# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

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

data_1
_database_code_depnum_ccdc_archive 'CCDC 1923703'
loop_
_audit_author_name
_audit_author_address
'Jedrzej Kobylarczyk'
;Faculty of Chemistry, Jagiellonian University, Krakow, Poland
Poland
;
_audit_update_record             
;
2019-06-17 deposited with the CCDC.	2019-11-18 downloaded from the CCDC.
;
_audit_creation_date             2019-03-27
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_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
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -0.8490 6.8722 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   20.2710(13)
_cell_length_b                   20.3406(13)
_cell_length_c                   20.3665(13)
_cell_angle_alpha                93.7930(10)
_cell_angle_beta                 98.1180(10)
_cell_angle_gamma                96.5350(10)
_cell_volume                     8230.5(9)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9934
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.26
_cell_measurement_theta_min      2.66
_shelx_estimated_absorpt_T_max   0.808
_shelx_estimated_absorpt_T_min   0.577
_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_absorpt_special_details   ?
_exptl_crystal_colour            'dark brown'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.152
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2837
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_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_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_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_source                   ?
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                20733
_reflns_number_total             29042
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         2.249
_refine_diff_density_min         -1.148
_refine_diff_density_rms         0.147
_refine_ls_extinction_coef       .
_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_R_factor_all          0.0844
_refine_ls_R_factor_gt           0.0501
_refine_ls_restrained_S_all      1.021
_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
_refine_special_details          SQUEEZE
_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)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
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


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
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) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
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) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1a
_database_code_depnum_ccdc_archive 'CCDC 1923705'
loop_
_audit_author_name
_audit_author_address
'Jedrzej Kobylarczyk'
;Faculty of Chemistry, Jagiellonian University, Krakow, Poland
Poland
;
_audit_update_record             
;
2019-06-17 deposited with the CCDC.	2019-11-18 downloaded from the CCDC.
;
_audit_creation_date             2019-06-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1

_audit_contact_author            
;
Maciej Kubicki   
Faculty of Chemistry 
Adam Mickiewicz University
Grunwaldzka 6              
60-780 Poznań   
Poland             
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C198 H220 Mn9 N64 O8 W6, 4(C6 H14 O), 2(H2 O)'
_chemical_formula_sum            'C222 H280 Mn9 N64 O14 W6'
_chemical_formula_weight         5666.64
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 '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'
W W -0.8490 6.8722 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   16.0808(10)
_cell_length_b                   20.4138(10)
_cell_length_c                   20.5125(13)
_cell_angle_alpha                82.386(5)
_cell_angle_beta                 74.694(5)
_cell_angle_gamma                86.907(4)
_cell_volume                     6436.3(7)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    10359
_cell_measurement_temperature    100(1)
_cell_measurement_theta_max      25.1560
_cell_measurement_theta_min      3.4460
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.157
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.81863
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark red'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.462
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2841
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1213
_diffrn_reflns_av_unetI/netI     0.1395
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_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            112115
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         3.021
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean 16.2413
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       ω-scan
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                14381
_reflns_number_total             22598
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlis Pro (Agilent Technologies (2011))'
_computing_data_collection       'CrysAlis Pro (Agilent Technologies (2011))'
_computing_data_reduction        'CrysAlis Pro (Agilent Technologies (2011))'
_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    'SIR97 (Burla et al.,  2007)'
_refine_diff_density_max         2.520
_refine_diff_density_min         -1.354
_refine_diff_density_rms         0.210
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1455
_refine_ls_number_reflns         22598
_refine_ls_number_restraints     820
_refine_ls_R_factor_all          0.1187
_refine_ls_R_factor_gt           0.0667
_refine_ls_restrained_S_all      1.090
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0189P)²+27.3455P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1166
_refine_ls_wR_factor_ref         0.1318
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, {H2SA,H2SB,H2SC} of C2S, {H3SA,H3SB,H3SC} of C3S, {H5SA,
  H5SB,H5SC} of C5S, {H6SA,H6SB,H6SC} of C6S, All O(H) groups, All O(H,H) groups
 At 1.5 times of:
  {H85A,H85B,H85C} of C85, {H86A,H86B,H86C} of C86, {H10D,H10E,H10F} of C104,
  {H10G,H10H,H10I} of C105, {H95A,H95B,H95C} of C95, {H93A,H93B,H93C} of C93,
  {H94A,H94B,H94C} of C94, {H11G,H11H,H11I} of C113, {H10A,H10B,H10C} of C106,
  {H11A,H11B,H11C} of C115, {H11D,H11E,H11F} of C114, {H8SA,H8SB,H8SC} of C8S,
  {H9SA,H9SB,H9SC} of C9S, {H11J,H11K,H11L} of C11S, {H12A,H12B,H12C} of C12S,
  {H54A,H54B,H54C} of C54, {H55A,H55B,H55C} of C55, {H45A,H45B,H45C} of C45,
  {H65A,H65B,H65C} of C65, {H53A,H53B,H53C} of C53, {H46A,H46B,H46C} of C46,
  {H66A,H66B,H66C} of C66, {H64A,H64B,H64C} of C64, {H44A,H44B,H44C} of C44,
  {H73A,H73B,H73C} of C73, {H75A,H75B,H75C} of C75, {H74A,H74B,H74C} of C74,
  {H84A,H84B,H84C} of C84, {H2A,H2B,H2C} of C2, {H3A,H3B,H3C} of C3, {H4A,H4B,
  H4C} of C4
2. Restrained distances
 C83-C86 = C72-C75 = C72-C73
 1.54 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(C31) \\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(O3S) \\sim Ueq, Uanis(C7S)
\\sim Ueq, Uanis(C8S) \\sim Ueq, Uanis(C9S) \\sim Ueq, Uanis(C10S) \\sim Ueq,
Uanis(C11S) \\sim Ueq, Uanis(C12S) \\sim Ueq, Uanis(N36) \\sim Ueq, Uanis(C32)
\\sim Ueq, Uanis(C35) \\sim Ueq, Uanis(C15) \\sim Ueq, Uanis(C31) \\sim Ueq,
Uanis(N23) \\sim Ueq, Uanis(C72) \\sim Ueq, Uanis(C12) \\sim Ueq, Uanis(C23)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.01
Uanis(C75) \\sim Ueq, Uanis(C73) \\sim Ueq, Uanis(C74) \\sim Ueq: with sigma of
0.1 and sigma for terminal atoms of 0.01
Uanis(C86) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.01
4. Rigid body (RIGU) restrains
 N40, N41, C40, C41, C42, C43, C44, C45, C46, C47, C48, C49, C50, C51, C52,
 C53, C54, C55, C56, C57
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 N100, N101, C100, C101, C102, C103, C104, C105, C106, C107, C108, C109, C110,
 C111, C112, C113, C114, C115, C116, C117
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 O2, C2
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
 O3S, C7S, C8S, C9S, C10S, C11S, C12S
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
 N60, N61, C60, C61, C62, C63, C64, C65, C66, C67, C68, C69, C70, C71, C72,
 C73, C74, C75, C76, C77
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 N80, N81, C80, C81, C82, C83, C84, C85, C86, C87, C88, C89, C90, C91, C92,
 C93, C94, C95, C96, C97
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
5. Same fragment restrains
{O3S, C7S, C9S, C8S, C10S, C11S, C12S} sigma for 1-2: 0.01, 1-3: 0.01
as
{O2S, C1S, C2S, C3S, C4S, C5S, C6S}
6.a Riding coordinates:
 O1(H1A,H1B), O2(H2), O3(H3), O4(H4), O1S(H1SA,H1SB)
6.b Ternary CH refined with riding coordinates:
 C1S(H1S), C4S(H4S), C7S(H7S), C10S(H10S)
6.c Aromatic/amide H refined with riding coordinates:
 C40(H40), C41(H41), C47(H47), C50(H50), C56(H56), C57(H57), C60(H60),
 C61(H61), C67(H67), C70(H70), C76(H76), C77(H77), C80(H80), C81(H81), C87(H87),
  C90(H90), C96(H96), C97(H97), C100(H100), C101(H101), C107(H107), C110(H110),
 C116(H116), C117(H117)
6.d Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C44(H44A,H44B,H44C),
 C45(H45A,H45B,H45C), C46(H46A,H46B,H46C), C53(H53A,H53B,H53C), C54(H54A,H54B,
 H54C), C55(H55A,H55B,H55C), C64(H64A,H64B,H64C), C65(H65A,H65B,H65C), C66(H66A,
 H66B,H66C), C73(H73A,H73B,H73C), C74(H74A,H74B,H74C), C75(H75A,H75B,H75C),
 C84(H84A,H84B,H84C), C85(H85A,H85B,H85C), C86(H86A,H86B,H86C), C93(H93A,H93B,
 H93C), C94(H94A,H94B,H94C), C95(H95A,H95B,H95C), C104(H10D,H10E,H10F),
 C105(H10G,H10H,H10I), C106(H10A,H10B,H10C), C113(H11G,H11H,H11I), C114(H11D,
 H11E,H11F), C115(H11A,H11B,H11C), C2S(H2SA,H2SB,H2SC), C3S(H3SA,H3SB,H3SC),
 C5S(H5SA,H5SB,H5SC), C6S(H6SA,H6SB,H6SC), C8S(H8SA,H8SB,H8SC), C9S(H9SA,H9SB,
 H9SC), C11S(H11J,H11K,H11L), C12S(H12A,H12B,H12C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
W1 W 0.56947(3) 0.25156(2) 0.61107(2) 0.01655(12) Uani 1 1 d . . . . .
W2 W 0.36101(3) 0.54772(2) 0.76378(2) 0.01617(11) Uani 1 1 d . . . . .
W3 W 0.17786(3) 0.41365(2) 0.51463(2) 0.01562(11) Uani 1 1 d . . . . .
Mn1 Mn 0.500000 0.500000 0.500000 0.0138(5) Uani 1 2 d S T P . .
Mn2 Mn 0.84083(10) 0.34717(7) 0.40011(8) 0.0186(4) Uani 1 1 d . . . . .
Mn3 Mn 0.69095(10) 0.43780(7) 0.72913(8) 0.0178(4) Uani 1 1 d . . . . .
Mn4 Mn 0.24195(10) 0.31429(7) 0.74613(8) 0.0195(4) Uani 1 1 d . . . . .
Mn5 Mn 0.43876(10) 0.25198(7) 0.38973(8) 0.0179(4) Uani 1 1 d . . . . .
O1 O 0.9612(4) 0.3789(3) 0.3225(3) 0.0267(19) Uani 1 1 d . . . . .
H1A H 0.959274 0.419518 0.309048 0.032 Uiso 1 1 d R . . . .
H1B H 0.999114 0.373108 0.344288 0.032 Uiso 1 1 d R . . . .
O2 O 0.8173(5) 0.3838(3) 0.7062(4) 0.031(2) Uani 1 1 d . U . . .
H2 H 0.862273 0.393504 0.675183 0.038 Uiso 1 1 d R . . . .
O3 O 0.1767(4) 0.2342(3) 0.7103(3) 0.0257(18) Uani 1 1 d . . . . .
H3 H 0.163836 0.243241 0.672931 0.031 Uiso 1 1 d R . . . .
O4 O 0.3702(4) 0.2708(3) 0.3060(4) 0.0296(19) Uani 1 1 d . . . . .
H4 H 0.327925 0.248011 0.306617 0.036 Uiso 1 1 d R . . . .
N11 N 0.5213(5) 0.3967(4) 0.5387(4) 0.019(2) Uani 1 1 d . . . . .
N12 N 0.7307(6) 0.3068(4) 0.4817(5) 0.024(2) Uani 1 1 d . . . . .
N13 N 0.6415(6) 0.3625(4) 0.6846(4) 0.022(2) Uani 1 1 d . . . . .
N14 N 0.3627(6) 0.2787(4) 0.6814(4) 0.023(2) Uani 1 1 d . . . . .
N15 N 0.5035(5) 0.2382(4) 0.4731(5) 0.023(2) Uani 1 1 d . . . . .
N16 N 0.5085(7) 0.0961(4) 0.6285(5) 0.037(3) Uani 1 1 d . . . . .
N17 N 0.7461(7) 0.1696(5) 0.6321(5) 0.045(3) Uani 1 1 d . . . . .
N18 N 0.5331(6) 0.1993(4) 0.7762(5) 0.028(2) Uani 1 1 d . . . . .
N21 N 0.4534(5) 0.5145(4) 0.6071(5) 0.021(2) Uani 1 1 d . . . . .
N22 N 0.2357(5) 0.6042(4) 0.6634(4) 0.022(2) Uani 1 1 d . . . . .
N23 N 0.5619(5) 0.4924(4) 0.7550(4) 0.021(2) Uani 1 1 d . U . . .
N24 N 0.3124(6) 0.3911(4) 0.7700(4) 0.025(2) Uani 1 1 d . . . . .
N25 N 0.4787(5) 0.6718(4) 0.6724(4) 0.021(2) Uani 1 1 d . . . . .
N26 N 0.2916(6) 0.6882(5) 0.8249(4) 0.030(2) Uani 1 1 d . . . . .
N27 N 0.3678(6) 0.5079(4) 0.9232(4) 0.031(2) Uani 1 1 d . . . . .
N28 N 0.1563(6) 0.5239(5) 0.8498(5) 0.038(3) Uani 1 1 d . . . . .
N31 N 0.3645(6) 0.4747(4) 0.5090(4) 0.021(2) Uani 1 1 d . . . . .
N32 N 0.1420(5) 0.5680(4) 0.5494(4) 0.021(2) Uani 1 1 d . . . . .
N33 N 0.2556(6) 0.4980(4) 0.3634(4) 0.022(2) Uani 1 1 d . . . . .
N34 N 0.1950(6) 0.3830(4) 0.6731(4) 0.022(2) Uani 1 1 d . . . . .
N35 N 0.3336(6) 0.3134(4) 0.4438(4) 0.024(2) Uani 1 1 d . . . . .
N36 N 0.1311(6) 0.2590(4) 0.5807(5) 0.030(2) Uani 1 1 d . U . . .
N37 N 0.0766(6) 0.3791(4) 0.4030(5) 0.027(2) Uani 1 1 d . . . . .
N38 N -0.0274(6) 0.4171(5) 0.6030(5) 0.036(3) Uani 1 1 d . . . . .
N40 N 0.8525(5) 0.2557(4) 0.3462(4) 0.0245(19) Uani 1 1 d . U . . .
N41 N 0.9146(5) 0.2714(4) 0.4510(4) 0.0175(17) Uani 1 1 d . U . . .
N60 N 0.6494(5) 0.3881(4) 0.8345(4) 0.0202(18) Uani 1 1 d . U . . .
N61 N 0.7454(5) 0.4950(4) 0.7942(4) 0.0210(18) Uani 1 1 d . U . . .
N80 N 0.1152(6) 0.3180(4) 0.8278(4) 0.029(2) Uani 1 1 d . U . . .
N81 N 0.2551(5) 0.2473(4) 0.8383(4) 0.0199(18) Uani 1 1 d . U . . .
N100 N 0.3764(5) 0.1580(4) 0.4356(4) 0.0178(17) Uani 1 1 d . U . . .
N101 N 0.5093(5) 0.1751(4) 0.3258(4) 0.0179(17) Uani 1 1 d . U . . .
C2 C 0.8299(11) 0.3119(8) 0.7163(9) 0.095(6) Uani 1 1 d . U . . .
H2A H 0.786608 0.293151 0.756816 0.142 Uiso 1 1 calc GR . . . .
H2B H 0.887704 0.301474 0.722518 0.142 Uiso 1 1 calc GR . . . .
H2C H 0.823740 0.293006 0.676360 0.142 Uiso 1 1 calc GR . . . .
C3 C 0.2124(9) 0.1674(6) 0.7061(7) 0.062(4) Uani 1 1 d . . . . .
H3A H 0.269700 0.168877 0.673929 0.092 Uiso 1 1 calc GR . . . .
H3B H 0.174429 0.140789 0.690257 0.092 Uiso 1 1 calc GR . . . .
H3C H 0.217259 0.147462 0.751126 0.092 Uiso 1 1 calc GR . . . .
C4 C 0.3400(8) 0.3347(5) 0.2791(6) 0.037(3) Uani 1 1 d . . . . .
H4A H 0.292163 0.351194 0.313901 0.056 Uiso 1 1 calc GR . . . .
H4B H 0.320161 0.329678 0.238792 0.056 Uiso 1 1 calc GR . . . .
H4C H 0.387225 0.366072 0.266527 0.056 Uiso 1 1 calc GR . . . .
C11 C 0.5366(6) 0.3474(5) 0.5662(5) 0.015(2) Uani 1 1 d . . . . .
C12 C 0.6751(7) 0.2853(5) 0.5267(5) 0.019(3) Uani 1 1 d . U . . .
C13 C 0.6173(7) 0.3249(5) 0.6585(5) 0.021(3) Uani 1 1 d . . . . .
C14 C 0.4344(8) 0.2680(5) 0.6554(5) 0.023(3) Uani 1 1 d . . . . .
C15 C 0.5269(7) 0.2391(5) 0.5220(6) 0.022(3) Uani 1 1 d . U . . .
C16 C 0.5287(7) 0.1502(6) 0.6223(5) 0.027(3) Uani 1 1 d . . . . .
C17 C 0.6836(8) 0.1974(6) 0.6241(6) 0.032(3) Uani 1 1 d . . . . .
C18 C 0.5470(6) 0.2170(5) 0.7189(6) 0.021(3) Uani 1 1 d . . . . .
C21 C 0.4217(7) 0.5227(5) 0.6620(6) 0.020(3) Uani 1 1 d . . . . .
C22 C 0.2784(6) 0.5853(5) 0.6983(5) 0.014(2) Uani 1 1 d . . . . .
C23 C 0.4932(7) 0.5115(5) 0.7607(5) 0.021(3) Uani 1 1 d . U . . .
C24 C 0.3342(7) 0.4435(6) 0.7694(5) 0.025(3) Uani 1 1 d . . . . .
C25 C 0.4394(7) 0.6290(5) 0.7050(5) 0.023(3) Uani 1 1 d . . . . .
C26 C 0.3167(7) 0.6390(6) 0.8057(5) 0.023(3) Uani 1 1 d . . . . .
C27 C 0.3660(7) 0.5215(5) 0.8675(6) 0.022(3) Uani 1 1 d . . . . .
C28 C 0.2285(7) 0.5316(5) 0.8217(5) 0.020(3) Uani 1 1 d . . . . .
C31 C 0.2997(7) 0.4536(5) 0.5131(5) 0.017(2) Uani 1 1 d . U . . .
C32 C 0.1492(7) 0.5159(6) 0.5358(5) 0.022(3) Uani 1 1 d . U . . .
C33 C 0.2268(7) 0.4690(5) 0.4162(6) 0.022(3) Uani 1 1 d . . . . .
C34 C 0.1889(7) 0.3972(5) 0.6190(6) 0.024(3) Uani 1 1 d . . . . .
C35 C 0.2787(7) 0.3483(5) 0.4667(5) 0.020(3) Uani 1 1 d . U . . .
C36 C 0.1443(7) 0.3117(5) 0.5551(6) 0.024(3) Uani 1 1 d . . . . .
C37 C 0.1085(7) 0.3892(5) 0.4441(6) 0.022(3) Uani 1 1 d . . . . .
C38 C 0.0444(7) 0.4173(5) 0.5719(6) 0.024(3) Uani 1 1 d . . . . .
C40 C 0.8327(7) 0.2544(5) 0.2870(6) 0.032(3) Uani 1 1 d . U . . .
H40 H 0.797376 0.288946 0.272329 0.038 Uiso 1 1 calc R . . . .
C41 C 0.8615(7) 0.2049(5) 0.2465(6) 0.028(2) Uani 1 1 d . U . . .
H41 H 0.844346 0.205170 0.205513 0.033 Uiso 1 1 calc R . . . .
C42 C 0.9160(7) 0.1541(5) 0.2653(6) 0.028(2) Uani 1 1 d . U . . .
C43 C 0.9532(9) 0.1025(6) 0.2181(6) 0.045(3) Uani 1 1 d . U . . .
C44 C 0.9955(10) 0.1354(8) 0.1486(7) 0.093(5) Uani 1 1 d . U . . .
H44A H 0.958029 0.133014 0.118273 0.139 Uiso 1 1 calc GR . . . .
H44B H 1.050725 0.113022 0.130708 0.139 Uiso 1 1 calc GR . . . .
H44C H 1.005542 0.181839 0.151070 0.139 Uiso 1 1 calc GR . . . .
C45 C 0.8823(11) 0.0651(9) 0.2058(9) 0.110(5) Uani 1 1 d . U . . .
H45A H 0.904307 0.043763 0.164340 0.165 Uiso 1 1 calc GR . . . .
H45B H 0.834847 0.095686 0.200359 0.165 Uiso 1 1 calc GR . . . .
H45C H 0.861417 0.031336 0.244632 0.165 Uiso 1 1 calc GR . . . .
C46 C 1.0190(11) 0.0575(7) 0.2413(7) 0.084(4) Uani 1 1 d . U . . .
H46A H 0.991158 0.030157 0.283686 0.126 Uiso 1 1 calc GR . . . .
H46B H 1.063636 0.083963 0.249310 0.126 Uiso 1 1 calc GR . . . .
H46C H 1.045356 0.029012 0.206230 0.126 Uiso 1 1 calc GR . . . .
C47 C 0.9322(7) 0.1544(5) 0.3271(5) 0.024(2) Uani 1 1 d . U . . .
H47 H 0.965384 0.119225 0.343489 0.028 Uiso 1 1 calc R . . . .
C48 C 0.9015(7) 0.2050(5) 0.3667(5) 0.022(2) Uani 1 1 d . U . . .
C49 C 0.9205(6) 0.2099(5) 0.4326(5) 0.0191(19) Uani 1 1 d . U . . .
C50 C 0.9404(6) 0.1556(5) 0.4735(5) 0.023(2) Uani 1 1 d . U . . .
H50 H 0.944128 0.113021 0.458986 0.027 Uiso 1 1 calc R . . . .
C51 C 0.9551(7) 0.1630(5) 0.5366(5) 0.025(2) Uani 1 1 d . U . . .
C52 C 0.9765(7) 0.1037(5) 0.5825(6) 0.030(2) Uani 1 1 d . U . . .
C53 C 1.0672(8) 0.0818(6) 0.5507(7) 0.056(3) Uani 1 1 d . U . . .
H53A H 1.107238 0.116121 0.551200 0.084 Uiso 1 1 calc GR . . . .
H53B H 1.072327 0.074222 0.503630 0.084 Uiso 1 1 calc GR . . . .
H53C H 1.081094 0.040694 0.576648 0.084 Uiso 1 1 calc GR . . . .
C54 C 0.9134(8) 0.0482(5) 0.5912(7) 0.045(3) Uani 1 1 d . U . . .
H54A H 0.921112 0.014323 0.627879 0.068 Uiso 1 1 calc GR . . . .
H54B H 0.924333 0.028479 0.548635 0.068 Uiso 1 1 calc GR . . . .
H54C H 0.854280 0.066037 0.602747 0.068 Uiso 1 1 calc GR . . . .
C55 C 0.9728(10) 0.1215(6) 0.6531(6) 0.056(3) Uani 1 1 d . U . . .
H55A H 0.974225 0.080964 0.684254 0.084 Uiso 1 1 calc GR . . . .
H55B H 0.919354 0.146495 0.669841 0.084 Uiso 1 1 calc GR . . . .
H55C H 1.022405 0.148515 0.650440 0.084 Uiso 1 1 calc GR . . . .
C56 C 0.9498(6) 0.2265(5) 0.5535(5) 0.021(2) Uani 1 1 d . U . . .
H56 H 0.960075 0.234416 0.595237 0.026 Uiso 1 1 calc R . . . .
C57 C 0.9294(6) 0.2786(5) 0.5098(5) 0.021(2) Uani 1 1 d . U . . .
H57 H 0.925890 0.321789 0.522869 0.025 Uiso 1 1 calc R . . . .
C60 C 0.5953(7) 0.3388(5) 0.8524(6) 0.029(2) Uani 1 1 d . U . . .
H60 H 0.588910 0.314029 0.817944 0.034 Uiso 1 1 calc R . . . .
C61 C 0.5470(7) 0.3210(5) 0.9187(5) 0.030(3) Uani 1 1 d . U . . .
H61 H 0.511173 0.283473 0.928713 0.035 Uiso 1 1 calc R . . . .
C62 C 0.5502(7) 0.3564(5) 0.9695(5) 0.024(2) Uani 1 1 d . U . . .
C63 C 0.4964(8) 0.3421(6) 1.0438(6) 0.035(2) Uani 1 1 d . U . . .
C64 C 0.4309(8) 0.2890(6) 1.0500(6) 0.045(3) Uani 1 1 d . U . . .
H64A H 0.391957 0.284711 1.095909 0.067 Uiso 1 1 calc GR . . . .
H64B H 0.461092 0.246768 1.041541 0.067 Uiso 1 1 calc GR . . . .
H64C H 0.397461 0.301461 1.016445 0.067 Uiso 1 1 calc GR . . . .
C65 C 0.4471(7) 0.4038(6) 1.0643(5) 0.035(2) Uani 1 1 d . U . . .
H65A H 0.406472 0.393825 1.109130 0.052 Uiso 1 1 calc GR . . . .
H65B H 0.415272 0.420684 1.030736 0.052 Uiso 1 1 calc GR . . . .
H65C H 0.487399 0.437274 1.066623 0.052 Uiso 1 1 calc GR . . . .
C66 C 0.5558(8) 0.3200(6) 1.0889(6) 0.040(3) Uani 1 1 d . U . . .
H66A H 0.597265 0.354782 1.084765 0.059 Uiso 1 1 calc GR . . . .
H66B H 0.586824 0.279486 1.074840 0.059 Uiso 1 1 calc GR . . . .
H66C H 0.521790 0.311547 1.136321 0.059 Uiso 1 1 calc GR . . . .
C67 C 0.6082(6) 0.4077(5) 0.9520(5) 0.020(2) Uani 1 1 d . U . . .
H67 H 0.615240 0.432484 0.986204 0.024 Uiso 1 1 calc R . . . .
C68 C 0.6558(7) 0.4230(5) 0.8858(5) 0.020(2) Uani 1 1 d . U . . .
C69 C 0.7200(6) 0.4780(5) 0.8625(5) 0.020(2) Uani 1 1 d . U . . .
C70 C 0.7523(6) 0.5085(5) 0.9062(5) 0.021(2) Uani 1 1 d . U . . .
H70 H 0.732216 0.496107 0.953920 0.025 Uiso 1 1 calc R . . . .
C71 C 0.8137(7) 0.5570(5) 0.8816(6) 0.032(2) Uani 1 1 d . U . . .
C72 C 0.8519(9) 0.5906(7) 0.9276(7) 0.063(3) Uani 1 1 d D U . . .
C73 C 0.7849(11) 0.6086(9) 0.9904(8) 0.117(5) Uani 1 1 d D U . . .
H73A H 0.805820 0.645192 1.007893 0.175 Uiso 1 1 calc GR . . . .
H73B H 0.774825 0.570234 1.025417 0.175 Uiso 1 1 calc GR . . . .
H73C H 0.730922 0.622140 0.978357 0.175 Uiso 1 1 calc GR . . . .
C74 C 0.9006(12) 0.5452(10) 0.9667(9) 0.122(4) Uani 1 1 d . U . . .
H74A H 0.871289 0.502827 0.980603 0.183 Uiso 1 1 calc GR . . . .
H74B H 0.903924 0.564468 1.007208 0.183 Uiso 1 1 calc GR . . . .
H74C H 0.958935 0.538226 0.938217 0.183 Uiso 1 1 calc GR . . . .
C75 C 0.9162(12) 0.6439(9) 0.8916(9) 0.125(5) Uani 1 1 d D U . . .
H75A H 0.886306 0.687009 0.890578 0.187 Uiso 1 1 calc GR . . . .
H75B H 0.942805 0.634609 0.844836 0.187 Uiso 1 1 calc GR . . . .
H75C H 0.960891 0.644464 0.915951 0.187 Uiso 1 1 calc GR . . . .
C76 C 0.8422(7) 0.5715(5) 0.8106(6) 0.029(2) Uani 1 1 d . U . . .
H76 H 0.886854 0.602295 0.790903 0.035 Uiso 1 1 calc R . . . .
C77 C 0.8056(7) 0.5410(5) 0.7695(6) 0.026(2) Uani 1 1 d . U . . .
H77 H 0.823736 0.553028 0.721578 0.032 Uiso 1 1 calc R . . . .
C80 C 0.0455(8) 0.3529(6) 0.8196(6) 0.042(3) Uani 1 1 d . U . . .
H80 H 0.049550 0.380296 0.777761 0.051 Uiso 1 1 calc R . . . .
C81 C -0.0335(8) 0.3514(6) 0.8695(6) 0.044(3) Uani 1 1 d . U . . .
H81 H -0.081010 0.378085 0.861608 0.053 Uiso 1 1 calc R . . . .
C82 C -0.0413(8) 0.3109(6) 0.9298(6) 0.039(3) Uani 1 1 d . U . . .
C83 C -0.1259(9) 0.3103(7) 0.9823(6) 0.056(3) Uani 1 1 d D U . . .
C84 C -0.1998(8) 0.2974(8) 0.9528(8) 0.080(4) Uani 1 1 d . U . . .
H84A H -0.188204 0.256122 0.932120 0.121 Uiso 1 1 calc GR . . . .
H84B H -0.205396 0.334022 0.918141 0.121 Uiso 1 1 calc GR . . . .
H84C H -0.253445 0.293587 0.989258 0.121 Uiso 1 1 calc GR . . . .
C85 C -0.1507(10) 0.3751(7) 1.0067(8) 0.082(4) Uani 1 1 d . U . . .
H85A H -0.210020 0.373524 1.035591 0.123 Uiso 1 1 calc GR . . . .
H85B H -0.147025 0.409156 0.967696 0.123 Uiso 1 1 calc GR . . . .
H85C H -0.111705 0.385635 1.033200 0.123 Uiso 1 1 calc GR . . . .
C86 C -0.1297(9) 0.2556(7) 1.0402(7) 0.079(4) Uani 1 1 d D U . . .
H86A H -0.114723 0.213294 1.021914 0.119 Uiso 1 1 calc GR . . . .
H86B H -0.188066 0.253749 1.070572 0.119 Uiso 1 1 calc GR . . . .
H86C H -0.088617 0.264260 1.065739 0.119 Uiso 1 1 calc GR . . . .
C87 C 0.0306(7) 0.2737(5) 0.9380(6) 0.028(2) Uani 1 1 d . U . . .
H87 H 0.027374 0.245169 0.979049 0.033 Uiso 1 1 calc R . . . .
C88 C 0.1072(7) 0.2774(5) 0.8872(5) 0.025(2) Uani 1 1 d . U . . .
C89 C 0.1867(7) 0.2393(5) 0.8936(5) 0.023(2) Uani 1 1 d . U . . .
C90 C 0.1939(7) 0.1978(5) 0.9508(5) 0.023(2) Uani 1 1 d . U . . .
H90 H 0.144685 0.191318 0.988522 0.028 Uiso 1 1 calc R . . . .
C91 C 0.2706(7) 0.1651(5) 0.9550(5) 0.024(2) Uani 1 1 d . U . . .
C92 C 0.2718(8) 0.1191(6) 1.0194(6) 0.032(2) Uani 1 1 d . U . . .
C93 C 0.2113(8) 0.0625(5) 1.0277(6) 0.042(3) Uani 1 1 d . U . . .
H93A H 0.151753 0.079545 1.035740 0.063 Uiso 1 1 calc GR . . . .
H93B H 0.216783 0.030467 1.066432 0.063 Uiso 1 1 calc GR . . . .
H93C H 0.226093 0.040744 0.986134 0.063 Uiso 1 1 calc GR . . . .
C94 C 0.2459(8) 0.1585(6) 1.0809(5) 0.038(3) Uani 1 1 d . U . . .
H94A H 0.288954 0.192203 1.076201 0.056 Uiso 1 1 calc GR . . . .
H94B H 0.242863 0.128412 1.122882 0.056 Uiso 1 1 calc GR . . . .
H94C H 0.189428 0.179908 1.082930 0.056 Uiso 1 1 calc GR . . . .
C95 C 0.3637(7) 0.0903(6) 1.0167(6) 0.044(3) Uani 1 1 d . U . . .
H95A H 0.383777 0.066355 0.976876 0.066 Uiso 1 1 calc GR . . . .
H95B H 0.362303 0.059991 1.058183 0.066 Uiso 1 1 calc GR . . . .
H95C H 0.402954 0.126415 1.013283 0.066 Uiso 1 1 calc GR . . . .
C96 C 0.3404(7) 0.1761(5) 0.8988(5) 0.027(2) Uani 1 1 d . U . . .
H96 H 0.395231 0.156573 0.899315 0.033 Uiso 1 1 calc R . . . .
C97 C 0.3285(7) 0.2162(5) 0.8420(5) 0.028(2) Uani 1 1 d . U . . .
H97 H 0.376233 0.221817 0.802972 0.034 Uiso 1 1 calc R . . . .
C100 C 0.3184(7) 0.1474(5) 0.4960(5) 0.024(2) Uani 1 1 d . U . . .
H100 H 0.291074 0.185471 0.515054 0.029 Uiso 1 1 calc R . . . .
C101 C 0.2942(7) 0.0870(5) 0.5334(5) 0.023(2) Uani 1 1 d . U . . .
H101 H 0.253293 0.084312 0.576550 0.028 Uiso 1 1 calc R . . . .
C102 C 0.3314(7) 0.0300(5) 0.5062(5) 0.0210(19) Uani 1 1 d . U . . .
C103 C 0.3131(7) -0.0387(5) 0.5439(6) 0.028(2) Uani 1 1 d . U . . .
C104 C 0.2557(7) -0.0372(6) 0.6161(6) 0.039(3) Uani 1 1 d . U . . .
H10D H 0.248036 -0.082432 0.639475 0.058 Uiso 1 1 calc GR . . . .
H10E H 0.199314 -0.017561 0.614016 0.058 Uiso 1 1 calc GR . . . .
H10F H 0.282779 -0.010810 0.641049 0.058 Uiso 1 1 calc GR . . . .
C105 C 0.3970(7) -0.0733(6) 0.5497(6) 0.041(3) Uani 1 1 d . U . . .
H10G H 0.424887 -0.048651 0.575744 0.061 Uiso 1 1 calc GR . . . .
H10H H 0.435296 -0.075401 0.504064 0.061 Uiso 1 1 calc GR . . . .
H10I H 0.385251 -0.118189 0.573071 0.061 Uiso 1 1 calc GR . . . .
C106 C 0.2682(8) -0.0767(5) 0.5038(6) 0.044(3) Uani 1 1 d . U . . .
H10A H 0.299330 -0.070564 0.455493 0.066 Uiso 1 1 calc GR . . . .
H10B H 0.208800 -0.059986 0.509169 0.066 Uiso 1 1 calc GR . . . .
H10C H 0.267791 -0.123787 0.521115 0.066 Uiso 1 1 calc GR . . . .
C107 C 0.3902(7) 0.0387(5) 0.4431(5) 0.022(2) Uani 1 1 d . U . . .
H107 H 0.415597 0.000886 0.422480 0.027 Uiso 1 1 calc R . . . .
C108 C 0.4128(6) 0.1001(5) 0.4096(5) 0.0165(18) Uani 1 1 d . U . . .
C109 C 0.4792(7) 0.1115(5) 0.3428(5) 0.0185(19) Uani 1 1 d . U . . .
C110 C 0.5090(7) 0.0638(5) 0.3015(5) 0.026(2) Uani 1 1 d . U . . .
H110 H 0.486153 0.020702 0.315175 0.031 Uiso 1 1 calc R . . . .
C111 C 0.5713(8) 0.0754(5) 0.2404(6) 0.032(2) Uani 1 1 d . U . . .
C112 C 0.6018(9) 0.0217(6) 0.1936(6) 0.044(2) Uani 1 1 d . U . . .
C113 C 0.5237(8) -0.0112(6) 0.1859(7) 0.053(3) Uani 1 1 d . U . . .
H11G H 0.488574 0.021478 0.165073 0.079 Uiso 1 1 calc GR . . . .
H11H H 0.489545 -0.030031 0.230876 0.079 Uiso 1 1 calc GR . . . .
H11I H 0.542379 -0.046559 0.156924 0.079 Uiso 1 1 calc GR . . . .
C114 C 0.6546(8) -0.0299(6) 0.2294(6) 0.049(3) Uani 1 1 d . U . . .
H11D H 0.672936 -0.066339 0.201843 0.074 Uiso 1 1 calc GR . . . .
H11E H 0.618755 -0.047008 0.274348 0.074 Uiso 1 1 calc GR . . . .
H11F H 0.705432 -0.008902 0.234638 0.074 Uiso 1 1 calc GR . . . .
C115 C 0.6557(9) 0.0492(6) 0.1256(6) 0.062(3) Uani 1 1 d . U . . .
H11A H 0.673544 0.013605 0.096906 0.093 Uiso 1 1 calc GR . . . .
H11B H 0.706855 0.069482 0.131217 0.093 Uiso 1 1 calc GR . . . .
H11C H 0.622099 0.082712 0.104089 0.093 Uiso 1 1 calc GR . . . .
C116 C 0.5999(7) 0.1406(5) 0.2238(6) 0.028(2) Uani 1 1 d . U . . .
H116 H 0.641639 0.152413 0.182027 0.034 Uiso 1 1 calc R . . . .
C117 C 0.5689(7) 0.1879(5) 0.2666(5) 0.029(3) Uani 1 1 d . U . . .
H117 H 0.590551 0.231421 0.253524 0.035 Uiso 1 1 calc R . . . .
O2S O 0.2512(5) 0.1780(3) 0.3064(4) 0.033(2) Uani 1 1 d D . . . .
C1S C 0.2688(7) 0.1295(6) 0.2629(5) 0.034(3) Uani 1 1 d D . . . .
H1S H 0.222736 0.132536 0.238022 0.041 Uiso 1 1 calc R . . . .
C2S C 0.2654(8) 0.0611(5) 0.3029(7) 0.052(4) Uani 1 1 d D . . . .
H2SA H 0.310889 0.056397 0.327100 0.062 Uiso 1 1 calc GR . . . .
H2SB H 0.274182 0.027583 0.271583 0.062 Uiso 1 1 calc GR . . . .
H2SC H 0.209065 0.055253 0.335915 0.062 Uiso 1 1 calc GR . . . .
C3S C 0.3539(7) 0.1426(6) 0.2107(6) 0.047(4) Uani 1 1 d D . . . .
H3SA H 0.351979 0.186758 0.185575 0.056 Uiso 1 1 calc GR . . . .
H3SB H 0.364570 0.109409 0.178903 0.056 Uiso 1 1 calc GR . . . .
H3SC H 0.400361 0.140232 0.233743 0.056 Uiso 1 1 calc GR . . . .
C4S C 0.1631(7) 0.1959(5) 0.3388(5) 0.030(3) Uani 1 1 d D . . . .
H4S H 0.126732 0.155840 0.347357 0.037 Uiso 1 1 calc R . . . .
C5S C 0.1573(8) 0.2204(6) 0.4040(6) 0.044(4) Uani 1 1 d D . . . .
H5SA H 0.177223 0.185658 0.434493 0.053 Uiso 1 1 calc GR . . . .
H5SB H 0.097289 0.232577 0.424784 0.053 Uiso 1 1 calc GR . . . .
H5SC H 0.193517 0.259199 0.396182 0.053 Uiso 1 1 calc GR . . . .
C6S C 0.1323(7) 0.2477(6) 0.2882(6) 0.041(3) Uani 1 1 d D . . . .
H6SA H 0.170200 0.285881 0.276829 0.049 Uiso 1 1 calc GR . . . .
H6SB H 0.073131 0.262050 0.308909 0.049 Uiso 1 1 calc GR . . . .
H6SC H 0.133917 0.228321 0.246667 0.049 Uiso 1 1 calc GR . . . .
O3S O 0.1607(10) 0.9040(8) 0.1285(9) 0.236(8) Uani 1 1 d D U . . .
C7S C 0.0925(12) 0.8766(11) 0.1181(11) 0.207(10) Uani 1 1 d D U . . .
H7S H 0.118410 0.839514 0.091456 0.248 Uiso 1 1 calc R . . . .
C8S C 0.0330(13) 0.8425(11) 0.1807(10) 0.187(9) Uani 1 1 d D U . . .
H8SA H 0.064051 0.805824 0.200566 0.280 Uiso 1 1 calc GR . . . .
H8SB H -0.016059 0.825339 0.168820 0.280 Uiso 1 1 calc GR . . . .
H8SC H 0.012184 0.873973 0.213909 0.280 Uiso 1 1 calc GR . . . .
C9S C 0.0488(14) 0.9196(12) 0.0709(11) 0.203(10) Uani 1 1 d D U . . .
H9SA H 0.051487 0.965986 0.077586 0.305 Uiso 1 1 calc GR . . . .
H9SB H -0.011641 0.906990 0.080785 0.305 Uiso 1 1 calc GR . . . .
H9SC H 0.078069 0.913722 0.023605 0.305 Uiso 1 1 calc GR . . . .
C10S C 0.2310(12) 0.8725(9) 0.1515(10) 0.191(9) Uani 1 1 d D U . . .
H10S H 0.211366 0.830530 0.181515 0.230 Uiso 1 1 calc R . . . .
C11S C 0.3053(13) 0.8585(12) 0.0953(12) 0.212(10) Uani 1 1 d D U . . .
H11J H 0.342365 0.824371 0.112129 0.319 Uiso 1 1 calc GR . . . .
H11K H 0.338136 0.898916 0.077119 0.319 Uiso 1 1 calc GR . . . .
H11L H 0.284836 0.842893 0.059204 0.319 Uiso 1 1 calc GR . . . .
C12S C 0.2573(11) 0.9224(9) 0.1939(9) 0.131(7) Uani 1 1 d D U . . .
H12A H 0.303041 0.950697 0.164280 0.197 Uiso 1 1 calc GR . . . .
H12B H 0.278203 0.897951 0.231039 0.197 Uiso 1 1 calc GR . . . .
H12C H 0.207051 0.949840 0.212812 0.197 Uiso 1 1 calc GR . . . .
O1S O 0.9348(6) 0.4939(5) 0.2541(5) 0.076(3) Uani 1 1 d . . . . .
H1SA H 0.914554 0.487835 0.221462 0.091 Uiso 1 1 d R . . . .
H1SB H 0.892403 0.500905 0.286632 0.091 Uiso 1 1 d R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
W1 C11 2.151(10) . ?
W1 C12 2.148(11) . ?
W1 C13 2.163(12) . ?
W1 C14 2.149(12) . ?
W1 C15 2.162(12) . ?
W1 C16 2.169(12) . ?
W1 C17 2.150(13) . ?
W1 C18 2.171(11) . ?
W2 C21 2.174(12) . ?
W2 C22 2.172(11) . ?
W2 C23 2.200(11) . ?
W2 C24 2.176(12) . ?
W2 C25 2.165(12) . ?
W2 C26 2.162(12) . ?
W2 C27 2.146(11) . ?
W2 C28 2.167(11) . ?
W3 C31 2.153(11) . ?
W3 C32 2.189(12) . ?
W3 C33 2.150(12) . ?
W3 C34 2.176(12) . ?
W3 C35 2.155(12) . ?
W3 C36 2.177(11) . ?
W3 C37 2.165(12) . ?
W3 C38 2.160(12) . ?
Mn1 N11 2.194(8) . ?
Mn1 N11 2.194(8) 2_666 ?
Mn1 N21 2.181(9) 2_666 ?
Mn1 N21 2.181(9) . ?
Mn1 N31 2.220(9) . ?
Mn1 N31 2.220(9) 2_666 ?
Mn2 O1 2.221(7) . ?
Mn2 N12 2.201(9) . ?
Mn2 N22 2.137(9) 2_666 ?
Mn2 N32 2.196(9) 2_666 ?
Mn2 N40 2.267(9) . ?
Mn2 N41 2.218(8) . ?
Mn3 O2 2.225(7) . ?
Mn3 N13 2.172(9) . ?
Mn3 N23 2.271(9) . ?
Mn3 N33 2.159(9) 2_666 ?
Mn3 N60 2.209(8) . ?
Mn3 N61 2.247(9) . ?
Mn4 O3 2.285(7) . ?
Mn4 N14 2.192(9) . ?
Mn4 N24 2.161(9) . ?
Mn4 N34 2.170(9) . ?
Mn4 N80 2.277(9) . ?
Mn4 N81 2.232(8) . ?
Mn5 O4 2.256(7) . ?
Mn5 N15 2.207(9) . ?
Mn5 N25 2.147(9) 2_666 ?
Mn5 N35 2.192(9) . ?
Mn5 N100 2.192(8) . ?
Mn5 N101 2.244(8) . ?
O2 C2 1.466(15) . ?
O3 C3 1.455(13) . ?
O4 C4 1.457(11) . ?
N11 C11 1.134(11) . ?
N12 C12 1.159(11) . ?
N13 C13 1.132(12) . ?
N14 C14 1.157(12) . ?
N15 C15 1.162(12) . ?
N16 C16 1.150(12) . ?
N17 C17 1.167(13) . ?
N18 C18 1.149(12) . ?
N21 C21 1.136(12) . ?
N22 C22 1.136(11) . ?
N23 C23 1.133(12) . ?
N24 C24 1.141(12) . ?
N25 C25 1.137(12) . ?
N26 C26 1.143(12) . ?
N27 C27 1.146(12) . ?
N28 C28 1.161(12) . ?
N31 C31 1.128(12) . ?
N32 C32 1.127(12) . ?
N33 C33 1.154(11) . ?
N34 C34 1.136(12) . ?
N35 C35 1.146(12) . ?
N36 C36 1.137(12) . ?
N37 C37 1.141(12) . ?
N38 C38 1.162(12) . ?
N40 C40 1.340(12) . ?
N40 C48 1.357(12) . ?
N41 C49 1.349(12) . ?
N41 C57 1.317(12) . ?
N60 C60 1.316(12) . ?
N60 C68 1.375(12) . ?
N61 C69 1.355(12) . ?
N61 C77 1.338(12) . ?
N80 C80 1.331(13) . ?
N80 C88 1.360(12) . ?
N81 C89 1.355(12) . ?
N81 C97 1.326(12) . ?
N100 C100 1.338(12) . ?
N100 C108 1.397(12) . ?
N101 C109 1.377(11) . ?
N101 C117 1.339(12) . ?
C40 C41 1.376(14) . ?
C41 C42 1.403(14) . ?
C42 C43 1.518(15) . ?
C42 C47 1.361(14) . ?
C43 C44 1.495(16) . ?
C43 C45 1.497(18) . ?
C43 C46 1.495(17) . ?
C47 C48 1.387(13) . ?
C48 C49 1.480(14) . ?
C49 C50 1.375(13) . ?
C50 C51 1.403(14) . ?
C51 C52 1.515(13) . ?
C51 C56 1.379(13) . ?
C52 C53 1.502(15) . ?
C52 C54 1.523(14) . ?
C52 C55 1.523(15) . ?
C56 C57 1.380(13) . ?
C60 C61 1.389(13) . ?
C61 C62 1.357(14) . ?
C62 C63 1.540(14) . ?
C62 C67 1.387(13) . ?
C63 C64 1.521(15) . ?
C63 C65 1.500(15) . ?
C63 C66 1.511(15) . ?
C67 C68 1.376(13) . ?
C68 C69 1.509(13) . ?
C69 C70 1.373(13) . ?
C70 C71 1.387(13) . ?
C71 C72 1.503(15) . ?
C71 C76 1.404(14) . ?
C72 C73 1.517(9) . ?
C72 C74 1.47(2) . ?
C72 C75 1.518(9) . ?
C76 C77 1.373(14) . ?
C80 C81 1.405(14) . ?
C81 C82 1.374(15) . ?
C82 C83 1.494(15) . ?
C82 C87 1.384(14) . ?
C83 C84 1.517(18) . ?
C83 C85 1.474(17) . ?
C83 C86 1.510(9) . ?
C87 C88 1.385(13) . ?
C88 C89 1.486(14) . ?
C89 C90 1.381(13) . ?
C90 C91 1.387(14) . ?
C91 C92 1.521(14) . ?
C91 C96 1.383(13) . ?
C92 C93 1.516(15) . ?
C92 C94 1.538(14) . ?
C92 C95 1.549(14) . ?
C96 C97 1.384(13) . ?
C100 C101 1.381(13) . ?
C101 C102 1.395(13) . ?
C102 C103 1.511(13) . ?
C102 C107 1.383(13) . ?
C103 C104 1.528(14) . ?
C103 C105 1.516(14) . ?
C103 C106 1.529(14) . ?
C107 C108 1.366(12) . ?
C108 C109 1.497(13) . ?
C109 C110 1.361(13) . ?
C110 C111 1.383(14) . ?
C111 C112 1.528(15) . ?
C111 C116 1.402(14) . ?
C112 C113 1.508(16) . ?
C112 C114 1.548(16) . ?
C112 C115 1.489(15) . ?
C116 C117 1.376(13) . ?
O2S C1S 1.388(11) . ?
O2S C4S 1.447(11) . ?
C1S C2S 1.519(13) . ?
C1S C3S 1.510(13) . ?
C4S C5S 1.468(13) . ?
C4S C6S 1.538(13) . ?
O3S C7S 1.336(14) . ?
O3S C10S 1.428(13) . ?
C7S C8S 1.496(15) . ?
C7S C9S 1.506(15) . ?
C10S C11S 1.469(15) . ?
C10S C12S 1.564(15) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C11 W1 C13 72.3(4) . . ?
C11 W1 C15 71.7(4) . . ?
C11 W1 C16 138.4(4) . . ?
C11 W1 C18 126.9(4) . . ?
C12 W1 C11 71.0(4) . . ?
C12 W1 C13 81.9(4) . . ?
C12 W1 C14 142.8(4) . . ?
C12 W1 C15 75.6(4) . . ?
C12 W1 C16 119.0(4) . . ?
C12 W1 C17 72.1(4) . . ?
C12 W1 C18 138.3(4) . . ?
C13 W1 C16 145.3(4) . . ?
C13 W1 C18 71.8(4) . . ?
C14 W1 C11 73.3(4) . . ?
C14 W1 C13 97.3(4) . . ?
C14 W1 C15 83.4(4) . . ?
C14 W1 C16 82.1(4) . . ?
C14 W1 C17 145.1(4) . . ?
C14 W1 C18 73.9(4) . . ?
C15 W1 C13 142.1(4) . . ?
C15 W1 C16 72.6(4) . . ?
C15 W1 C18 142.3(4) . . ?
C16 W1 C18 74.8(4) . . ?
C17 W1 C11 137.9(4) . . ?
C17 W1 C13 83.2(4) . . ?
C17 W1 C15 117.2(4) . . ?
C17 W1 C16 78.4(4) . . ?
C17 W1 C18 73.1(4) . . ?
C21 W2 C23 71.6(4) . . ?
C21 W2 C24 75.6(4) . . ?
C22 W2 C21 72.0(4) . . ?
C22 W2 C23 142.1(4) . . ?
C22 W2 C24 97.0(4) . . ?
C24 W2 C23 84.0(4) . . ?
C25 W2 C21 70.5(4) . . ?
C25 W2 C22 81.3(4) . . ?
C25 W2 C23 76.9(4) . . ?
C25 W2 C24 144.9(4) . . ?
C25 W2 C28 138.1(4) . . ?
C26 W2 C21 134.3(4) . . ?
C26 W2 C22 80.6(4) . . ?
C26 W2 C23 119.0(4) . . ?
C26 W2 C24 145.0(4) . . ?
C26 W2 C25 69.7(4) . . ?
C26 W2 C28 74.2(4) . . ?
C27 W2 C21 140.8(4) . . ?
C27 W2 C22 144.5(4) . . ?
C27 W2 C23 73.3(4) . . ?
C27 W2 C24 83.8(4) . . ?
C27 W2 C25 117.5(4) . . ?
C27 W2 C26 79.0(4) . . ?
C27 W2 C28 74.5(4) . . ?
C28 W2 C21 127.4(4) . . ?
C28 W2 C22 72.2(4) . . ?
C28 W2 C23 141.4(4) . . ?
C28 W2 C24 71.9(4) . . ?
C31 W3 C32 74.6(4) . . ?
C31 W3 C34 73.7(4) . . ?
C31 W3 C35 72.1(4) . . ?
C31 W3 C36 122.1(4) . . ?
C31 W3 C37 139.4(4) . . ?
C31 W3 C38 139.1(4) . . ?
C33 W3 C31 72.3(4) . . ?
C33 W3 C32 77.5(4) . . ?
C33 W3 C34 144.4(4) . . ?
C33 W3 C35 78.3(4) . . ?
C33 W3 C36 137.1(4) . . ?
C33 W3 C37 69.9(4) . . ?
C33 W3 C38 123.5(4) . . ?
C34 W3 C32 83.8(4) . . ?
C34 W3 C36 71.8(4) . . ?
C35 W3 C32 143.4(4) . . ?
C35 W3 C34 100.8(4) . . ?
C35 W3 C36 70.5(4) . . ?
C35 W3 C37 86.2(4) . . ?
C35 W3 C38 143.2(4) . . ?
C36 W3 C32 142.9(4) . . ?
C37 W3 C32 110.4(4) . . ?
C37 W3 C34 145.6(4) . . ?
C37 W3 C36 79.2(4) . . ?
C38 W3 C32 73.4(4) . . ?
C38 W3 C34 78.2(4) . . ?
C38 W3 C36 74.4(4) . . ?
C38 W3 C37 76.5(4) . . ?
N11 Mn1 N11 180.0 2_666 . ?
N11 Mn1 N31 92.1(3) 2_666 . ?
N11 Mn1 N31 87.9(3) 2_666 2_666 ?
N11 Mn1 N31 92.1(3) . 2_666 ?
N11 Mn1 N31 87.9(3) . . ?
N21 Mn1 N11 85.1(3) 2_666 2_666 ?
N21 Mn1 N11 94.9(3) . 2_666 ?
N21 Mn1 N11 94.9(3) 2_666 . ?
N21 Mn1 N11 85.1(3) . . ?
N21 Mn1 N21 180.0(4) . 2_666 ?
N21 Mn1 N31 95.1(3) 2_666 . ?
N21 Mn1 N31 95.1(3) . 2_666 ?
N21 Mn1 N31 84.9(3) . . ?
N21 Mn1 N31 84.9(3) 2_666 2_666 ?
N31 Mn1 N31 180.0 . 2_666 ?
O1 Mn2 N40 85.6(3) . . ?
N12 Mn2 O1 173.4(3) . . ?
N12 Mn2 N40 91.9(3) . . ?
N12 Mn2 N41 83.0(3) . . ?
N22 Mn2 O1 90.9(3) 2_666 . ?
N22 Mn2 N12 95.2(3) 2_666 . ?
N22 Mn2 N32 98.1(3) 2_666 2_666 ?
N22 Mn2 N40 90.5(3) 2_666 . ?
N22 Mn2 N41 163.0(3) 2_666 . ?
N32 Mn2 O1 86.1(3) 2_666 . ?
N32 Mn2 N12 95.4(3) 2_666 . ?
N32 Mn2 N40 168.1(3) 2_666 . ?
N32 Mn2 N41 98.9(3) 2_666 . ?
N41 Mn2 O1 90.4(3) . . ?
N41 Mn2 N40 72.7(3) . . ?
O2 Mn3 N23 178.8(3) . . ?
O2 Mn3 N61 86.8(3) . . ?
N13 Mn3 O2 87.3(3) . . ?
N13 Mn3 N23 93.2(3) . . ?
N13 Mn3 N60 94.7(3) . . ?
N13 Mn3 N61 166.0(3) . . ?
N33 Mn3 O2 85.7(3) 2_666 . ?
N33 Mn3 N13 98.2(3) 2_666 . ?
N33 Mn3 N23 95.3(3) 2_666 . ?
N33 Mn3 N60 167.0(3) 2_666 . ?
N33 Mn3 N61 94.0(3) 2_666 . ?
N60 Mn3 O2 93.9(3) . . ?
N60 Mn3 N23 84.9(3) . . ?
N60 Mn3 N61 73.1(3) . . ?
N61 Mn3 N23 92.4(3) . . ?
N14 Mn4 O3 86.1(3) . . ?
N14 Mn4 N80 162.2(3) . . ?
N14 Mn4 N81 93.6(3) . . ?
N24 Mn4 O3 174.3(3) . . ?
N24 Mn4 N14 89.2(3) . . ?
N24 Mn4 N34 91.6(3) . . ?
N24 Mn4 N80 101.1(3) . . ?
N24 Mn4 N81 91.8(3) . . ?
N34 Mn4 O3 86.1(3) . . ?
N34 Mn4 N14 101.2(3) . . ?
N34 Mn4 N80 93.0(3) . . ?
N34 Mn4 N81 164.9(3) . . ?
N80 Mn4 O3 84.2(3) . . ?
N81 Mn4 O3 91.7(3) . . ?
N81 Mn4 N80 71.9(3) . . ?
N15 Mn5 O4 177.3(3) . . ?
N15 Mn5 N101 100.2(3) . . ?
N25 Mn5 O4 82.8(3) 2_666 . ?
N25 Mn5 N15 96.3(3) 2_666 . ?
N25 Mn5 N35 99.6(3) 2_666 . ?
N25 Mn5 N100 165.3(3) 2_666 . ?
N25 Mn5 N101 91.5(3) 2_666 . ?
N35 Mn5 O4 83.7(3) . . ?
N35 Mn5 N15 94.0(3) . . ?
N35 Mn5 N100 94.7(3) . . ?
N35 Mn5 N101 160.9(3) . . ?
N100 Mn5 O4 95.7(3) . . ?
N100 Mn5 N15 85.9(3) . . ?
N100 Mn5 N101 73.7(3) . . ?
N101 Mn5 O4 82.4(3) . . ?
C2 O2 Mn3 125.7(8) . . ?
C3 O3 Mn4 122.4(7) . . ?
C4 O4 Mn5 126.5(6) . . ?
C11 N11 Mn1 169.3(8) . . ?
C12 N12 Mn2 176.7(8) . . ?
C13 N13 Mn3 176.8(8) . . ?
C14 N14 Mn4 164.9(9) . . ?
C15 N15 Mn5 167.8(9) . . ?
C21 N21 Mn1 173.7(9) . . ?
C22 N22 Mn2 172.2(8) . 2_666 ?
C23 N23 Mn3 166.9(9) . . ?
C24 N24 Mn4 157.2(9) . . ?
C25 N25 Mn5 175.8(9) . 2_666 ?
C31 N31 Mn1 171.0(8) . . ?
C32 N32 Mn2 158.4(8) . 2_666 ?
C33 N33 Mn3 173.3(8) . 2_666 ?
C34 N34 Mn4 149.2(9) . . ?
C35 N35 Mn5 174.2(9) . . ?
C40 N40 Mn2 124.1(7) . . ?
C40 N40 C48 117.5(9) . . ?
C48 N40 Mn2 116.4(7) . . ?
C49 N41 Mn2 117.5(7) . . ?
C57 N41 Mn2 121.4(7) . . ?
C57 N41 C49 117.9(9) . . ?
C60 N60 Mn3 122.9(7) . . ?
C60 N60 C68 116.2(9) . . ?
C68 N60 Mn3 117.2(6) . . ?
C69 N61 Mn3 117.5(7) . . ?
C77 N61 Mn3 124.0(7) . . ?
C77 N61 C69 118.3(9) . . ?
C80 N80 Mn4 124.7(8) . . ?
C80 N80 C88 117.2(10) . . ?
C88 N80 Mn4 117.9(7) . . ?
C89 N81 Mn4 119.4(7) . . ?
C97 N81 Mn4 122.5(7) . . ?
C97 N81 C89 118.1(9) . . ?
C100 N100 Mn5 125.9(7) . . ?
C100 N100 C108 113.9(8) . . ?
C108 N100 Mn5 118.4(6) . . ?
C109 N101 Mn5 117.3(7) . . ?
C117 N101 Mn5 124.8(7) . . ?
C117 N101 C109 117.0(9) . . ?
N11 C11 W1 175.8(9) . . ?
N12 C12 W1 176.5(8) . . ?
N13 C13 W1 178.5(9) . . ?
N14 C14 W1 176.7(10) . . ?
N15 C15 W1 174.3(9) . . ?
N16 C16 W1 178.7(10) . . ?
N17 C17 W1 178.0(11) . . ?
N18 C18 W1 178.3(9) . . ?
N21 C21 W2 174.8(9) . . ?
N22 C22 W2 178.8(9) . . ?
N23 C23 W2 175.8(9) . . ?
N24 C24 W2 172.6(10) . . ?
N25 C25 W2 177.4(9) . . ?
N26 C26 W2 176.4(9) . . ?
N27 C27 W2 179.3(11) . . ?
N28 C28 W2 176.6(9) . . ?
N31 C31 W3 176.6(9) . . ?
N32 C32 W3 172.6(9) . . ?
N33 C33 W3 178.0(9) . . ?
N34 C34 W3 174.1(9) . . ?
N35 C35 W3 176.9(9) . . ?
N36 C36 W3 173.4(9) . . ?
N37 C37 W3 174.7(9) . . ?
N38 C38 W3 177.9(10) . . ?
N40 C40 C41 122.7(11) . . ?
C40 C41 C42 120.3(11) . . ?
C41 C42 C43 120.3(11) . . ?
C47 C42 C41 116.3(10) . . ?
C47 C42 C43 123.4(11) . . ?
C44 C43 C42 110.0(11) . . ?
C44 C43 C45 102.7(13) . . ?
C44 C43 C46 107.4(12) . . ?
C45 C43 C42 110.4(12) . . ?
C46 C43 C42 113.5(11) . . ?
C46 C43 C45 112.2(13) . . ?
C42 C47 C48 121.5(11) . . ?
N40 C48 C47 121.6(10) . . ?
N40 C48 C49 114.3(9) . . ?
C47 C48 C49 124.1(10) . . ?
N41 C49 C48 115.4(9) . . ?
N41 C49 C50 122.0(10) . . ?
C50 C49 C48 122.6(10) . . ?
C49 C50 C51 120.2(10) . . ?
C50 C51 C52 121.0(10) . . ?
C56 C51 C50 116.4(10) . . ?
C56 C51 C52 122.6(10) . . ?
C51 C52 C54 111.0(9) . . ?
C51 C52 C55 111.5(9) . . ?
C53 C52 C51 107.3(9) . . ?
C53 C52 C54 111.1(10) . . ?
C53 C52 C55 108.2(11) . . ?
C55 C52 C54 107.8(10) . . ?
C51 C56 C57 120.1(10) . . ?
N41 C57 C56 123.4(10) . . ?
N60 C60 C61 123.6(11) . . ?
C62 C61 C60 120.9(10) . . ?
C61 C62 C63 124.5(10) . . ?
C61 C62 C67 116.3(10) . . ?
C67 C62 C63 119.1(10) . . ?
C64 C63 C62 110.3(10) . . ?
C65 C63 C62 108.6(9) . . ?
C65 C63 C64 107.5(10) . . ?
C65 C63 C66 110.9(10) . . ?
C66 C63 C62 109.3(9) . . ?
C66 C63 C64 110.3(10) . . ?
C68 C67 C62 120.8(10) . . ?
N60 C68 C67 122.1(9) . . ?
N60 C68 C69 113.8(9) . . ?
C67 C68 C69 124.1(10) . . ?
N61 C69 C68 114.8(9) . . ?
N61 C69 C70 121.6(10) . . ?
C70 C69 C68 123.5(9) . . ?
C69 C70 C71 120.9(10) . . ?
C70 C71 C72 122.6(10) . . ?
C70 C71 C76 116.4(11) . . ?
C76 C71 C72 120.9(10) . . ?
C71 C72 C73 112.8(12) . . ?
C71 C72 C75 114.9(12) . . ?
C73 C72 C75 115.6(14) . . ?
C74 C72 C71 113.5(13) . . ?
C74 C72 C73 94.2(13) . . ?
C74 C72 C75 103.6(14) . . ?
C77 C76 C71 120.0(11) . . ?
N61 C77 C76 122.5(10) . . ?
N80 C80 C81 123.6(11) . . ?
C82 C81 C80 119.1(12) . . ?
C81 C82 C83 118.3(11) . . ?
C81 C82 C87 117.3(11) . . ?
C87 C82 C83 124.4(11) . . ?
C82 C83 C84 111.5(12) . . ?
C82 C83 C86 112.2(11) . . ?
C85 C83 C82 113.2(12) . . ?
C85 C83 C84 102.2(12) . . ?
C85 C83 C86 112.1(13) . . ?
C86 C83 C84 105.0(12) . . ?
C82 C87 C88 121.1(11) . . ?
N80 C88 C87 121.6(10) . . ?
N80 C88 C89 115.0(9) . . ?
C87 C88 C89 123.4(10) . . ?
N81 C89 C88 115.6(9) . . ?
N81 C89 C90 119.9(10) . . ?
C90 C89 C88 124.5(10) . . ?
C89 C90 C91 122.1(10) . . ?
C90 C91 C92 118.4(10) . . ?
C96 C91 C90 116.8(10) . . ?
C96 C91 C92 124.7(10) . . ?
C91 C92 C94 109.3(9) . . ?
C91 C92 C95 111.2(9) . . ?
C93 C92 C91 109.7(10) . . ?
C93 C92 C94 111.2(10) . . ?
C93 C92 C95 108.7(10) . . ?
C94 C92 C95 106.8(10) . . ?
C91 C96 C97 118.5(11) . . ?
N81 C97 C96 124.4(10) . . ?
N100 C100 C101 126.7(10) . . ?
C100 C101 C102 118.2(10) . . ?
C101 C102 C103 123.0(10) . . ?
C107 C102 C101 116.8(9) . . ?
C107 C102 C103 120.2(10) . . ?
C102 C103 C104 112.1(9) . . ?
C102 C103 C105 109.5(9) . . ?
C102 C103 C106 108.2(9) . . ?
C104 C103 C106 109.3(10) . . ?
C105 C103 C104 107.4(9) . . ?
C105 C103 C106 110.3(10) . . ?
C108 C107 C102 121.9(10) . . ?
N100 C108 C109 114.2(8) . . ?
C107 C108 N100 122.4(10) . . ?
C107 C108 C109 123.4(10) . . ?
N101 C109 C108 114.6(9) . . ?
C110 C109 N101 121.6(10) . . ?
C110 C109 C108 123.8(9) . . ?
C109 C110 C111 122.7(10) . . ?
C110 C111 C112 121.9(10) . . ?
C110 C111 C116 114.6(10) . . ?
C116 C111 C112 123.4(11) . . ?
C111 C112 C114 107.0(10) . . ?
C113 C112 C111 108.6(10) . . ?
C113 C112 C114 108.9(10) . . ?
C115 C112 C111 111.7(10) . . ?
C115 C112 C113 110.3(11) . . ?
C115 C112 C114 110.3(11) . . ?
C117 C116 C111 121.6(11) . . ?
N101 C117 C116 122.5(10) . . ?
C1S O2S C4S 120.5(8) . . ?
O2S C1S C2S 110.8(9) . . ?
O2S C1S C3S 109.9(9) . . ?
C3S C1S C2S 112.9(10) . . ?
O2S C4S C5S 110.8(9) . . ?
O2S C4S C6S 107.1(8) . . ?
C5S C4S C6S 112.4(10) . . ?
C7S O3S C10S 128.7(13) . . ?
O3S C7S C8S 114.9(13) . . ?
O3S C7S C9S 114.1(13) . . ?
C8S C7S C9S 115.2(13) . . ?
O3S C10S C11S 112.9(13) . . ?
O3S C10S C12S 105.1(11) . . ?
C11S C10S C12S 109.7(12) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O1 H1A O1S 0.84 1.86 2.645(12) 155.5 . yes
O1 H1B N37 0.84 1.97 2.792(11) 166.6 1_655 yes
O2 H2 N38 0.84 2.02 2.863(12) 178.1 1_655 yes
O3 H3 N36 0.84 2.08 2.916(11) 176.3 . yes
O4 H4 O2S 0.84 1.94 2.762(10) 166.0 . yes
C40 H40 N22 0.95 2.66 3.230(14) 119.5 2_666 yes
C67 H67 N27 0.95 2.43 3.381(14) 177.8 2_667 yes
C70 H70 N27 0.95 2.60 3.504(14) 158.9 2_667 yes
C80 H80 O1S 0.95 2.57 3.283(15) 131.6 2_666 yes
C97 H97 N14 0.95 2.67 3.285(13) 123.2 . yes
C97 H97 N18 0.95 2.47 3.228(14) 137.0 . yes
C107 H107 N16 0.95 2.47 3.421(14) 175.7 2_656 yes
C110 H110 N16 0.95 2.52 3.382(13) 151.7 2_656 yes
C117 H117 N25 0.95 2.67 3.249(14) 120.1 2_666 yes
C117 H117 N26 0.95 2.63 3.475(14) 149.1 2_666 yes
O1S H1SA N28 0.84 2.12 2.953(14) 170.6 2_666 yes

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2
_database_code_depnum_ccdc_archive 'CCDC 1923704'
loop_
_audit_author_name
_audit_author_address
'Jedrzej Kobylarczyk'
;Faculty of Chemistry, Jagiellonian University, Krakow, Poland
Poland
;
_audit_update_record             
;
2019-06-17 deposited with the CCDC.	2019-11-18 downloaded from the CCDC.
;
_audit_creation_date             2019-05-11
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_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
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -0.8490 6.8722 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   24.8236(9)
_cell_length_b                   25.1491(8)
_cell_length_c                   25.8948(9)
_cell_angle_alpha                89.0040(10)
_cell_angle_beta                 83.0100(10)
_cell_angle_gamma                87.2110(10)
_cell_volume                     16025.7(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9672
_cell_measurement_temperature    117(2)
_cell_measurement_theta_max      25.58
_cell_measurement_theta_min      2.53
_shelx_estimated_absorpt_T_max   0.766
_shelx_estimated_absorpt_T_min   0.556
_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_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.382
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_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
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_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_ambient_temperature      117
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                39502
_reflns_number_total             56317
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         3.069
_refine_diff_density_min         -1.278
_refine_diff_density_rms         0.172
_refine_ls_extinction_coef       .
_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_R_factor_all          0.0943
_refine_ls_R_factor_gt           0.0553
_refine_ls_restrained_S_all      1.015
_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
_refine_special_details          ?
_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)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
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 . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
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) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
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) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
