(4) 0.3400(3) 0.7881(4) 0.027(2) Uani 1 1 d . . . . .
C315 C 0.6522(4) 0.3539(4) 0.7370(4) 0.035(2) Uani 1 1 d . . . . .
H315 H 0.664735 0.386887 0.723172 0.042 Uiso 1 1 calc R . . . .
C316 C 0.6285(4) 0.3193(5) 0.7058(4) 0.045(3) Uani 1 1 d . . . . .
H316 H 0.625667 0.328348 0.670421 0.054 Uiso 1 1 calc R . . . .
C317 C 0.6094(4) 0.2721(5) 0.7262(5) 0.049(3) Uani 1 1 d . . . . .
H317 H 0.592269 0.248995 0.705255 0.058 Uiso 1 1 calc R . . . .
C318 C 0.6151(4) 0.2583(4) 0.7771(5) 0.040(3) Uani 1 1 d . . . . .
H318 H 0.602270 0.225390 0.791009 0.048 Uiso 1 1 calc R . . . .
C319 C 0.6390(4) 0.2913(4) 0.8074(4) 0.035(2) Uani 1 1 d . . . . .
H319 H 0.643253 0.281028 0.842227 0.043 Uiso 1 1 calc R . . . .
C320 C 0.7251(4) 0.3572(3) 0.8480(4) 0.029(2) Uani 1 1 d . . . . .
H320 H 0.741563 0.322909 0.840141 0.035 Uiso 1 1 calc R . . . .
C321 C 0.7456(3) 0.3888(3) 0.8842(3) 0.0216(19) Uani 1 1 d . . . . .
H321 H 0.775755 0.375093 0.900501 0.026 Uiso 1 1 calc R . . . .
C322 C 0.6820(3) 0.4570(3) 0.8730(3) 0.0205(19) Uani 1 1 d . . . . .
C323 C 0.6587(3) 0.5086(3) 0.8887(3) 0.0168(18) Uani 1 1 d . . . . .
C400 C 0.8805(3) 0.2801(3) 0.7945(3) 0.0199(19) Uani 1 1 d . . . . .
H400 H 0.876476 0.317824 0.793927 0.024 Uiso 1 1 calc R . . . .
C401 C 0.8421(4) 0.2514(3) 0.7740(3) 0.0202(19) Uani 1 1 d . . . . .
H401 H 0.812812 0.269437 0.759590 0.024 Uiso 1 1 calc R . . . .
C402 C 0.8465(3) 0.1965(3) 0.7745(3) 0.0179(18) Uani 1 1 d . . . . .
C403 C 0.8071(3) 0.1650(3) 0.7497(3) 0.0173(18) Uani 1 1 d . . . . .
C404 C 0.7517(3) 0.1737(3) 0.7634(3) 0.0212(19) Uani 1 1 d . . . . .
H404 H 0.738993 0.199914 0.788511 0.025 Uiso 1 1 calc R . . . .
C405 C 0.7146(4) 0.1450(3) 0.7415(3) 0.0223(19) Uani 1 1 d . . . . .
H405 H 0.676746 0.151114 0.751712 0.027 Uiso 1 1 calc R . . . .
C406 C 0.7331(4) 0.1070(3) 0.7041(4) 0.026(2) Uani 1 1 d . . . . .
H406 H 0.707945 0.086929 0.688717 0.031 Uiso 1 1 calc R . . . .
C407 C 0.7890(4) 0.0987(3) 0.6892(3) 0.022(2) Uani 1 1 d . . . . .
H407 H 0.801670 0.073259 0.663306 0.027 Uiso 1 1 calc R . . . .
C408 C 0.8256(3) 0.1270(3) 0.7120(3) 0.0203(19) Uani 1 1 d . . . . .
H408 H 0.863437 0.120774 0.702198 0.024 Uiso 1 1 calc R . . . .
C409 C 0.8899(3) 0.1712(3) 0.7975(3) 0.0174(18) Uani 1 1 d . . . . .
C410 C 0.8964(3) 0.1145(3) 0.8064(3) 0.0163(17) Uani 1 1 d . . . . .
H410 H 0.870090 0.091994 0.796025 0.020 Uiso 1 1 calc R . . . .
C411 C 0.9383(3) 0.0926(3) 0.8287(3) 0.0176(18) Uani 1 1 d . . . . .
H411 H 0.940385 0.055204 0.834344 0.021 Uiso 1 1 calc R . . . .
C412 C 0.9802(3) 0.1243(3) 0.8445(3) 0.0203(19) Uani 1 1 d . . . . .
C413 C 1.0268(4) 0.1027(3) 0.8662(4) 0.026(2) Uani 1 1 d . . . . .
C414 C 1.0409(4) 0.0445(3) 0.8714(4) 0.027(2) Uani 1 1 d . . . . .
C415 C 1.0368(3) 0.0096(3) 0.8308(3) 0.0204(19) Uani 1 1 d . . . . .
H415 H 1.022271 0.022250 0.800341 0.024 Uiso 1 1 calc R . . . .
C416 C 1.0541(4) -0.0436(4) 0.8349(4) 0.029(2) Uani 1 1 d . . . . .
H416 H 1.051975 -0.066952 0.806858 0.035 Uiso 1 1 calc R . . . .
C417 C 1.0739(5) -0.0624(4) 0.8786(4) 0.044(3) Uani 1 1 d . . . . .
H417 H 1.084462 -0.099056 0.881461 0.053 Uiso 1 1 calc R . . . .
C418 C 1.0786(5) -0.0284(4) 0.9190(5) 0.052(3) Uani 1 1 d . . . . .
H418 H 1.093049 -0.041424 0.949334 0.062 Uiso 1 1 calc R . . . .
C419 C 1.0621(5) 0.0253(4) 0.9150(4) 0.045(3) Uani 1 1 d . . . . .
H419 H 1.065527 0.048661 0.942684 0.054 Uiso 1 1 calc R . . . .
C420 C 1.0611(4) 0.1382(4) 0.8834(5) 0.041(3) Uani 1 1 d . . . . .
H420 H 1.092005 0.125422 0.898931 0.049 Uiso 1 1 calc R . . . .
C421 C 1.0505(4) 0.1927(4) 0.8780(5) 0.043(3) Uani 1 1 d . . . . .
H421 H 1.074163 0.216193 0.891315 0.051 Uiso 1 1 calc R . . . .
C422 C 0.9744(3) 0.1796(3) 0.8394(3) 0.0215(19) Uani 1 1 d . . . . .
C423 C 0.9277(3) 0.2036(3) 0.8163(3) 0.0156(17) Uani 1 1 d . . . . .
C500 C 0.7726(3) -0.0419(3) 0.6614(3) 0.0176(18) Uani 1 1 d . . . . .
H500 H 0.736299 -0.029646 0.672463 0.021 Uiso 1 1 calc R . . . .
C501 C 0.8073(4) -0.0553(3) 0.6991(3) 0.0197(19) Uani 1 1 d . . . . .
H501 H 0.794495 -0.050814 0.734961 0.024 Uiso 1 1 calc R . . . .
C502 C 0.8587(3) -0.0746(3) 0.6850(3) 0.0165(18) Uani 1 1 d . . . . .
C503 C 0.8947(3) -0.0922(3) 0.7246(3) 0.0211(19) Uani 1 1 d . . . . .
C504 C 0.9021(4) -0.0588(4) 0.7649(3) 0.030(2) Uani 1 1 d . . . . .
H504 H 0.884532 -0.024354 0.766771 0.035 Uiso 1 1 calc R . . . .
C505 C 0.9349(4) -0.0751(5) 0.8025(4) 0.036(2) Uani 1 1 d . . . . .
H505 H 0.940703 -0.051654 0.829453 0.043 Uiso 1 1 calc R . . . .
C506 C 0.9590(4) -0.1257(5) 0.8003(4) 0.046(3) Uani 1 1 d . . . . .
H506 H 0.981303 -0.137138 0.826093 0.055 Uiso 1 1 calc R . . . .
C507 C 0.9510(4) -0.1598(4) 0.7614(4) 0.038(3) Uani 1 1 d . . . . .
H507 H 0.967570 -0.194742 0.760643 0.045 Uiso 1 1 calc DR . . . .
C508 C 0.9191(4) -0.1436(4) 0.7234(3) 0.025(2) Uani 1 1 d . . . . .
H508 H 0.913667 -0.167212 0.696445 0.031 Uiso 1 1 calc R . . . .
C509 C 0.8782(3) -0.0773(3) 0.6312(3) 0.0192(18) Uani 1 1 d . . . . .
C510 C 0.9328(3) -0.0922(3) 0.6112(3) 0.023(2) Uani 1 1 d . . . . .
H510 H 0.958045 -0.101900 0.634812 0.027 Uiso 1 1 calc R . . . .
C511 C 0.9497(3) -0.0929(3) 0.5594(3) 0.0199(19) Uani 1 1 d . . . . .
H511 H 0.986277 -0.103449 0.547590 0.024 Uiso 1 1 calc R . . . .
C512 C 0.9131(4) -0.0779(3) 0.5222(3) 0.0215(19) Uani 1 1 d . . . . .
C513 C 0.9301(3) -0.0763(3) 0.4681(3) 0.0194(18) Uani 1 1 d . . . . .
C514 C 0.9869(3) -0.0914(3) 0.4474(3) 0.0201(19) Uani 1 1 d . . . . .
C515 C 1.0061(4) -0.1447(4) 0.4481(4) 0.031(2) Uani 1 1 d . . . . .
H515 H 0.982051 -0.171499 0.460832 0.037 Uiso 1 1 calc R . . . .
C516 C 1.0598(4) -0.1588(4) 0.4303(4) 0.033(2) Uani 1 1 d . . . . .
H516 H 1.072206 -0.195143 0.430577 0.039 Uiso 1 1 calc R . . . .
C517 C 1.0954(4) -0.1202(4) 0.4123(3) 0.030(2) Uani 1 1 d . . . . .
H517 H 1.132315 -0.129735 0.400499 0.036 Uiso 1 1 calc R . . . .
C518 C 1.0768(4) -0.0672(4) 0.4116(4) 0.038(3) Uani 1 1 d . . . . .
H518 H 1.101093 -0.040405 0.399396 0.045 Uiso 1 1 calc R . . . .
C519 C 1.0226(4) -0.0532(4) 0.4287(4) 0.029(2) Uani 1 1 d . . . . .
H519 H 1.010070 -0.016901 0.427471 0.035 Uiso 1 1 calc R . . . .
C520 C 0.8921(4) -0.0605(4) 0.4359(3) 0.024(2) Uani 1 1 d . . . . .
H520 H 0.901911 -0.059116 0.399302 0.029 Uiso 1 1 calc R . . . .
C521 C 0.8390(4) -0.0465(3) 0.4572(3) 0.0224(19) Uani 1 1 d . . . . .
H521 H 0.813583 -0.035528 0.434040 0.027 Uiso 1 1 calc R . . . .
C522 C 0.8589(3) -0.0627(3) 0.5409(3) 0.0185(19) Uani 1 1 d . . . . .
C523 C 0.8405(3) -0.0623(3) 0.5957(3) 0.0155(17) Uani 1 1 d . . . . .
C600 C 0.6867(3) 0.2173(3) 0.6228(3) 0.0185(18) Uani 1 1 d . . . . .
H600 H 0.672107 0.187270 0.641275 0.022 Uiso 1 1 calc R . . . .
C601 C 0.7347(3) 0.2363(3) 0.6367(3) 0.0192(18) Uani 1 1 d . . . . .
H601 H 0.752216 0.218800 0.663330 0.023 Uiso 1 1 calc R . . . .
C602 C 0.7567(3) 0.2805(3) 0.6119(3) 0.0190(18) Uani 1 1 d . . . . .
C603 C 0.8071(4) 0.3011(4) 0.6287(3) 0.026(2) Uani 1 1 d . . . . .
C604 C 0.8509(4) 0.2658(4) 0.6337(3) 0.026(2) Uani 1 1 d . . . . .
H604 H 0.848983 0.229410 0.625367 0.031 Uiso 1 1 calc R . . . .
C605 C 0.8975(4) 0.2837(4) 0.6509(4) 0.040(3) Uani 1 1 d . . . . .
H605 H 0.927552 0.259364 0.653715 0.048 Uiso 1 1 calc R . . . .
C606 C 0.9009(4) 0.3355(5) 0.6637(4) 0.042(3) Uani 1 1 d . . . . .
H606 H 0.933063 0.347337 0.675446 0.050 Uiso 1 1 calc R . . . .
C607 C 0.8570(5) 0.3709(4) 0.6595(5) 0.047(3) Uani 1 1 d . . . . .
H607 H 0.858709 0.406955 0.669146 0.056 Uiso 1 1 calc R . . . .
C608 C 0.8106(4) 0.3539(4) 0.6413(4) 0.035(2) Uani 1 1 d . . . . .
H608 H 0.781155 0.378568 0.637498 0.042 Uiso 1 1 calc R . . . .
C609 C 0.7299(3) 0.3043(3) 0.5705(3) 0.0202(19) Uani 1 1 d . . . . .
C610 C 0.7503(4) 0.3473(3) 0.5384(4) 0.029(2) Uani 1 1 d . . . . .
H610 H 0.782918 0.362678 0.545071 0.034 Uiso 1 1 calc R . . . .
C611 C 0.7243(4) 0.3665(4) 0.4986(4) 0.030(2) Uani 1 1 d . . . . .
H611 H 0.739454 0.394836 0.477767 0.037 Uiso 1 1 calc R . . . .
C612 C 0.6743(4) 0.3455(3) 0.4869(4) 0.027(2) Uani 1 1 d . . . . .
C613 C 0.6473(4) 0.3638(4) 0.4449(4) 0.031(2) Uani 1 1 d . . . . .
C614 C 0.6674(4) 0.4066(4) 0.4084(4) 0.034(2) Uani 1 1 d . . . . .
C615 C 0.6737(5) 0.4570(4) 0.4266(5) 0.051(3) Uani 1 1 d . . . . .
H615 H 0.666288 0.464217 0.462707 0.062 Uiso 1 1 calc R . . . .
C616 C 0.6913(5) 0.4979(5) 0.3909(5) 0.059(4) Uani 1 1 d . . . . .
H616 H 0.695389 0.532937 0.402509 0.070 Uiso 1 1 calc R . . . .
C617 C 0.7022(5) 0.4857(6) 0.3398(5) 0.060(4) Uani 1 1 d . . . . .
H617 H 0.713979 0.512990 0.315847 0.072 Uiso 1 1 calc R . . . .
C618 C 0.6971(5) 0.4360(6) 0.3211(5) 0.058(4) Uani 1 1 d . . . . .
H618 H 0.705194 0.428803 0.284997 0.070 Uiso 1 1 calc R . . . .
C619 C 0.6799(4) 0.3968(5) 0.3557(4) 0.043(3) Uani 1 1 d . . . . .
H619 H 0.676382 0.361959 0.343329 0.052 Uiso 1 1 calc R . . . .
C620 C 0.6004(4) 0.3393(4) 0.4369(4) 0.040(3) Uani 1 1 d . . . . .
H620 H 0.581402 0.350509 0.408576 0.047 Uiso 1 1 calc R . . . .
C621 C 0.5804(4) 0.2983(4) 0.4700(4) 0.037(3) Uani 1 1 d . . . . .
H621 H 0.547589 0.282751 0.464073 0.044 Uiso 1 1 calc R . . . .
C622 C 0.6528(3) 0.3030(3) 0.5177(3) 0.0202(19) Uani 1 1 d . . . . .
C623 C 0.6812(3) 0.2811(3) 0.5597(3) 0.0159(17) Uani 1 1 d . . . . .
C700 C 0.2357(4) 0.1231(3) 0.6753(3) 0.025(2) Uani 1 1 d . . . . .
H700 H 0.250389 0.149199 0.651280 0.030 Uiso 1 1 calc R . . . .
C701 C 0.1821(4) 0.1109(4) 0.6747(3) 0.026(2) Uani 1 1 d . . . . .
H701 H 0.160760 0.128526 0.650956 0.031 Uiso 1 1 calc R . . . .
C702 C 0.1597(4) 0.0725(4) 0.7089(3) 0.025(2) Uani 1 1 d . . . . .
C703 C 0.1027(4) 0.0578(4) 0.7063(3) 0.024(2) Uani 1 1 d . . . . .
C704 C 0.0618(4) 0.0969(4) 0.7076(3) 0.030(2) Uani 1 1 d . . . . .
H704 H 0.069390 0.133075 0.712301 0.036 Uiso 1 1 calc R . . . .
C705 C 0.0088(4) 0.0832(5) 0.7020(4) 0.039(3) Uani 1 1 d . . . . .
H705 H -0.019432 0.110157 0.702700 0.047 Uiso 1 1 calc R . . . .
C706 C -0.0026(4) 0.0319(5) 0.6957(4) 0.043(3) Uani 1 1 d . . . . .
H706 H -0.038740 0.023080 0.692287 0.051 Uiso 1 1 calc R . . . .
C707 C 0.0380(4) -0.0078(5) 0.6941(4) 0.040(3) Uani 1 1 d . . . . .
H707 H 0.029742 -0.043754 0.689378 0.048 Uiso 1 1 calc R . . . .
C708 C 0.0914(4) 0.0050(4) 0.6996(3) 0.030(2) Uani 1 1 d . . . . .
H708 H 0.119515 -0.022159 0.698748 0.036 Uiso 1 1 calc R . . . .
C709 C 0.1934(3) 0.0487(3) 0.7454(3) 0.0215(19) Uani 1 1 d . . . . .
C710 C 0.1738(4) 0.0114(3) 0.7845(3) 0.026(2) Uani 1 1 d . . . . .
H710 H 0.136873 0.002114 0.787429 0.032 Uiso 1 1 calc R . . . .
C711 C 0.2066(4) -0.0109(3) 0.8174(3) 0.024(2) Uani 1 1 d . . . . .
H711 H 0.191909 -0.034210 0.844128 0.029 Uiso 1 1 calc R . . . .
C712 C 0.2639(3) -0.0004(3) 0.8130(3) 0.0156(17) Uani 1 1 d . . . . .
C713 C 0.3008(3) -0.0257(3) 0.8440(3) 0.0210(19) Uani 1 1 d . . . . .
C714 C 0.2862(3) -0.0697(3) 0.8820(3) 0.022(2) Uani 1 1 d . . . . .
C715 C 0.2559(4) -0.1108(4) 0.8689(4) 0.028(2) Uani 1 1 d . . . . .
H715 H 0.243955 -0.110956 0.835424 0.034 Uiso 1 1 calc R . . . .
C716 C 0.2423(4) -0.1522(4) 0.9038(4) 0.034(2) Uani 1 1 d . . . . .
H716 H 0.221031 -0.180033 0.894445 0.041 Uiso 1 1 calc R . . . .
C717 C 0.2605(4) -0.1522(4) 0.9528(4) 0.036(3) Uani 1 1 d . . . . .
H717 H 0.250656 -0.179402 0.977524 0.044 Uiso 1 1 calc R . . . .
C718 C 0.2929(4) -0.1124(4) 0.9650(3) 0.030(2) Uani 1 1 d . . . . .
H718 H 0.306865 -0.113276 0.997552 0.036 Uiso 1 1 calc R . . . .
C719 C 0.3053(4) -0.0710(4) 0.9299(3) 0.024(2) Uani 1 1 d . . . . .
H719 H 0.327109 -0.043372 0.939025 0.029 Uiso 1 1 calc R . . . .
C720 C 0.3535(3) -0.0099(3) 0.8372(3) 0.0221(19) Uani 1 1 d . . . . .
H720 H 0.379567 -0.026106 0.857238 0.026 Uiso 1 1 calc R . . . .
C721 C 0.3687(4) 0.0296(3) 0.8009(3) 0.0224(19) Uani 1 1 d . . . . .
H721 H 0.405075 0.040321 0.797762 0.027 Uiso 1 1 calc R . . . .
C722 C 0.2830(3) 0.0385(3) 0.7761(3) 0.0178(18) Uani 1 1 d . . . . .
C723 C 0.2466(3) 0.0635(3) 0.7423(3) 0.0213(19) Uani 1 1 d . . . . .
C800 C 0.4303(4) -0.1596(3) 0.7929(4) 0.026(2) Uani 1 1 d . . . . .
H800 H 0.408802 -0.139978 0.770485 0.031 Uiso 1 1 calc R . . . .
C801 C 0.4083(4) -0.1674(3) 0.8443(4) 0.029(2) Uani 1 1 d . . . . .
H801 H 0.372310 -0.154580 0.855779 0.035 Uiso 1 1 calc R . . . .
C802 C 0.4388(4) -0.1938(3) 0.8785(3) 0.023(2) Uani 1 1 d . . . . .
C803 C 0.4159(4) -0.2039(4) 0.9335(4) 0.033(2) Uani 1 1 d . . . . .
C804 C 0.3705(4) -0.2327(4) 0.9446(4) 0.044(3) Uani 1 1 d . . . . .
H804 H 0.353815 -0.246799 0.917016 0.053 Uiso 1 1 calc R . . . .
C805 C 0.3484(5) -0.2415(5) 0.9962(6) 0.065(4) Uani 1 1 d . . . . .
H805 H 0.317406 -0.262285 1.003530 0.077 Uiso 1 1 calc R . . . .
C806 C 0.3711(6) -0.2207(6) 1.0357(5) 0.072(5) Uani 1 1 d . . . . .
H806 H 0.355802 -0.226741 1.070655 0.087 Uiso 1 1 calc R . . . .
C807 C 0.4161(6) -0.1907(6) 1.0256(5) 0.069(5) Uani 1 1 d . . . . .
H807 H 0.431684 -0.175705 1.053408 0.083 Uiso 1 1 calc R . . . .
C808 C 0.4388(5) -0.1822(5) 0.9740(4) 0.047(3) Uani 1 1 d . . . . .
H808 H 0.470005 -0.161641 0.966850 0.057 Uiso 1 1 calc R . . . .
C809 C 0.4923(4) -0.2128(3) 0.8594(3) 0.0219(19) Uani 1 1 d . . . . .
C810 C 0.5279(4) -0.2416(3) 0.8902(3) 0.025(2) Uani 1 1 d . . . . .
H810 H 0.516010 -0.247831 0.926015 0.029 Uiso 1 1 calc R . . . .
C811 C 0.5777(3) -0.2602(3) 0.8705(3) 0.0208(19) Uani 1 1 d . . . . .
H811 H 0.600837 -0.277383 0.892970 0.025 Uiso 1 1 calc R . . . .
C812 C 0.5967(3) -0.2547(3) 0.8162(3) 0.0172(18) Uani 1 1 d . . . . .
C813 C 0.6466(3) -0.2780(3) 0.7917(3) 0.0173(18) Uani 1 1 d . . . . .
C814 C 0.6874(3) -0.3053(3) 0.8232(3) 0.0175(18) Uani 1 1 d . . . . .
C815 C 0.7041(4) -0.2816(3) 0.8664(3) 0.023(2) Uani 1 1 d . . . . .
H815 H 0.688529 -0.247943 0.877813 0.028 Uiso 1 1 calc R . . . .
C816 C 0.7432(4) -0.3070(3) 0.8928(3) 0.023(2) Uani 1 1 d . . . . .
H816 H 0.754930 -0.290268 0.921808 0.027 Uiso 1 1 calc R . . . .
C817 C 0.7655(4) -0.3564(4) 0.8775(4) 0.027(2) Uani 1 1 d . . . . .
H817 H 0.791775 -0.373840 0.896471 0.032 Uiso 1 1 calc R . . . .
C818 C 0.7497(4) -0.3804(3) 0.8347(3) 0.025(2) Uani 1 1 d . . . . .
H818 H 0.765589 -0.414054 0.823660 0.030 Uiso 1 1 calc R . . . .
C819 C 0.7103(3) -0.3551(3) 0.8076(3) 0.0217(19) Uani 1 1 d . . . . .
H819 H 0.698940 -0.371858 0.778440 0.026 Uiso 1 1 calc R . . . .
C820 C 0.6572(3) -0.2753(3) 0.7384(3) 0.0181(18) Uani 1 1 d . . . . .
H820 H 0.689130 -0.292291 0.721008 0.022 Uiso 1 1 calc R . . . .
C821 C 0.6206(3) -0.2473(3) 0.7104(3) 0.0199(19) Uani 1 1 d . . . . .
H821 H 0.629030 -0.245179 0.673649 0.024 Uiso 1 1 calc R . . . .
C822 C 0.5621(3) -0.2275(3) 0.7837(3) 0.0165(18) Uani 1 1 d . . . . .
C823 C 0.5109(3) -0.2049(3) 0.8062(3) 0.0188(18) Uani 1 1 d . . . . .
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
C12A W1A C11A 72.7(3) . .
C12A W1A C17A 71.5(3) . .
C13A W1A C11A 70.6(3) . .
C13A W1A C12A 78.7(3) . .
C13A W1A C15A 77.7(3) . .
C13A W1A C17A 128.8(3) . .
C13A W1A C18A 134.4(3) . .
C14A W1A C11A 70.9(3) . .
C14A W1A C12A 88.6(3) . .
C14A W1A C13A 141.4(3) . .
C14A W1A C15A 94.1(3) . .
C14A W1A C17A 79.0(3) . .
C14A W1A C18A 74.4(3) . .
C15A W1A C11A 75.4(3) . .
C15A W1A C12A 145.1(3) . .
C15A W1A C17A 143.1(3) . .
C15A W1A C18A 71.2(3) . .
C16A W1A C11A 140.7(4) . .
C16A W1A C12A 105.5(5) . .
C16A W1A C13A 70.7(4) . .
C16A W1A C14A 147.7(4) . .
C16A W1A C15A 90.4(5) . .
C16A W1A C17A 78.4(5) . .
C16A W1A C18A 76.9(4) . .
C17A W1A C11A 133.2(3) . .
C18A W1A C11A 129.1(3) . .
C18A W1A C12A 142.0(4) . .
C18A W1A C17A 72.0(4) . .
C12B W1B C11B 74.2(3) . .
C12B W1B C15B 81.9(3) . .
C13B W1B C11B 73.5(3) . .
C13B W1B C12B 75.0(3) . .
C13B W1B C15B 143.6(3) . .
C13B W1B C16B 140.4(3) . .
C13B W1B C18B 115.9(3) . .
C14B W1B C11B 73.7(3) . .
C14B W1B C12B 143.1(3) . .
C14B W1B C13B 79.0(3) . .
C14B W1B C15B 105.5(3) . .
C14B W1B C16B 73.2(3) . .
C14B W1B C17B 78.0(3) . .
C14B W1B C18B 143.5(3) . .
C15B W1B C11B 73.4(3) . .
C16B W1B C11B 122.8(3) . .
C16B W1B C12B 141.3(3) . .
C16B W1B C15B 72.4(3) . .
C17B W1B C11B 138.9(3) . .
C17B W1B C12B 117.1(3) . .
C17B W1B C13B 72.2(3) . .
C17B W1B C15B 144.1(3) . .
C17B W1B C16B 74.8(3) . .
C17B W1B C18B 75.9(3) . .
C18B W1B C11B 141.0(3) . .
C18B W1B C12B 72.6(3) . .
C18B W1B C15B 82.3(3) . .
C18B W1B C16B 75.6(3) . .
C21A W2A C27A 126.3(3) . .
C22A W2A C21A 71.1(3) . .
C22A W2A C27A 137.2(3) . .
C23A W2A C21A 70.7(3) . .
C23A W2A C22A 141.0(3) . .
C23A W2A C24A 85.3(3) . .
C23A W2A C25A 98.2(3) . .
C23A W2A C26A 80.9(3) . .
C23A W2A C27A 74.6(3) . .
C23A W2A C28A 147.7(3) . .
C24A W2A C21A 75.7(3) . .
C24A W2A C22A 78.0(3) . .
C24A W2A C25A 147.1(3) . .
C24A W2A C26A 70.1(3) . .
C24A W2A C27A 140.1(3) . .
C24A W2A C28A 109.4(4) . .
C25A W2A C21A 74.7(3) . .
C25A W2A C22A 79.0(3) . .
C25A W2A C26A 142.8(3) . .
C25A W2A C27A 71.1(3) . .
C25A W2A C28A 84.9(4) . .
C26A W2A C21A 136.8(3) . .
C26A W2A C22A 124.2(3) . .
C26A W2A C27A 72.9(3) . .
C26A W2A C28A 77.7(3) . .
C28A W2A C21A 139.8(3) . .
C28A W2A C22A 71.2(3) . .
C28A W2A C27A 76.1(4) . .
C21B W2B C23B 71.2(3) . .
C21B W2B C26B 136.7(3) . .
C21B W2B C28B 124.3(3) . .
C22B W2B C21B 71.1(3) . .
C22B W2B C23B 141.0(3) . .
C22B W2B C26B 78.0(3) . .
C22B W2B C28B 74.4(3) . .
C24B W2B C21B 75.8(3) . .
C24B W2B C22B 101.7(3) . .
C24B W2B C23B 78.4(3) . .
C24B W2B C25B 147.7(3) . .
C24B W2B C26B 141.3(3) . .
C24B W2B C27B 85.4(3) . .
C24B W2B C28B 70.0(3) . .
C25B W2B C21B 77.9(3) . .
C25B W2B C22B 87.0(3) . .
C25B W2B C23B 75.8(3) . .
C25B W2B C26B 70.7(3) . .
C25B W2B C27B 104.8(3) . .
C25B W2B C28B 141.7(3) . .
C26B W2B C23B 125.9(3) . .
C26B W2B C28B 72.8(3) . .
C27B W2B C21B 142.2(3) . .
C27B W2B C22B 145.8(3) . .
C27B W2B C23B 73.1(3) . .
C27B W2B C26B 76.0(3) . .
C27B W2B C28B 76.9(4) . .
C28B W2B C23B 137.6(3) . .
C31A W3A C32A 72.4(3) . .
C31A W3A C33A 71.9(3) . .
C31A W3A C34A 74.9(3) . .
C31A W3A C36A 133.2(3) . .
C32A W3A C36A 73.1(3) . .
C33A W3A C32A 76.7(3) . .
C33A W3A C36A 128.0(4) . .
C34A W3A C32A 143.6(3) . .
C34A W3A C33A 78.3(3) . .
C34A W3A C36A 143.1(3) . .
C35A W3A C31A 72.5(3) . .
C35A W3A C32A 89.3(3) . .
C35A W3A C33A 144.2(3) . .
C35A W3A C34A 95.9(3) . .
C35A W3A C36A 76.5(3) . .
C35A W3A C38A 74.9(4) . .
C37A W3A C31A 142.1(3) . .
C37A W3A C32A 103.8(4) . .
C37A W3A C33A 70.6(3) . .
C37A W3A C34A 92.2(4) . .
C37A W3A C35A 145.2(4) . .
C37A W3A C36A 76.8(4) . .
C37A W3A C38A 76.2(4) . .
C38A W3A C31A 128.6(3) . .
C38A W3A C32A 145.2(4) . .
C38A W3A C33A 132.6(4) . .
C38A W3A C34A 70.1(3) . .
C38A W3A C36A 73.1(4) . .
C31B W3B C33B 70.8(3) . .
C31B W3B C34B 74.3(3) . .
C31B W3B C36B 130.8(3) . .
C31B W3B C38B 132.1(3) . .
C32B W3B C31B 71.6(3) . .
C32B W3B C33B 78.8(3) . .
C32B W3B C34B 78.0(3) . .
C32B W3B C35B 143.8(3) . .
C32B W3B C36B 130.5(3) . .
C32B W3B C38B 130.7(3) . .
C33B W3B C36B 72.5(3) . .
C33B W3B C38B 143.9(3) . .
C34B W3B C33B 142.7(3) . .
C34B W3B C36B 143.7(3) . .
C34B W3B C38B 71.9(3) . .
C35B W3B C31B 72.2(3) . .
C35B W3B C33B 91.2(3) . .
C35B W3B C34B 90.5(3) . .
C35B W3B C36B 77.0(3) . .
C35B W3B C38B 75.2(3) . .
C37B W3B C31B 141.5(3) . .
C37B W3B C32B 69.8(3) . .
C37B W3B C33B 100.7(4) . .
C37B W3B C34B 98.2(4) . .
C37B W3B C35B 146.4(3) . .
C37B W3B C36B 76.9(4) . .
C37B W3B C38B 76.8(4) . .
C38B W3B C36B 71.9(3) . .
N11A Mn1A N11A 180.0(2) . 2_767
N11A Mn1A N21A 90.9(3) 2_767 2_767
N11A Mn1A N21A 89.1(3) . 2_767
N11A Mn1A N21A 90.9(3) . .
N11A Mn1A N21A 89.1(3) 2_767 .
N11A Mn1A N31A 93.5(2) . 2_767
N11A Mn1A N31A 93.5(2) 2_767 .
N11A Mn1A N31A 86.5(2) 2_767 2_767
N11A Mn1A N31A 86.5(2) . .
N21A Mn1A N21A 180.0(3) 2_767 .
N31A Mn1A N21A 90.2(3) . 2_767
N31A Mn1A N21A 89.8(3) 2_767 2_767
N31A Mn1A N21A 89.8(3) . .
N31A Mn1A N21A 90.2(3) 2_767 .
N31A Mn1A N31A 180.0(4) . 2_767
N11B Mn1B N11B 180.0 2_656 .
N11B Mn1B N21B 88.4(2) . 2_656
N11B Mn1B N21B 91.6(2) 2_656 2_656
N11B Mn1B N21B 88.4(2) 2_656 .
N11B Mn1B N21B 91.6(2) . .
N21B Mn1B N21B 180.0 . 2_656
N31B Mn1B N11B 85.6(2) . .
N31B Mn1B N11B 94.4(2) . 2_656
N31B Mn1B N11B 85.6(2) 2_656 2_656
N31B Mn1B N11B 94.4(2) 2_656 .
N31B Mn1B N21B 90.0(3) . .
N31B Mn1B N21B 90.0(3) 2_656 2_656
N31B Mn1B N21B 90.0(3) 2_656 .
N31B Mn1B N21B 90.0(3) . 2_656
N31B Mn1B N31B 180.0(3) . 2_656
O1M Mn2A N12A 86.5(3) . .
O1M Mn2A N22A 84.7(3) . .
O1M Mn2A N32A 178.0(3) . 2_767
O1M Mn2A N100 87.9(2) . .
O1M Mn2A N101 92.2(3) . .
N12A Mn2A N32A 95.4(3) . 2_767
N12A Mn2A N100 91.3(3) . .
N12A Mn2A N101 164.2(2) . .
N22A Mn2A N12A 103.3(3) . .
N22A Mn2A N32A 95.1(3) . 2_767
N22A Mn2A N100 163.2(3) . .
N22A Mn2A N101 92.3(3) . .
N32A Mn2A N100 91.8(3) 2_767 .
N32A Mn2A N101 85.8(3) 2_767 .
N101 Mn2A N100 72.9(2) . .
N12B Mn2B O5M 90.2(2) . .
N12B Mn2B N22B 92.2(3) . 2_656
N12B Mn2B N32B 100.9(3) . 2_656
N12B Mn2B N500 89.3(2) . .
N12B Mn2B N501 163.0(2) . .
N22B Mn2B O5M 176.4(2) 2_656 .
N22B Mn2B N500 99.4(2) 2_656 .
N22B Mn2B N501 94.9(2) 2_656 .
N32B Mn2B O5M 83.1(2) 2_656 .
N32B Mn2B N22B 93.8(3) 2_656 2_656
N32B Mn2B N500 163.0(3) 2_656 .
N32B Mn2B N501 94.1(2) 2_656 .
N500 Mn2B O5M 83.3(2) . .
N500 Mn2B N501 74.3(2) . .
N501 Mn2B O5M 83.6(2) . .
O2M Mn3A N200 94.1(3) . .
N13A Mn3A O2M 83.3(3) 2_767 .
N13A Mn3A N23A 95.3(3) 2_767 .
N13A Mn3A N200 92.1(3) 2_767 .
N13A Mn3A N201 161.6(3) 2_767 .
N23A Mn3A O2M 177.3(3) . .
N23A Mn3A N200 88.3(3) . .
N33A Mn3A O2M 87.4(3) . .
N33A Mn3A N13A 101.6(3) . 2_767
N33A Mn3A N23A 90.6(3) . .
N33A Mn3A N200 166.3(3) . .
N33A Mn3A N201 92.7(3) . .
N201 Mn3A O2M 85.8(2) . .
N201 Mn3A N23A 96.1(3) . .
N201 Mn3A N200 73.9(2) . .
O6M Mn3B N13B 88.3(3) . .
O6M Mn3B N23B 173.9(3) . 2_656
O6M Mn3B N33B 85.1(2) . .
O6M Mn3B N600 86.3(2) . .
O6M Mn3B N601 91.4(3) . .
N13B Mn3B N23B 96.4(3) . 2_656
N13B Mn3B N33B 102.5(2) . .
N13B Mn3B N600 90.7(2) . .
N13B Mn3B N601 163.4(3) . .
N23B Mn3B N33B 97.6(3) 2_656 .
N23B Mn3B N600 89.9(3) 2_656 .
N33B Mn3B N600 164.0(2) . .
N601 Mn3B N23B 83.0(3) . 2_656
N601 Mn3B N33B 94.0(2) . .
N601 Mn3B N600 72.8(2) . .
N14A Mn4A O3M 86.0(3) . .
N14A Mn4A N24A 95.1(3) . .
N14A Mn4A N34A 93.1(3) . .
N14A Mn4A N300 159.9(3) . .
N14A Mn4A N301 91.7(3) . .
N24A Mn4A O3M 88.7(3) . .
N24A Mn4A N34A 92.1(3) . .
N24A Mn4A N300 99.7(2) . .
N24A Mn4A N301 173.2(3) . .
N34A Mn4A O3M 178.9(3) . .
N300 Mn4A O3M 80.9(2) . .
N300 Mn4A N34A 99.8(2) . .
N300 Mn4A N301 73.9(2) . .
N301 Mn4A O3M 92.5(3) . .
N301 Mn4A N34A 86.8(3) . .
O7M Mn4B N34B 171.8(3) . .
O7M Mn4B N700 91.5(3) . .
O7M Mn4B N701 89.5(3) . .
N14B Mn4B O7M 93.2(3) . .
N14B Mn4B N24B 94.5(3) . .
N14B Mn4B N34B 92.2(3) . .
N14B Mn4B N700 166.3(2) . .
N14B Mn4B N701 92.9(2) . .
N24B Mn4B O7M 92.1(3) . .
N24B Mn4B N34B 93.6(3) . .
N24B Mn4B N700 98.2(2) . .
N24B Mn4B N701 172.3(3) . .
N700 Mn4B N34B 81.9(3) . .
N700 Mn4B N701 74.3(2) . .
N701 Mn4B N34B 84.0(3) . .
O4M Mn5A N400 87.7(3) . .
N15A Mn5A O4M 178.0(3) . .
N15A Mn5A N400 93.1(3) . .
N15A Mn5A N401 91.1(3) . .
N25A Mn5A O4M 87.4(3) 2_767 .
N25A Mn5A N15A 91.5(3) 2_767 .
N25A Mn5A N400 167.9(3) 2_767 .
N25A Mn5A N401 94.9(3) 2_767 .
N35A Mn5A O4M 90.2(3) . .
N35A Mn5A N15A 91.6(3) . .
N35A Mn5A N25A 96.4(3) . 2_767
N35A Mn5A N400 94.6(3) . .
N35A Mn5A N401 168.3(3) . .
N401 Mn5A O4M 87.3(3) . .
N401 Mn5A N400 73.8(2) . .
O8M Mn5B N15B 176.2(2) . .
O8M Mn5B N800 86.9(2) . .
N15B Mn5B N800 95.5(3) . .
N25B Mn5B O8M 89.1(3) 2_656 .
N25B Mn5B N15B 89.0(3) 2_656 .
N25B Mn5B N800 169.5(2) 2_656 .
N25B Mn5B N801 95.5(3) 2_656 .
N35B Mn5B O8M 86.9(3) . .
N35B Mn5B N15B 89.9(3) . .
N35B Mn5B N25B 95.6(3) . 2_656
N35B Mn5B N800 93.8(3) . .
N35B Mn5B N801 165.5(3) . .
N801 Mn5B O8M 84.0(2) . .
N801 Mn5B N15B 99.5(2) . .
N801 Mn5B N800 74.5(2) . .
C1M O1M Mn2A 127.2(7) . .
C2M O2M Mn3A 122.0(10) . .
C2N O2M Mn3A 126.4(13) . .
C3M O3M Mn4A 127.4(7) . .
C4M O4M Mn5A 120.2(7) . .
C5M O5M Mn2B 121.2(5) . .
C6M O6M Mn3B 125.3(6) . .
C7M O7M Mn4B 120(2) . .
C7N O7M Mn4B 124.2(13) . .
C8M O8M Mn5B 127.5(6) . .
C11A N11A Mn1A 171.1(7) . .
C11B N11B Mn1B 173.7(7) . .
C12A N12A Mn2A 166.1(7) . .
C12B N12B Mn2B 174.5(7) . .
C13A N13A Mn3A 165.1(8) . 2_767
C13B N13B Mn3B 173.6(6) . .
C14A N14A Mn4A 177.4(7) . .
C14B N14B Mn4B 161.0(7) . .
C15A N15A Mn5A 172.6(7) . .
C15B N15B Mn5B 166.4(6) . .
C21A N21A Mn1A 172.0(6) . .
C21B N21B Mn1B 170.7(7) . .
C22A N22A Mn2A 174.7(7) . .
C22B N22B Mn2B 162.6(6) . 2_656
C23A N23A Mn3A 160.6(7) . .
C33B N23B Mn3B 164.4(7) . 2_656
C24A N24A Mn4A 167.7(8) . .
C24B N24B Mn4B 162.6(7) . .
C25A N25A Mn5A 172.3(8) . 2_767
C25B N25B Mn5B 172.5(7) . 2_656
C31A N31A Mn1A 172.3(7) . .
C31B N31B Mn1B 163.1(7) . .
C32A N32A Mn2A 169.9(7) . 2_767
C32B N32B Mn2B 167.1(7) . 2_656
C33A N33A Mn3A 179.0(7) . .
C23B N33B Mn3B 169.7(7) . .
C34A N34A Mn4A 164.0(7) . .
C34B N34B Mn4B 166.7(7) . .
C35A N35A Mn5A 168.8(7) . .
C35B N35B Mn5B 173.6(7) . .
C100 N100 Mn2A 126.4(6) . .
C100 N100 C123 117.9(7) . .
C123 N100 Mn2A 115.6(5) . .
C121 N101 Mn2A 126.6(6) . .
C121 N101 C122 117.5(8) . .
C122 N101 Mn2A 115.7(6) . .
C200 N200 Mn3A 126.2(5) . .
C200 N200 C223 119.0(7) . .
C223 N200 Mn3A 114.8(6) . .
C221 N201 Mn3A 126.5(6) . .
C221 N201 C222 116.7(7) . .
C222 N201 Mn3A 116.8(5) . .
C300 N300 Mn4A 125.4(5) . .
C300 N300 C323 117.4(7) . .
C323 N300 Mn4A 116.8(5) . .
C321 N301 Mn4A 126.2(5) . .
C321 N301 C322 118.5(7) . .
C322 N301 Mn4A 115.2(5) . .
C400 N400 Mn5A 126.5(5) . .
C400 N400 C423 117.9(7) . .
C423 N400 Mn5A 115.6(5) . .
C421 N401 Mn5A 125.9(6) . .
C421 N401 C422 117.1(8) . .
C422 N401 Mn5A 117.0(5) . .
C500 N500 Mn2B 126.0(5) . .
C500 N500 C523 118.5(7) . .
C523 N500 Mn2B 115.4(5) . .
C521 N501 Mn2B 127.6(5) . .
C521 N501 C522 117.7(7) . .
C522 N501 Mn2B 114.5(5) . .
C600 N600 Mn3B 126.5(5) . .
C600 N600 C623 117.2(7) . .
C623 N600 Mn3B 116.2(5) . .
C621 N601 Mn3B 124.5(6) . .
C621 N601 C622 118.1(7) . .
C622 N601 Mn3B 116.8(5) . .
C700 N700 Mn4B 125.7(6) . .
C700 N700 C723 117.6(7) . .
C723 N700 Mn4B 115.3(5) . .
C721 N701 Mn4B 126.9(6) . .
C721 N701 C722 117.5(7) . .
C722 N701 Mn4B 114.5(5) . .
C800 N800 Mn5B 127.2(6) . .
C800 N800 C823 118.7(7) . .
C823 N800 Mn5B 113.8(5) . .
C821 N801 Mn5B 126.5(5) . .
C821 N801 C822 118.2(7) . .
C822 N801 Mn5B 115.3(5) . .
N11A C11A W1A 175.8(7) . .
N11B C11B W1B 174.7(7) . .
N12A C12A W1A 174.5(7) . .
N12B C12B W1B 177.6(7) . .
N13A C13A W1A 178.4(8) . .
N13B C13B W1B 175.1(7) . .
N14A C14A W1A 177.9(8) . .
N14B C14B W1B 177.7(7) . .
N15A C15A W1A 178.2(8) . .
N15B C15B W1B 175.3(7) . .
N16A C16A W1A 177.3(10) . .
N16B C16B W1B 179.4(9) . .
N17A C17A W1A 178.4(9) . .
N17B C17B W1B 177.4(8) . .
N18A C18A W1A 176.8(9) . .
N18B C18B W1B 178.6(7) . .
N21A C21A W2A 178.4(7) . .
N21B C21B W2B 177.6(7) . .
N22A C22A W2A 177.0(8) . .
N22B C22B W2B 177.7(7) . .
N23A C23A W2A 177.5(8) . .
N33B C23B W2B 177.6(7) . .
N24A C24A W2A 176.6(8) . .
N24B C24B W2B 176.3(7) . .
N25A C25A W2A 177.6(7) . .
N25B C25B W2B 177.2(7) . .
N26A C26A W2A 178.1(8) . .
N26B C26B W2B 179.0(8) . .
N27A C27A W2A 178.1(10) . .
N27B C27B W2B 178.3(9) . .
N28A C28A W2A 177.7(10) . .
N28B C28B W2B 178.8(8) . .
N31A C31A W3A 176.4(7) . .
N31B C31B W3B 177.3(7) . .
N32A C32A W3A 174.3(7) . .
N32B C32B W3B 179.7(8) . .
N33A C33A W3A 178.7(9) . .
N23B C33B W3B 171.2(7) . .
N34A C34A W3A 177.7(7) . .
N34B C34B W3B 176.0(8) . .
N35A C35A W3A 177.7(8) . .
N35B C35B W3B 176.5(7) . .
N36A C36A W3A 179.4(11) . .
N36B C36B W3B 177.8(8) . .
N37A C37A W3A 179.5(10) . .
N37B C37B W3B 179.5(11) . .
N38A C38A W3A 178.1(10) . .
N38B C38B W3B 177.8(9) . .
N100 C100 C101 124.0(8) . .
C102 C101 C100 119.6(8) . .
C101 C102 C103 119.6(8) . .
C101 C102 C109 117.9(7) . .
C109 C102 C103 122.5(8) . .
C104 C103 C102 119.6(8) . .
C108 C103 C102 122.2(8) . .
C108 C103 C104 118.2(8) . .
C105 C104 C103 121.6(9) . .
C104 C105 C106 119.5(10) . .
C105 C106 C107 120.7(9) . .
C106 C107 C108 119.4(9) . .
C103 C108 C107 120.5(9) . .
C110 C109 C102 123.8(8) . .
C123 C109 C102 117.6(8) . .
C123 C109 C110 118.6(8) . .
C111 C110 C109 121.9(8) . .
C110 C111 C112 121.2(9) . .
C113 C112 C111 123.6(9) . .
C122 C112 C111 118.5(8) . .
C122 C112 C113 117.8(8) . .
C112 C113 C114 122.2(8) . .
C120 C113 C112 118.6(9) . .
C120 C113 C114 119.3(9) . .
C115 C114 C113 121.0(11) . .
C119 C114 C113 120.8(12) . .
C119 C114 C115 118.2(11) . .
C114 C115 C116 120.3(15) . .
C117 C116 C115 119.0(18) . .
C118 C117 C116 121.3(15) . .
C119 C118 C117 118.9(17) . .
C118 C119 C114 122.2(16) . .
C113 C120 C121 119.9(9) . .
N101 C121 C120 123.3(8) . .
N101 C122 C112 122.8(8) . .
N101 C122 C123 116.6(8) . .
C112 C122 C123 120.5(8) . .
N100 C123 C109 122.8(8) . .
N100 C123 C122 117.8(7) . .
C109 C123 C122 119.3(8) . .
N200 C200 C201 122.9(8) . .
C202 C201 C200 120.0(9) . .
C201 C202 C203 119.5(9) . .
C201 C202 C209 118.1(9) . .
C209 C202 C203 122.1(8) . .
C204 C203 C202 119.8(9) . .
C204 C203 C208 119.4(10) . .
C208 C203 C202 120.8(10) . .
C203 C204 C205 120.7(10) . .
C206 C205 C204 119.5(11) . .
C207 C206 C205 120.7(11) . .
C206 C207 C208 120.3(11) . .
C203 C208 C207 119.4(11) . .
C202 C209 C210 123.4(8) . .
C202 C209 C223 118.6(7) . .
C223 C209 C210 117.8(8) . .
C211 C210 C209 121.5(8) . .
C210 C211 C212 122.3(8) . .
C213 C212 C211 125.1(7) . .
C222 C212 C211 117.8(8) . .
C222 C212 C213 117.0(8) . .
C212 C213 C214 122.2(7) . .
C220 C213 C212 118.4(8) . .
C220 C213 C214 119.4(8) . .
C215 C214 C213 122.9(8) . .
C215 C214 C219 118.5(8) . .
C219 C214 C213 118.5(8) . .
C214 C215 C216 120.6(9) . .
C217 C216 C215 119.5(9) . .
C218 C217 C216 121.2(8) . .
C217 C218 C219 119.0(9) . .
C214 C219 C218 121.1(9) . .
C213 C220 C221 119.8(8) . .
N201 C221 C220 124.5(8) . .
N201 C222 C212 123.6(8) . .
N201 C222 C223 115.9(7) . .
C212 C222 C223 120.3(8) . .
N200 C223 C209 121.5(8) . .
N200 C223 C222 118.1(8) . .
C209 C223 C222 120.2(7) . .
N300 C300 C301 123.6(8) . .
C302 C301 C300 119.5(8) . .
C301 C302 C303 119.4(8) . .
C301 C302 C309 118.0(8) . .
C309 C302 C303 122.6(8) . .
C304 C303 C302 119.8(9) . .
C304 C303 C308 120.2(9) . .
C308 C303 C302 120.0(9) . .
C303 C304 C305 120.5(10) . .
C306 C305 C304 118.1(11) . .
C307 C306 C305 121.6(10) . .
C306 C307 C308 119.4(10) . .
C303 C308 C307 120.1(10) . .
C302 C309 C310 123.9(8) . .
C323 C309 C302 118.3(8) . .
C323 C309 C310 117.6(8) . .
C311 C310 C309 122.1(8) . .
C310 C311 C312 121.7(8) . .
C313 C312 C311 123.9(8) . .
C322 C312 C311 118.0(8) . .
C322 C312 C313 118.0(7) . .
C312 C313 C314 122.3(7) . .
C320 C313 C312 117.7(8) . .
C320 C313 C314 119.9(8) . .
C315 C314 C313 122.4(8) . .
C315 C314 C319 119.1(9) . .
C319 C314 C313 118.5(8) . .
C314 C315 C316 119.8(10) . .
C317 C316 C315 120.0(11) . .
C316 C317 C318 119.9(10) . .
C319 C318 C317 120.5(10) . .
C318 C319 C314 120.8(10) . .
C313 C320 C321 120.6(8) . .
N301 C321 C320 123.1(8) . .
N301 C322 C312 122.2(8) . .
N301 C322 C323 117.9(7) . .
C312 C322 C323 119.8(7) . .
N300 C323 C309 123.1(7) . .
N300 C323 C322 116.2(7) . .
C309 C323 C322 120.7(7) . .
N400 C400 C401 123.6(7) . .
C402 C401 C400 119.8(7) . .
C401 C402 C403 120.3(7) . .
C401 C402 C409 118.2(7) . .
C409 C402 C403 121.4(7) . .
C404 C403 C402 120.4(8) . .
C404 C403 C408 119.1(8) . .
C408 C403 C402 120.6(8) . .
C405 C404 C403 121.5(8) . .
C404 C405 C406 119.3(8) . .
C405 C406 C407 119.7(8) . .
C408 C407 C406 120.3(8) . .
C407 C408 C403 120.1(8) . .
C402 C409 C410 124.6(7) . .
C423 C409 C402 118.0(7) . .
C423 C409 C410 117.3(7) . .
C411 C410 C409 122.2(7) . .
C410 C411 C412 121.9(7) . .
C413 C412 C411 124.0(7) . .
C422 C412 C411 118.2(7) . .
C422 C412 C413 117.8(8) . .
C412 C413 C414 124.7(8) . .
C420 C413 C412 117.3(8) . .
C420 C413 C414 118.0(8) . .
C415 C414 C413 121.0(8) . .
C419 C414 C413 119.9(9) . .
C419 C414 C415 118.9(8) . .
C416 C415 C414 120.0(8) . .
C417 C416 C415 120.6(9) . .
C416 C417 C418 120.1(9) . .
C417 C418 C419 119.8(9) . .
C414 C419 C418 120.6(10) . .
C413 C420 C421 120.2(9) . .
N401 C421 C420 123.7(9) . .
N401 C422 C412 123.8(8) . .
N401 C422 C423 116.5(7) . .
C412 C422 C423 119.8(7) . .
N400 C423 C409 122.5(7) . .
N400 C423 C422 117.1(7) . .
C409 C423 C422 120.4(7) . .
N500 C500 C501 122.3(8) . .
C502 C501 C500 120.7(8) . .
C501 C502 C503 121.3(7) . .
C501 C502 C509 118.6(7) . .
C509 C502 C503 120.0(7) . .
C504 C503 C502 120.2(8) . .
C504 C503 C508 119.1(8) . .
C508 C503 C502 120.6(8) . .
C503 C504 C505 120.7(10) . .
C506 C505 C504 119.3(10) . .
C507 C506 C505 120.8(9) . .
C506 C507 C508 120.2(10) . .
C507 C508 C503 119.9(9) . .
C502 C509 C510 124.3(7) . .
C502 C509 C523 116.7(7) . .
C523 C509 C510 118.9(8) . .
C511 C510 C509 122.0(7) . .
C510 C511 C512 121.0(8) . .
C513 C512 C511 122.3(8) . .
C522 C512 C511 118.3(8) . .
C522 C512 C513 119.4(7) . .
C512 C513 C514 120.7(7) . .
C520 C513 C512 117.6(8) . .
C520 C513 C514 121.7(8) . .
C515 C514 C513 120.6(8) . .
C519 C514 C513 120.8(8) . .
C519 C514 C515 118.5(8) . .
C516 C515 C514 120.8(9) . .
C517 C516 C515 120.2(9) . .
C516 C517 C518 119.4(9) . .
C517 C518 C519 120.3(9) . .
C514 C519 C518 120.7(9) . .
C513 C520 C521 119.8(8) . .
N501 C521 C520 124.0(7) . .
N501 C522 C512 121.5(8) . .
N501 C522 C523 117.6(7) . .
C512 C522 C523 121.0(7) . .
N500 C523 C509 123.1(8) . .
N500 C523 C522 118.1(7) . .
C509 C523 C522 118.7(7) . .
N600 C600 C601 124.3(7) . .
C602 C601 C600 120.0(7) . .
C601 C602 C603 118.9(7) . .
C601 C602 C609 117.9(8) . .
C609 C602 C603 123.2(7) . .
C604 C603 C602 119.0(8) . .
C608 C603 C602 121.9(8) . .
C608 C603 C604 119.1(9) . .
C603 C604 C605 120.1(9) . .
C606 C605 C604 121.0(10) . .
C605 C606 C607 119.3(9) . .
C608 C607 C606 120.4(10) . .
C603 C608 C607 120.2(10) . .
C610 C609 C602 124.3(8) . .
C623 C609 C602 116.9(7) . .
C623 C609 C610 118.7(8) . .
C611 C610 C609 121.5(9) . .
C610 C611 C612 122.0(8) . .
C613 C612 C611 123.1(8) . .
C613 C612 C622 118.5(8) . .
C622 C612 C611 118.3(8) . .
C612 C613 C614 123.3(9) . .
C620 C613 C612 117.6(8) . .
C620 C613 C614 119.1(8) . .
C615 C614 C613 120.4(10) . .
C615 C614 C619 119.1(10) . .
C619 C614 C613 120.6(10) . .
C614 C615 C616 119.5(12) . .
C617 C616 C615 118.3(12) . .
C616 C617 C618 123.2(11) . .
C617 C618 C619 118.2(13) . .
C618 C619 C614 121.7(12) . .
C613 C620 C621 120.9(9) . .
N601 C621 C620 122.0(9) . .
N601 C622 C612 122.9(8) . .
N601 C622 C623 117.0(7) . .
C612 C622 C623 120.1(8) . .
N600 C623 C609 123.6(7) . .
N600 C623 C622 117.0(7) . .
C609 C623 C622 119.3(7) . .
N700 C700 C701 123.5(8) . .
C700 C701 C702 119.5(8) . .
C701 C702 C703 119.1(8) . .
C701 C702 C709 117.7(8) . .
C709 C702 C703 123.2(8) . .
C704 C703 C702 119.9(9) . .
C704 C703 C708 120.0(9) . .
C708 C703 C702 119.9(8) . .
C703 C704 C705 119.7(10) . .
C706 C705 C704 120.6(10) . .
C705 C706 C707 120.5(9) . .
C706 C707 C708 120.0(10) . .
C703 C708 C707 119.2(9) . .
C710 C709 C702 122.7(8) . .
C723 C709 C702 118.0(8) . .
C723 C709 C710 119.4(8) . .
C711 C710 C709 121.1(8) . .
C710 C711 C712 121.8(8) . .
C713 C712 C711 123.9(7) . .
C713 C712 C722 118.9(8) . .
C722 C712 C711 117.2(7) . .
C712 C713 C714 123.8(8) . .
C720 C713 C712 117.5(8) . .
C720 C713 C714 118.7(7) . .
C715 C714 C713 120.8(8) . .
C715 C714 C719 119.0(8) . .
C719 C714 C713 120.2(8) . .
C714 C715 C716 121.3(9) . .
C715 C716 C717 119.1(9) . .
C718 C717 C716 119.5(8) . .
C717 C718 C719 120.5(9) . .
C714 C719 C718 120.4(9) . .
C713 C720 C721 120.0(8) . .
N701 C721 C720 123.8(8) . .
N701 C722 C712 122.3(7) . .
N701 C722 C723 117.6(7) . .
C712 C722 C723 120.1(7) . .
N700 C723 C709 123.6(7) . .
N700 C723 C722 116.3(7) . .
C709 C723 C722 120.1(7) . .
N800 C800 C801 123.8(8) . .
C802 C801 C800 119.9(9) . .
C801 C802 C803 121.0(8) . .
C801 C802 C809 118.0(8) . .
C809 C802 C803 120.9(8) . .
C804 C803 C802 120.5(10) . .
C804 C803 C808 119.0(10) . .
C808 C803 C802 120.4(9) . .
C803 C804 C805 120.6(13) . .
C806 C805 C804 120.3(13) . .
C805 C806 C807 120.3(12) . .
C806 C807 C808 119.7(14) . .
C803 C808 C807 120.1(13) . .
C802 C809 C810 124.0(8) . .
C823 C809 C802 118.6(7) . .
C823 C809 C810 117.4(8) . .
C811 C810 C809 122.3(8) . .
C810 C811 C812 121.4(7) . .
C813 C812 C811 124.4(7) . .
C822 C812 C811 118.3(8) . .
C822 C812 C813 117.2(7) . .
C812 C813 C814 121.2(7) . .
C820 C813 C812 118.7(7) . .
C820 C813 C814 120.0(7) . .
C815 C814 C813 122.0(7) . .
C815 C814 C819 119.0(7) . .
C819 C814 C813 119.0(8) . .
C816 C815 C814 120.1(8) . .
C815 C816 C817 120.8(8) . .
C818 C817 C816 120.0(8) . .
C817 C818 C819 119.8(8) . .
C818 C819 C814 120.3(8) . .
C813 C820 C821 119.2(8) . .
N801 C821 C820 124.2(8) . .
N801 C822 C812 122.4(8) . .
N801 C822 C823 118.3(7) . .
C812 C822 C823 119.3(7) . .
N800 C823 C809 120.8(8) . .
N800 C823 C822 117.9(7) . .
C809 C823 C822 121.1(7) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
W1A C11A 2.179(8) .
W1A C12A 2.165(10) .
W1A C13A 2.157(9) .
W1A C14A 2.142(8) .
W1A C15A 2.160(10) .
W1A C16A 2.141(10) .
W1A C17A 2.172(10) .
W1A C18A 2.165(10) .
W1B C11B 2.188(8) .
W1B C12B 2.172(9) .
W1B C13B 2.162(8) .
W1B C14B 2.146(8) .
W1B C15B 2.177(8) .
W1B C16B 2.167(9) .
W1B C17B 2.149(8) .
W1B C18B 2.164(8) .
W2A C21A 2.179(9) .
W2A C22A 2.169(8) .
W2A C23A 2.148(9) .
W2A C24A 2.152(9) .
W2A C25A 2.160(9) .
W2A C26A 2.163(9) .
W2A C27A 2.182(9) .
W2A C28A 2.166(10) .
W2B C21B 2.163(8) .
W2B C22B 2.162(8) .
W2B C23B 2.188(9) .
W2B C24B 2.141(8) .
W2B C25B 2.162(9) .
W2B C26B 2.167(8) .
W2B C27B 2.162(9) .
W2B C28B 2.168(9) .
W3A C31A 2.162(8) .
W3A C32A 2.169(9) .
W3A C33A 2.169(9) .
W3A C34A 2.164(9) .
W3A C35A 2.149(9) .
W3A C36A 2.176(10) .
W3A C37A 2.128(9) .
W3A C38A 2.154(10) .
W3B C31B 2.168(8) .
W3B C32B 2.148(7) .
W3B C33B 2.178(9) .
W3B C34B 2.173(9) .
W3B C35B 2.153(9) .
W3B C36B 2.182(9) .
W3B C37B 2.136(10) .
W3B C38B 2.181(9) .
Mn1A N11A 2.197(7) .
Mn1A N11A 2.197(7) 2_767
Mn1A N21A 2.225(7) .
Mn1A N21A 2.225(7) 2_767
Mn1A N31A 2.210(7) .
Mn1A N31A 2.210(7) 2_767
Mn1B N11B 2.217(6) 2_656
Mn1B N11B 2.217(6) .
Mn1B N21B 2.249(7) 2_656
Mn1B N21B 2.249(7) .
Mn1B N31B 2.171(7) .
Mn1B N31B 2.171(7) 2_656
Mn2A O1M 2.196(6) .
Mn2A N12A 2.214(9) .
Mn2A N22A 2.214(7) .
Mn2A N32A 2.255(8) 2_767
Mn2A N100 2.268(7) .
Mn2A N101 2.261(7) .
Mn2B O5M 2.298(6) .
Mn2B N12B 2.177(8) .
Mn2B N22B 2.216(7) 2_656
Mn2B N32B 2.182(7) 2_656
Mn2B N500 2.236(6) .
Mn2B N501 2.245(7) .
Mn3A O2M 2.245(6) .
Mn3A N13A 2.184(7) 2_767
Mn3A N23A 2.242(8) .
Mn3A N33A 2.170(8) .
Mn3A N200 2.248(7) .
Mn3A N201 2.220(7) .
Mn3B O6M 2.192(7) .
Mn3B N13B 2.202(7) .
Mn3B N23B 2.249(8) 2_656
Mn3B N33B 2.250(7) .
Mn3B N600 2.275(7) .
Mn3B N601 2.248(7) .
Mn4A O3M 2.248(6) .
Mn4A N14A 2.165(7) .
Mn4A N24A 2.169(8) .
Mn4A N34A 2.244(8) .
Mn4A N300 2.223(6) .
Mn4A N301 2.242(7) .
Mn4B O7M 2.184(6) .
Mn4B N14B 2.153(7) .
Mn4B N24B 2.167(7) .
Mn4B N34B 2.281(7) .
Mn4B N700 2.212(7) .
Mn4B N701 2.219(7) .
Mn5A O4M 2.241(7) .
Mn5A N15A 2.210(8) .
Mn5A N25A 2.168(7) 2_767
Mn5A N35A 2.139(8) .
Mn5A N400 2.253(7) .
Mn5A N401 2.233(7) .
Mn5B O8M 2.241(6) .
Mn5B N15B 2.256(7) .
Mn5B N25B 2.171(7) 2_656
Mn5B N35B 2.164(7) .
Mn5B N800 2.257(7) .
Mn5B N801 2.241(6) .
O1M C1M 1.468(17) .
O2M C2M 1.42(2) .
O2M C2N 1.526(17) .
O3M C3M 1.421(13) .
O4M C4M 1.436(13) .
O5M C5M 1.440(10) .
O6M C6M 1.417(12) .
O7M C7M 1.394(19) .
O7M C7N 1.36(3) .
O8M C8M 1.412(11) .
O8SA C8S 1.403(18) .
O8SB C8S 1.450(17) .
O9S C9S 1.377(17) .
O10S C10S 1.42(2) .
O11S C11S 1.44(2) .
O12S C12S 1.446(13) .
O13S C13S 1.43(2) .
O14S C14S 1.434(13) .
O15S C15S 1.395(18) .
O16S C16S 1.357(16) .
O17S C17S 1.429(12) .
O18S C18S 1.364(18) .
O19S C19S 1.43(4) .
O20S C20S 1.39(2) .
O21S C21S 1.41(2) .
O22S C22S 1.413(18) .
O23S C23S 1.459(13) .
O24S C24S 1.433(13) .
C0AA O25S 1.39(2) .
O26S C26S 1.430(18) .
O27S C27S 1.46(4) .
O28S C28S 1.46(2) .
O29S C29S 1.433(13) .
O30S C30S 1.417(17) .
O31S C31S 1.425(18) .
O32S C32S 1.401(18) .
O33S C33S 1.376(14) .
O34S C34S 1.424(19) .
O35S C35S 1.384(18) .
O36S C36S 1.425(14) .
O37S C37S 1.396(17) .
O38S C38S 1.38(2) .
O39S C39S 1.40(2) .
O40S C40S 1.38(2) .
O41S C41S 1.423(19) .
O42S C42S 1.438(13) .
O43S C43S 1.400(19) .
O44S C44S 1.33(6) .
O45S C45S 1.55(4) .
O46S C46S 1.423(17) .
O47S C47S 1.402(13) .
O48S C48S 1.419(14) .
O49S C49S 1.38(2) .
O50S C50S 1.439(18) .
O51S C51S 1.387(15) .
O52S C52S 1.393(19) .
O53S C53S 1.40(2) .
N11A C11A 1.121(10) .
N11B C11B 1.113(9) .
N12A C12A 1.150(11) .
N12B C12B 1.138(11) .
N13A C13A 1.144(11) .
N13B C13B 1.182(10) .
N14A C14A 1.158(10) .
N14B C14B 1.133(10) .
N15A C15A 1.138(11) .
N15B C15B 1.123(10) .
N16A C16A 1.145(14) .
N16B C16B 1.153(11) .
N17A C17A 1.133(12) .
N17B C17B 1.142(11) .
N18A C18A 1.138(12) .
N18B C18B 1.146(10) .
N21A C21A 1.134(10) .
N21B C21B 1.139(10) .
N22A C22A 1.157(10) .
N22B C22B 1.150(10) .
N23A C23A 1.141(11) .
N23B C33B 1.134(10) .
N24A C24A 1.155(11) .
N24B C24B 1.159(10) .
N25A C25A 1.148(11) .
N25B C25B 1.152(11) .
N26A C26A 1.152(11) .
N26B C26B 1.150(10) .
N27A C27A 1.133(11) .
N27B C27B 1.139(11) .
N28A C28A 1.132(12) .
N28B C28B 1.144(11) .
N31A C31A 1.141(10) .
N31B C31B 1.120(10) .
N32A C32A 1.160(11) .
N32B C32B 1.153(10) .
N33A C33A 1.129(11) .
N33B C23B 1.150(10) .
N34A C34A 1.147(11) .
N34B C34B 1.143(10) .
N35A C35A 1.159(11) .
N35B C35B 1.152(11) .
N36A C36A 1.139(12) .
N36B C36B 1.138(11) .
N37A C37A 1.167(12) .
N37B C37B 1.153(13) .
N38A C38A 1.160(13) .
N38B C38B 1.131(11) .
N100 C100 1.319(11) .
N100 C123 1.351(11) .
N101 C121 1.320(11) .
N101 C122 1.369(11) .
N200 C200 1.319(11) .
N200 C223 1.360(10) .
N201 C221 1.314(11) .
N201 C222 1.365(11) .
N300 C300 1.333(10) .
N300 C323 1.368(10) .
N301 C321 1.320(10) .
N301 C322 1.370(10) .
N400 C400 1.321(10) .
N400 C423 1.364(10) .
N401 C421 1.320(11) .
N401 C422 1.355(11) .
N500 C500 1.317(10) .
N500 C523 1.347(10) .
N501 C521 1.323(10) .
N501 C522 1.371(10) .
N600 C600 1.321(10) .
N600 C623 1.351(10) .
N601 C621 1.337(11) .
N601 C622 1.357(11) .
N700 C700 1.342(10) .
N700 C723 1.354(10) .
N701 C721 1.332(10) .
N701 C722 1.353(10) .
N800 C800 1.304(11) .
N800 C823 1.387(10) .
N801 C821 1.313(10) .
N801 C822 1.356(10) .
C100 C101 1.393(12) .
C101 C102 1.379(12) .
C102 C103 1.493(11) .
C102 C109 1.430(12) .
C103 C104 1.400(13) .
C103 C108 1.387(12) .
C104 C105 1.366(13) .
C105 C106 1.377(14) .
C106 C107 1.383(14) .
C107 C108 1.395(13) .
C109 C110 1.421(12) .
C109 C123 1.415(12) .
C110 C111 1.359(12) .
C111 C112 1.431(12) .
C112 C113 1.416(13) .
C112 C122 1.400(13) .
C113 C114 1.485(14) .
C113 C120 1.363(13) .
C114 C115 1.390(18) .
C114 C119 1.389(17) .
C115 C116 1.398(17) .
C116 C117 1.39(3) .
C117 C118 1.37(3) .
C118 C119 1.37(2) .
C120 C121 1.399(14) .
C122 C123 1.448(11) .
C200 C201 1.406(13) .
C201 C202 1.372(12) .
C202 C203 1.526(13) .
C202 C209 1.415(13) .
C203 C204 1.379(14) .
C203 C208 1.382(14) .
C204 C205 1.405(14) .
C205 C206 1.370(16) .
C206 C207 1.360(17) .
C207 C208 1.421(15) .
C209 C210 1.436(11) .
C209 C223 1.420(12) .
C210 C211 1.359(12) .
C211 C212 1.431(12) .
C212 C213 1.424(12) .
C212 C222 1.413(11) .
C213 C214 1.491(11) .
C213 C220 1.368(12) .
C214 C215 1.383(12) .
C214 C219 1.388(12) .
C215 C216 1.406(12) .
C216 C217 1.372(14) .
C217 C218 1.370(14) .
C218 C219 1.405(12) .
C220 C221 1.393(11) .
C222 C223 1.448(12) .
C300 C301 1.401(12) .
C301 C302 1.383(12) .
C302 C303 1.497(12) .
C302 C309 1.424(12) .
C303 C304 1.370(14) .
C303 C308 1.392(13) .
C304 C305 1.417(13) .
C305 C306 1.402(17) .
C306 C307 1.364(17) .
C307 C308 1.405(13) .
C309 C310 1.451(12) .
C309 C323 1.396(11) .
C310 C311 1.340(12) .
C311 C312 1.429(12) .
C312 C313 1.425(12) .
C312 C322 1.424(11) .
C313 C314 1.480(12) .
C313 C320 1.386(12) .
C314 C315 1.383(13) .
C314 C319 1.390(13) .
C315 C316 1.395(14) .
C316 C317 1.373(16) .
C317 C318 1.380(16) .
C318 C319 1.357(13) .
C320 C321 1.397(12) .
C322 C323 1.439(11) .
C400 C401 1.385(11) .
C401 C402 1.380(11) .
C402 C403 1.497(11) .
C402 C409 1.413(11) .
C403 C404 1.386(12) .
C403 C408 1.399(12) .
C404 C405 1.376(12) .
C405 C406 1.394(13) .
C406 C407 1.400(13) .
C407 C408 1.374(12) .
C409 C410 1.445(11) .
C409 C423 1.407(11) .
C410 C411 1.342(11) .
C411 C412 1.443(11) .
C412 C413 1.425(11) .
C412 C422 1.397(11) .
C413 C414 1.496(12) .
C413 C420 1.379(12) .
C414 C415 1.396(12) .
C414 C419 1.373(13) .
C415 C416 1.391(12) .
C416 C417 1.356(13) .
C417 C418 1.382(15) .
C418 C419 1.396(14) .
C420 C421 1.392(13) .
C422 C423 1.468(11) .
C500 C501 1.406(11) .
C501 C502 1.352(12) .
C502 C503 1.488(10) .
C502 C509 1.421(11) .
C503 C504 1.387(13) .
C503 C508 1.397(12) .
C504 C505 1.388(13) .
C505 C506 1.379(16) .
C506 C507 1.373(15) .
C507 C508 1.384(12) .
C509 C510 1.423(12) .
C509 C523 1.423(10) .
C510 C511 1.354(12) .
C511 C512 1.435(11) .
C512 C513 1.415(12) .
C512 C522 1.411(12) .
C513 C514 1.478(12) .
C513 C520 1.373(11) .
C514 C515 1.402(12) .
C514 C519 1.381(12) .
C515 C516 1.389(13) .
C516 C517 1.382(13) .
C517 C518 1.389(14) .
C518 C519 1.396(13) .
C520 C521 1.397(12) .
C522 C523 1.438(12) .
C600 C601 1.395(11) .
C601 C602 1.376(11) .
C602 C603 1.493(12) .
C602 C609 1.435(11) .
C603 C604 1.385(12) .
C603 C608 1.383(13) .
C604 C605 1.386(13) .
C605 C606 1.359(15) .
C606 C607 1.388(15) .
C607 C608 1.383(13) .
C609 C610 1.427(12) .
C609 C623 1.427(11) .
C610 C611 1.351(12) .
C611 C612 1.439(13) .
C612 C613 1.406(12) .
C612 C622 1.409(11) .
C613 C614 1.484(12) .
C613 C620 1.383(14) .
C614 C615 1.380(15) .
C614 C619 1.386(15) .
C615 C616 1.420(15) .
C616 C617 1.355(18) .
C617 C618 1.365(18) .
C618 C619 1.370(15) .
C620 C621 1.401(13) .
C622 C623 1.452(11) .
C700 C701 1.382(12) .
C701 C702 1.389(12) .
C702 C703 1.489(12) .
C702 C709 1.440(12) .
C703 C704 1.379(13) .
C703 C708 1.389(13) .
C704 C705 1.401(13) .
C705 C706 1.350(15) .
C706 C707 1.381(15) .
C707 C708 1.405(13) .
C709 C710 1.427(12) .
C709 C723 1.382(12) .
C710 C711 1.346(12) .
C711 C712 1.450(12) .
C712 C713 1.410(11) .
C712 C722 1.411(11) .
C713 C714 1.497(11) .
C713 C720 1.376(12) .
C714 C715 1.379(13) .
C714 C719 1.381(12) .
C715 C716 1.392(12) .
C716 C717 1.397(14) .
C717 C718 1.377(14) .
C718 C719 1.391(12) .
C720 C721 1.388(11) .
C722 C723 1.448(11) .
C800 C801 1.390(13) .
C801 C802 1.376(12) .
C802 C803 1.489(12) .
C802 C809 1.422(12) .
C803 C804 1.366(14) .
C803 C808 1.385(15) .
C804 C805 1.401(16) .
C805 C806 1.35(2) .
C806 C807 1.37(2) .
C807 C808 1.402(15) .
C809 C810 1.425(11) .
C809 C823 1.413(12) .
C810 C811 1.346(12) .
C811 C812 1.433(11) .
C812 C813 1.424(12) .
C812 C822 1.419(11) .
C813 C814 1.508(10) .
C813 C820 1.375(11) .
C814 C815 1.393(12) .
C814 C819 1.396(12) .
C815 C816 1.378(11) .
C816 C817 1.379(12) .
C817 C818 1.378(13) .
C818 C819 1.394(11) .
C820 C821 1.389(11) .
C822 C823 1.429(12) .
