#------------------------------------------------------------------------------
#$Date: 2020-10-07 00:30:49 +0300 (Wed, 07 Oct 2020) $
#$Revision: 258181 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/80/1558001.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1558001
loop_
_publ_author_name
'Coletta, Marco'
'Palacios, Maria A.'
'Brechin, Euan K.'
'Dalgarno, Scott J.'
_publ_section_title
;
 A Brucite-Like Mixed-Valent Cluster Capped by
 [MnIIIp-tBu-calix[4]arene]− Moieties
;
_journal_issue                   2
_journal_name_full               Chemistry
_journal_page_first              253
_journal_page_last               261
_journal_paper_doi               10.3390/chemistry2020016
_journal_volume                  2
_journal_year                    2020
_chemical_formula_moiety         'C200 H264 Cl2 Mn12 N8 O40, 2(C2 H3 N)'
_chemical_formula_sum            'C204 H288 Cl2 Mn12 N10 O40'
_chemical_formula_weight         4250.61
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2020-03-26
_audit_creation_method
;
Olex2 1.3
(compiled 2020.01.31 svn.r88ba2a32 for OlexSys, GUI svn.r6032)
;
_cell_angle_alpha                110.119(15)
_cell_angle_beta                 104.06(2)
_cell_angle_gamma                90.752(15)
_cell_formula_units_Z            1
_cell_length_a                   16.144(16)
_cell_length_b                   19.437(19)
_cell_length_c                   22.33(2)
_cell_measurement_reflns_used    2634
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      21.48
_cell_measurement_theta_min      1.735
_cell_volume                     6346(11)
_computing_cell_refinement       'SAINT (Bruker, 1998)'
_computing_data_collection       'Apex II'
_computing_data_reduction        'SAINT (Bruker, 1998)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-1997  (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker X8 Apex II CCD Diffractometer'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0328
_diffrn_reflns_av_unetI/netI     0.0396
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            98657
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         1.671
_exptl_absorpt_coefficient_mu    0.656
_exptl_absorpt_correction_T_max  0.843
_exptl_absorpt_correction_T_min  0.815
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Bruker-SADABS
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.112
_exptl_crystal_description       block
_exptl_crystal_F_000             2236
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.3
_refine_diff_density_max         1.835
_refine_diff_density_min         -1.452
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1188
_refine_ls_number_reflns         25871
_refine_ls_number_restraints     48
_refine_ls_restrained_S_all      1.097
_refine_ls_R_factor_all          0.0719
_refine_ls_R_factor_gt           0.0564
_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)+(0.1183P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1696
_refine_ls_wR_factor_ref         0.1810
_reflns_Friedel_coverage         0.000
_reflns_number_gt                19129
_reflns_number_total             25871
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            chemistry-773453-supplementary.cif
_cod_data_source_block           Mn12
_cod_depositor_comments          'Adding full bibliography for 1558001.cif.'
_cod_original_cell_volume        6347(11)
_cod_database_code               1558001
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.828
_shelx_estimated_absorpt_t_min   0.779
_exptl_absorpt_special_details
;
 Data were corrected for decay and absorption using the program SADABS
 based on the method of R.H. Blessing (Acta Cryst. A51, 33-38, 1995).
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Shared sites
{C120, C12A}
3. Restrained distances
 C121-C120
 1.45 with sigma of 0.02
 C12B-C12A
 1.45 with sigma of 0.02
 C121-N4
 1.15 with sigma of 0.02
 C12B-N4A
 1.15 with sigma of 0.02
 C71-C94
 1.54 with sigma of 0.02
 C71-C94A
 1.54 with sigma of 0.02
 C94-C98
 1.54 with sigma of 0.02
 C94-C100
 1.54 with sigma of 0.02
 C94-C96
 1.54 with sigma of 0.02
 C95-C94A
 1.54 with sigma of 0.02
 C99-C94A
 1.54 with sigma of 0.02
 C97-C94A
 1.54 with sigma of 0.02
 C76-C82
 1.54 with sigma of 0.02
 C76-C80
 1.54 with sigma of 0.02
 C76-C78
 1.54 with sigma of 0.02
 C76-C77
 1.54 with sigma of 0.02
 C76-C81
 1.54 with sigma of 0.02
 C76-C79
 1.54 with sigma of 0.02
 C87-C91
 1.54 with sigma of 0.02
 C87-C93
 1.54 with sigma of 0.02
 C87-C89
 1.54 with sigma of 0.02
 C87-C92
 1.54 with sigma of 0.02
 C87-C90
 1.54 with sigma of 0.02
 C87-C88
 1.54 with sigma of 0.02
 C34-C36
 2.54 with sigma of 0.02
 C38-C36
 2.54 with sigma of 0.02
 C34-C38
 2.54 with sigma of 0.02
 C35-C37
 2.54 with sigma of 0.02
 C39-C37
 2.54 with sigma of 0.02
 C35-C39
 2.54 with sigma of 0.02
 C77-C79
 2.54 with sigma of 0.02
 C81-C79
 2.54 with sigma of 0.02
 C77-C81
 2.54 with sigma of 0.02
 C78-C80
 2.54 with sigma of 0.02
 C82-C80
 2.54 with sigma of 0.02
 C78-C82
 2.54 with sigma of 0.02
 C88-C90
 2.54 with sigma of 0.02
 C92-C90
 2.54 with sigma of 0.02
 C88-C92
 2.54 with sigma of 0.02
 C89-C91
 2.54 with sigma of 0.02
 C93-C91
 2.54 with sigma of 0.02
 C89-C93
 2.54 with sigma of 0.02
 C95-C97
 2.54 with sigma of 0.02
 C99-C97
 2.54 with sigma of 0.02
 C95-C99
 2.54 with sigma of 0.02
 C96-C98
 2.54 with sigma of 0.02
 C100-C98
 2.54 with sigma of 0.02
 C96-C100
 2.54 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
Uanis(C33) = Uanis(C34) = Uanis(C35) = Uanis(C36) = Uanis(C37) = Uanis(C38) =
Uanis(C39)
Uanis(C76) = Uanis(C77) = Uanis(C78) = Uanis(C79) = Uanis(C80) = Uanis(C81) =
Uanis(C82)
Uanis(C87) = Uanis(C88) = Uanis(C89) = Uanis(C90) = Uanis(C91) = Uanis(C92) =
Uanis(C93)
Uanis(C94) = Uanis(C94A) = Uanis(C95) = Uanis(C96) = Uanis(C97) = Uanis(C98) =
Uanis(C99) = Uanis(C100)
Uanis(C120) = Uanis(C12A) = Uanis(C121) = Uanis(C12B) = Uanis(N4) = Uanis(N4A)
5. Others
 Fixed Sof: C35(0.5) H35A(0.5) H35B(0.5) H35C(0.5) C37(0.5) H37A(0.5)
 H37B(0.5) H37C(0.5) C39(0.5) H39A(0.5) H39B(0.5) H39C(0.5) C78(0.5) H78A(0.5)
 H78B(0.5) H78C(0.5) C80(0.5) H80A(0.5) H80B(0.5) H80C(0.5) C82(0.5) H82A(0.5)
 H82B(0.5) H82C(0.5) C89(0.5) H89A(0.5) H89B(0.5) H89C(0.5) C91(0.5) H91A(0.5)
 H91B(0.5) H91C(0.5) C93(0.5) H93A(0.5) H93B(0.5) H93C(0.5) C94(0.75) C96(0.75)
 H96A(0.75) H96B(0.75) H96C(0.75) C98(0.75) H98A(0.75) H98B(0.75) H98C(0.75)
 C100(0.75) H10A(0.75) H10B(0.75) H10C(0.75) C34(0.5) H34A(0.5) H34B(0.5)
 H34C(0.5) C36(0.5) H36A(0.5) H36B(0.5) H36C(0.5) C38(0.5) H38A(0.5) H38B(0.5)
 H38C(0.5) C77(0.5) H77A(0.5) H77B(0.5) H77C(0.5) C79(0.5) H79A(0.5) H79B(0.5)
 H79C(0.5) C81(0.5) H81A(0.5) H81B(0.5) H81C(0.5) C88(0.5) H88A(0.5) H88B(0.5)
 H88C(0.5) C90(0.5) H90A(0.5) H90B(0.5) H90C(0.5) C92(0.5) H92A(0.5) H92B(0.5)
 H92C(0.5) C94A(0.25) C95(0.25) H95A(0.25) H95B(0.25) H95C(0.25) C97(0.25)
 H97A(0.25) H97B(0.25) H97C(0.25) C99(0.25) H99A(0.25) H99B(0.25) H99C(0.25)
 N4(0.75) C120(0.75) H12G(0.75) H12H(0.75) H12I(0.75) C121(0.75) N4A(0.25)
 C12A(0.25) H12J(0.25) H12K(0.25) H12L(0.25) C12B(0.25)
6.a Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C14(H14A,H14B), C21(H21A,H21B), C28(H28A,H28B), C54(H54A,H54B),
 C61(H61A,H61B), C68(H68A,H68B), C75(H75A,H75B)
6.b Me refined with riding coordinates:
 C35(H35A,H35B,H35C), C37(H37A,H37B,H37C), C39(H39A,H39B,H39C), C78(H78A,H78B,
 H78C), C80(H80A,H80B,H80C), C82(H82A,H82B,H82C), C89(H89A,H89B,H89C), C91(H91A,
 H91B,H91C), C93(H93A,H93B,H93C), C96(H96A,H96B,H96C), C98(H98A,H98B,H98C),
 C100(H10A,H10B,H10C), C34(H34A,H34B,H34C), C36(H36A,H36B,H36C), C38(H38A,H38B,
 H38C), C77(H77A,H77B,H77C), C79(H79A,H79B,H79C), C81(H81A,H81B,H81C), C88(H88A,
 H88B,H88C), C90(H90A,H90B,H90C), C92(H92A,H92B,H92C), C95(H95A,H95B,H95C),
 C97(H97A,H97B,H97C), C99(H99A,H99B,H99C), C123(H12A,H12B,H12C), C124(H12D,H12E,
 H12F)
6.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C9(H9), C11(H11), C16(H16), C18(H18), C23(H23), C25(H25),
 C49(H49), C51(H51), C56(H56), C58(H58), C63(H63), C65(H65), C70(H70), C72(H72),
  C110(H110), C113(H113), C116(H116), C122(H122)
6.d Idealised Me refined as rotating group:
 C30(H30A,H30B,H30C), C31(H31A,H31B,H31C), C32(H32A,H32B,H32C), C41(H41A,H41B,
 H41C), C42(H42A,H42B,H42C), C43(H43A,H43B,H43C), C45(H45A,H45B,H45C), C46(H46A,
 H46B,H46C), C47(H47A,H47B,H47C), C84(H84A,H84B,H84C), C85(H85A,H85B,H85C),
 C86(H86A,H86B,H86C), C111(H11A,H11B,H11C), C112(H11D,H11E,H11F), C114(H11G,
 H11H,H11I), C115(H11J,H11K,H11L), C117(H11M,H11N,H11O), C118(H11P,H11Q,H11R),
 C120(H12G,H12H,H12I), C12A(H12J,H12K,H12L)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.73213(3) 0.26752(2) 0.32160(2) 0.02321(11) Uani 1 1 d . . . . .
Mn2 Mn 0.90456(3) 0.37635(2) 0.39701(2) 0.02007(11) Uani 1 1 d . . . . .
Mn3 Mn 0.73031(3) 0.43692(2) 0.42887(2) 0.02260(11) Uani 1 1 d . . . . .
Mn4 Mn 0.92349(2) 0.53102(2) 0.50994(2) 0.01751(10) Uani 1 1 d . . . . .
Mn5 Mn 0.76383(3) 0.61173(3) 0.54476(2) 0.03073(12) Uani 1 1 d . . . . .
Mn6 Mn 0.97355(3) 0.39310(2) 0.58262(2) 0.02050(11) Uani 1 1 d . . . . .
Cl1 Cl 0.66413(5) 0.55029(4) 0.42869(4) 0.03472(18) Uani 1 1 d . . . . .
O1 O 0.66770(12) 0.35453(10) 0.33108(9) 0.0252(4) Uani 1 1 d . . . . .
O2 O 0.65256(12) 0.22465(11) 0.35114(9) 0.0270(4) Uani 1 1 d . . . . .
O3 O 0.80607(13) 0.19008(11) 0.32224(10) 0.0280(4) Uani 1 1 d . . . . .
O4 O 0.82052(12) 0.31624(10) 0.29831(8) 0.0232(4) Uani 1 1 d . . . . .
O5 O 0.86415(12) 0.33302(10) 0.53905(9) 0.0231(4) Uani 1 1 d . . . . .
O6 O 0.91883(12) 0.46855(10) 0.63691(8) 0.0225(4) Uani 1 1 d . . . . .
O7 O 1.08366(12) 0.44336(11) 0.63912(9) 0.0266(4) Uani 1 1 d . . . . .
O8 O 1.02912(13) 0.30964(10) 0.53780(9) 0.0279(4) Uani 1 1 d . . . . .
O9 O 0.80778(12) 0.34286(10) 0.42017(9) 0.0239(4) Uani 1 1 d . . . . .
O10 O 0.85046(12) 0.46500(10) 0.40571(8) 0.0205(4) Uani 1 1 d . . . . .
O11 O 0.95721(15) 0.28255(12) 0.39997(10) 0.0367(5) Uani 1 1 d . . . . .
O12 O 1.00408(12) 0.40914(10) 0.38010(9) 0.0226(4) Uani 1 1 d . . . . .
O13 O 0.97411(11) 0.44148(9) 0.50972(8) 0.0180(4) Uani 1 1 d . . . . .
O14 O 0.87273(12) 0.61845(10) 0.51033(9) 0.0233(4) Uani 1 1 d . . . . .
O15 O 0.81750(12) 0.50414(10) 0.52915(9) 0.0210(4) Uani 1 1 d . . . . .
O16 O 0.66990(18) 0.58653(16) 0.59012(13) 0.0556(7) Uani 1 1 d . . . . .
O17 O 0.64351(13) 0.39653(11) 0.47231(10) 0.0313(5) Uani 1 1 d . . . . .
O18 O 0.65586(14) 0.20889(12) 0.21497(10) 0.0332(5) Uani 1 1 d . . . . .
O19 O 0.85531(16) 0.65826(15) 0.64678(11) 0.0513(7) Uani 1 1 d . . . . .
N1 N 0.62726(19) 0.54920(17) 0.66263(16) 0.0456(7) Uani 1 1 d . . . . .
N2 N 0.57287(17) 0.29969(15) 0.48108(13) 0.0339(6) Uani 1 1 d . . . . .
N3 N 0.59417(17) 0.14531(15) 0.10579(13) 0.0368(6) Uani 1 1 d . . . . .
C1 C 0.62856(19) 0.37801(15) 0.22994(14) 0.0275(6) Uani 1 1 d . . . . .
C2 C 0.5662(2) 0.37173(17) 0.17258(14) 0.0326(7) Uani 1 1 d . . . . .
H2 H 0.5811 0.3912 0.1425 0.039 Uiso 1 1 calc R U . . .
C3 C 0.4822(2) 0.33806(17) 0.15684(15) 0.0331(7) Uani 1 1 d . . . . .
C4 C 0.4634(2) 0.31030(17) 0.20242(14) 0.0318(7) Uani 1 1 d . . . . .
H4 H 0.4076 0.2862 0.1930 0.038 Uiso 1 1 calc R U . . .
C5 C 0.52348(18) 0.31656(16) 0.26164(13) 0.0272(6) Uani 1 1 d . . . . .
C6 C 0.60635(18) 0.35057(15) 0.27547(13) 0.0249(6) Uani 1 1 d . . . . .
C7 C 0.49828(19) 0.28496(17) 0.30923(14) 0.0313(7) Uani 1 1 d . . . . .
H7A H 0.5358 0.3110 0.3543 0.038 Uiso 1 1 calc R U . . .
H7B H 0.4384 0.2943 0.3103 0.038 Uiso 1 1 calc R U . . .
C8 C 0.50522(18) 0.20290(17) 0.29057(14) 0.0289(6) Uani 1 1 d . . . . .
C9 C 0.4336(2) 0.15140(19) 0.25321(15) 0.0373(8) Uani 1 1 d . . . . .
H9 H 0.3793 0.1686 0.2418 0.045 Uiso 1 1 calc R U . . .
C10 C 0.4392(2) 0.07578(19) 0.23230(16) 0.0387(8) Uani 1 1 d . . . . .
C11 C 0.5192(2) 0.05261(18) 0.25078(15) 0.0367(8) Uani 1 1 d . . . . .
H11 H 0.5242 0.0012 0.2372 0.044 Uiso 1 1 calc R U . . .
C12 C 0.59208(19) 0.10083(17) 0.28811(14) 0.0293(7) Uani 1 1 d . . . . .
C13 C 0.58453(19) 0.17687(16) 0.30999(13) 0.0273(6) Uani 1 1 d . . . . .
C14 C 0.6803(2) 0.07392(17) 0.30379(15) 0.0318(7) Uani 1 1 d . . . . .
H14A H 0.6728 0.0238 0.3050 0.038 Uiso 1 1 calc R U . . .
H14B H 0.7137 0.1067 0.3483 0.038 Uiso 1 1 calc R U . . .
C15 C 0.7313(2) 0.07179(16) 0.25401(15) 0.0321(7) Uani 1 1 d . . . . .
C16 C 0.7173(2) 0.01101(17) 0.19499(16) 0.0364(8) Uani 1 1 d . . . . .
H16 H 0.6765 -0.0288 0.1875 0.044 Uiso 1 1 calc R U . . .
C17 C 0.7597(2) 0.00604(17) 0.14728(16) 0.0385(8) Uani 1 1 d . . . . .
C18 C 0.8174(2) 0.06602(18) 0.15939(16) 0.0369(7) Uani 1 1 d . . . . .
H18 H 0.8471 0.0643 0.1271 0.044 Uiso 1 1 calc R U . . .
C19 C 0.83371(19) 0.12857(16) 0.21677(16) 0.0330(7) Uani 1 1 d . . . . .
C20 C 0.79097(19) 0.13104(16) 0.26510(15) 0.0300(7) Uani 1 1 d . . . . .
C21 C 0.8965(2) 0.19251(17) 0.22546(16) 0.0338(7) Uani 1 1 d . . . . .
H21A H 0.9238 0.2181 0.2732 0.041 Uiso 1 1 calc R U . . .
H21B H 0.9423 0.1727 0.2038 0.041 Uiso 1 1 calc R U . . .
C22 C 0.85482(19) 0.24810(17) 0.19685(14) 0.0312(7) Uani 1 1 d . . . . .
C23 C 0.8505(2) 0.23942(19) 0.13115(16) 0.0398(8) Uani 1 1 d . . . . .
H23 H 0.8784 0.2012 0.1067 0.048 Uiso 1 1 calc R U . . .
C24 C 0.8068(2) 0.2847(2) 0.10037(15) 0.0403(8) Uani 1 1 d . . . . .
C25 C 0.7670(2) 0.33952(19) 0.13779(14) 0.0370(8) Uani 1 1 d . . . . .
H25 H 0.7361 0.3705 0.1175 0.044 Uiso 1 1 calc R U . . .
C26 C 0.76972(19) 0.35190(17) 0.20398(14) 0.0295(7) Uani 1 1 d . . . . .
C27 C 0.81628(18) 0.30562(16) 0.23376(13) 0.0256(6) Uani 1 1 d . . . . .
C28 C 0.7194(2) 0.40980(16) 0.24064(14) 0.0305(7) Uani 1 1 d . . . . .
H28A H 0.7487 0.4287 0.2885 0.037 Uiso 1 1 calc R U . . .
H28B H 0.7177 0.4516 0.2248 0.037 Uiso 1 1 calc R U . . .
C29 C 0.4170(2) 0.33481(19) 0.09298(16) 0.0405(8) Uani 1 1 d . . . . .
C30 C 0.4515(3) 0.2935(2) 0.03328(16) 0.0541(10) Uani 1 1 d . . . . .
H30A H 0.4636 0.2443 0.0335 0.081 Uiso 1 1 calc R U . . .
H30B H 0.5044 0.3210 0.0360 0.081 Uiso 1 1 calc R U . . .
H30C H 0.4085 0.2889 -0.0077 0.081 Uiso 1 1 calc R U . . .
C31 C 0.4053(3) 0.4141(2) 0.09516(19) 0.0586(11) Uani 1 1 d . . . . .
H31A H 0.3643 0.4127 0.0543 0.088 Uiso 1 1 calc R U . . .
H31B H 0.4607 0.4391 0.0995 0.088 Uiso 1 1 calc R U . . .
H31C H 0.3834 0.4408 0.1331 0.088 Uiso 1 1 calc R U . . .
C32 C 0.3293(2) 0.2961(2) 0.08441(17) 0.0485(9) Uani 1 1 d . . . . .
H32A H 0.3353 0.2447 0.0807 0.073 Uiso 1 1 calc R U . . .
H32B H 0.2889 0.2973 0.0443 0.073 Uiso 1 1 calc R U . . .
H32C H 0.3076 0.3213 0.1228 0.073 Uiso 1 1 calc R U . . .
C33 C 0.3591(3) 0.0201(2) 0.1911(2) 0.0603(7) Uani 1 1 d . . . . .
C40 C 0.7439(2) -0.06405(19) 0.08542(17) 0.0455(9) Uani 1 1 d . . . . .
C41 C 0.6472(3) -0.0798(2) 0.0486(2) 0.0656(12) Uani 1 1 d . . . . .
H41A H 0.6143 -0.0890 0.0772 0.098 Uiso 1 1 calc R U . . .
H41B H 0.6382 -0.1232 0.0081 0.098 Uiso 1 1 calc R U . . .
H41C H 0.6279 -0.0372 0.0373 0.098 Uiso 1 1 calc R U . . .
C42 C 0.7714(3) -0.1289(2) 0.1052(2) 0.0688(13) Uani 1 1 d . . . . .
H42A H 0.8340 -0.1230 0.1227 0.103 Uiso 1 1 calc R U . . .
H42B H 0.7540 -0.1745 0.0665 0.103 Uiso 1 1 calc R U . . .
H42C H 0.7441 -0.1313 0.1392 0.103 Uiso 1 1 calc R U . . .
C43 C 0.7905(3) -0.0558(3) 0.0353(2) 0.0796(15) Uani 1 1 d . . . . .
H43A H 0.7732 -0.0126 0.0241 0.119 Uiso 1 1 calc R U . . .
H43B H 0.7753 -0.1000 -0.0048 0.119 Uiso 1 1 calc R U . . .
H43C H 0.8527 -0.0494 0.0548 0.119 Uiso 1 1 calc R U . . .
C44 C 0.8064(3) 0.2764(2) 0.02877(16) 0.0568(11) Uani 1 1 d . . . . .
C45 C 0.8203(5) 0.1967(3) -0.0105(2) 0.105(2) Uani 1 1 d . . . . .
H45A H 0.7865 0.1619 -0.0005 0.158 Uiso 1 1 calc R U . . .
H45B H 0.8813 0.1899 0.0019 0.158 Uiso 1 1 calc R U . . .
H45C H 0.8020 0.1877 -0.0580 0.158 Uiso 1 1 calc R U . . .
C46 C 0.8773(4) 0.3274(3) 0.0307(2) 0.0831(17) Uani 1 1 d . . . . .
H46A H 0.8654 0.3785 0.0504 0.125 Uiso 1 1 calc R U . . .
H46B H 0.8818 0.3181 -0.0143 0.125 Uiso 1 1 calc R U . . .
H46C H 0.9315 0.3193 0.0574 0.125 Uiso 1 1 calc R U . . .
C47 C 0.7198(4) 0.2894(5) -0.0087(2) 0.132(3) Uani 1 1 d . . . . .
H47A H 0.7108 0.3414 0.0100 0.197 Uiso 1 1 calc R U . . .
H47B H 0.6743 0.2585 -0.0049 0.197 Uiso 1 1 calc R U . . .
H47C H 0.7185 0.2766 -0.0554 0.197 Uiso 1 1 calc R U . . .
C48 C 0.8466(2) 0.21279(17) 0.54502(15) 0.0340(7) Uani 1 1 d . . . . .
C49 C 0.8112(2) 0.16725(18) 0.57087(18) 0.0433(9) Uani 1 1 d . . . . .
H49 H 0.8220 0.1170 0.5579 0.052 Uiso 1 1 calc R U . . .
C50 C 0.7610(2) 0.19230(19) 0.61469(18) 0.0429(8) Uani 1 1 d . . . . .
C51 C 0.7433(2) 0.26528(18) 0.63012(15) 0.0346(7) Uani 1 1 d . . . . .
H51 H 0.7072 0.2833 0.6587 0.042 Uiso 1 1 calc R U . . .
C52 C 0.77642(19) 0.31278(16) 0.60551(14) 0.0280(6) Uani 1 1 d . . . . .
C53 C 0.83146(19) 0.28733(15) 0.56363(14) 0.0265(6) Uani 1 1 d . . . . .
C54 C 0.75941(18) 0.39308(16) 0.62824(14) 0.0266(6) Uani 1 1 d . . . . .
H54A H 0.7008 0.3973 0.6344 0.032 Uiso 1 1 calc R U . . .
H54B H 0.7640 0.4143 0.5946 0.032 Uiso 1 1 calc R U . . .
C55 C 0.82526(19) 0.43446(16) 0.69309(14) 0.0269(6) Uani 1 1 d . . . . .
C56 C 0.8100(2) 0.43462(17) 0.75214(14) 0.0307(7) Uani 1 1 d . . . . .
H56 H 0.7570 0.4112 0.7505 0.037 Uiso 1 1 calc R U . . .
C57 C 0.8693(2) 0.46776(18) 0.81345(15) 0.0360(7) Uani 1 1 d . . . . .
C58 C 0.9460(2) 0.50166(18) 0.81319(15) 0.0361(7) Uani 1 1 d . . . . .
H58 H 0.9876 0.5252 0.8541 0.043 Uiso 1 1 calc R U . . .
C59 C 0.9640(2) 0.50250(17) 0.75581(14) 0.0299(7) Uani 1 1 d . . . . .
C60 C 0.90336(18) 0.46753(15) 0.69412(13) 0.0237(6) Uani 1 1 d . . . . .
C61 C 1.0512(2) 0.53586(17) 0.76122(14) 0.0321(7) Uani 1 1 d . . . . .
H61A H 1.0712 0.5777 0.8038 0.039 Uiso 1 1 calc R U . . .
H61B H 1.0476 0.5550 0.7250 0.039 Uiso 1 1 calc R U . . .
C62 C 1.1145(2) 0.47896(19) 0.75727(14) 0.0348(7) Uani 1 1 d . . . . .
C63 C 1.1607(2) 0.4691(2) 0.81528(15) 0.0416(9) Uani 1 1 d . . . . .
H63 H 1.1519 0.4990 0.8565 0.050 Uiso 1 1 calc R U . . .
C64 C 1.2187(2) 0.4173(3) 0.81406(18) 0.0524(11) Uani 1 1 d . . . . .
C65 C 1.2301(2) 0.3738(2) 0.75330(18) 0.0480(10) Uani 1 1 d . . . . .
H65 H 1.2697 0.3379 0.7517 0.058 Uiso 1 1 calc R U . . .
C66 C 1.1848(2) 0.3814(2) 0.69418(15) 0.0362(8) Uani 1 1 d . . . . .
C67 C 1.12624(19) 0.43420(18) 0.69663(14) 0.0304(7) Uani 1 1 d . . . . .
C68 C 1.1970(2) 0.3301(2) 0.62853(17) 0.0391(8) Uani 1 1 d . . . . .
H68A H 1.1859 0.3553 0.5961 0.047 Uiso 1 1 calc R U . . .
H68B H 1.2570 0.3178 0.6347 0.047 Uiso 1 1 calc R U . . .
C69 C 1.1369(2) 0.2607(2) 0.60258(18) 0.0418(8) Uani 1 1 d . . . . .
C70 C 1.1599(3) 0.2021(2) 0.6236(2) 0.0580(11) Uani 1 1 d . . . . .
H70 H 1.2159 0.2059 0.6514 0.070 Uiso 1 1 calc R U . . .
C71 C 1.1054(3) 0.1387(2) 0.6058(2) 0.0647(12) Uani 1 1 d D . . . .
C72 C 1.0250(3) 0.1347(2) 0.5655(2) 0.0559(11) Uani 1 1 d . . . . .
H72 H 0.9863 0.0919 0.5532 0.067 Uiso 1 1 calc R U . . .
C73 C 0.9974(2) 0.19054(18) 0.54173(18) 0.0409(8) Uani 1 1 d . . . . .
C74 C 1.0536(2) 0.25465(17) 0.56135(16) 0.0345(7) Uani 1 1 d . . . . .
C75 C 0.9057(2) 0.18290(17) 0.50027(17) 0.0387(8) Uani 1 1 d . . . . .
H75A H 0.8865 0.1304 0.4731 0.046 Uiso 1 1 calc R U . . .
H75B H 0.9029 0.2105 0.4700 0.046 Uiso 1 1 calc R U . . .
C76 C 0.7261(3) 0.1417(2) 0.6453(2) 0.0714(9) Uani 1 1 d D . . . .
C83 C 0.8551(3) 0.4694(2) 0.87931(17) 0.0509(10) Uani 1 1 d . . . . .
C84 C 0.7679(3) 0.4312(3) 0.87014(19) 0.0661(13) Uani 1 1 d . . . . .
H84A H 0.7635 0.3796 0.8410 0.099 Uiso 1 1 calc R U . . .
H84B H 0.7226 0.4559 0.8503 0.099 Uiso 1 1 calc R U . . .
H84C H 0.7612 0.4333 0.9132 0.099 Uiso 1 1 calc R U . . .
C85 C 0.8587(4) 0.5508(3) 0.9251(2) 0.0853(16) Uani 1 1 d . . . . .
H85A H 0.8160 0.5756 0.9028 0.128 Uiso 1 1 calc R U . . .
H85B H 0.9161 0.5759 0.9349 0.128 Uiso 1 1 calc R U . . .
H85C H 0.8464 0.5524 0.9663 0.128 Uiso 1 1 calc R U . . .
C86 C 0.9261(3) 0.4338(4) 0.9128(2) 0.0907(19) Uani 1 1 d . . . . .
H86A H 0.9195 0.4387 0.9565 0.136 Uiso 1 1 calc R U . . .
H86B H 0.9821 0.4583 0.9176 0.136 Uiso 1 1 calc R U . . .
H86C H 0.9224 0.3815 0.8858 0.136 Uiso 1 1 calc R U . . .
C87 C 1.2692(3) 0.4081(3) 0.8793(2) 0.0912(13) Uani 1 1 d D . . . .
C110 C 0.6862(3) 0.5793(3) 0.6432(2) 0.0652(12) Uani 1 1 d . . . . .
H110 H 0.7422 0.5955 0.6720 0.078 Uiso 1 1 calc R U . . .
C111 C 0.6528(3) 0.5455(3) 0.7281(2) 0.0786(15) Uani 1 1 d . . . . .
H11A H 0.7120 0.5680 0.7498 0.118 Uiso 1 1 calc R U . . .
H11B H 0.6489 0.4938 0.7247 0.118 Uiso 1 1 calc R U . . .
H11C H 0.6146 0.5720 0.7542 0.118 Uiso 1 1 calc R U . . .
C112 C 0.5412(3) 0.5193(3) 0.6234(2) 0.0641(12) Uani 1 1 d . . . . .
H11D H 0.5350 0.5172 0.5781 0.096 Uiso 1 1 calc R U . . .
H11E H 0.5002 0.5508 0.6424 0.096 Uiso 1 1 calc R U . . .
H11F H 0.5298 0.4695 0.6232 0.096 Uiso 1 1 calc R U . . .
C113 C 0.6404(2) 0.33324(17) 0.47430(13) 0.0298(7) Uani 1 1 d . . . . .
H113 H 0.6895 0.3073 0.4707 0.036 Uiso 1 1 calc R U . . .
C114 C 0.5750(2) 0.22429(19) 0.47978(18) 0.0453(9) Uani 1 1 d . . . . .
H11G H 0.6313 0.2080 0.4759 0.068 Uiso 1 1 calc R U . . .
H11H H 0.5302 0.1920 0.4418 0.068 Uiso 1 1 calc R U . . .
H11I H 0.5649 0.2222 0.5207 0.068 Uiso 1 1 calc R U . . .
C115 C 0.4940(2) 0.3333(2) 0.4838(2) 0.0509(9) Uani 1 1 d . . . . .
H11J H 0.5023 0.3840 0.4855 0.076 Uiso 1 1 calc R U . . .
H11K H 0.4778 0.3335 0.5234 0.076 Uiso 1 1 calc R U . . .
H11L H 0.4484 0.3051 0.4443 0.076 Uiso 1 1 calc R U . . .
C116 C 0.6524(2) 0.1927(2) 0.15592(16) 0.0415(8) Uani 1 1 d . . . . .
H116 H 0.6957 0.2166 0.1455 0.050 Uiso 1 1 calc R U . . .
C117 C 0.5990(2) 0.1274(2) 0.03800(17) 0.0483(9) Uani 1 1 d . . . . .
H11M H 0.6482 0.1568 0.0374 0.072 Uiso 1 1 calc R U . . .
H11N H 0.5461 0.1383 0.0119 0.072 Uiso 1 1 calc R U . . .
H11O H 0.6058 0.0749 0.0190 0.072 Uiso 1 1 calc R U . . .
C118 C 0.5266(3) 0.1071(2) 0.11703(19) 0.0626(12) Uani 1 1 d . . . . .
H11P H 0.5295 0.0538 0.0984 0.094 Uiso 1 1 calc R U . . .
H11Q H 0.4710 0.1191 0.0957 0.094 Uiso 1 1 calc R U . . .
H11R H 0.5329 0.1220 0.1647 0.094 Uiso 1 1 calc R U . . .
C35 C 0.3154(5) 0.0341(5) 0.1311(4) 0.0603(7) Uani 0.5 1 d D . P A 1
H35A H 0.2652 -0.0022 0.1065 0.090 Uiso 0.5 1 calc R U P A 1
H35B H 0.2970 0.0838 0.1436 0.090 Uiso 0.5 1 calc R U P A 1
H35C H 0.3551 0.0302 0.1034 0.090 Uiso 0.5 1 calc R U P A 1
C37 C 0.2966(5) 0.0253(5) 0.2363(4) 0.0603(7) Uani 0.5 1 d D . P A 1
H37A H 0.3267 0.0158 0.2760 0.090 Uiso 0.5 1 calc R U P A 1
H37B H 0.2776 0.0747 0.2493 0.090 Uiso 0.5 1 calc R U P A 1
H37C H 0.2466 -0.0114 0.2120 0.090 Uiso 0.5 1 calc R U P A 1
C39 C 0.3831(5) -0.0640(4) 0.1722(4) 0.0603(7) Uani 0.5 1 d D . P A 1
H39A H 0.4122 -0.0725 0.2126 0.090 Uiso 0.5 1 calc R U P A 1
H39B H 0.3305 -0.0980 0.1497 0.090 Uiso 0.5 1 calc R U P A 1
H39C H 0.4213 -0.0724 0.1428 0.090 Uiso 0.5 1 calc R U P A 1
C78 C 0.8068(5) 0.1043(5) 0.6773(5) 0.0714(9) Uani 0.5 1 d D . P B 1
H78A H 0.8381 0.0816 0.6443 0.107 Uiso 0.5 1 calc R U P B 1
H78B H 0.8454 0.1423 0.7157 0.107 Uiso 0.5 1 calc R U P B 1
H78C H 0.7853 0.0666 0.6913 0.107 Uiso 0.5 1 calc R U P B 1
C80 C 0.6693(6) 0.0737(4) 0.5846(4) 0.0714(9) Uani 0.5 1 d D . P B 1
H80A H 0.7034 0.0514 0.5535 0.107 Uiso 0.5 1 calc R U P B 1
H80B H 0.6511 0.0369 0.6011 0.107 Uiso 0.5 1 calc R U P B 1
H80C H 0.6185 0.0910 0.5622 0.107 Uiso 0.5 1 calc R U P B 1
C82 C 0.6767(6) 0.1767(4) 0.6933(5) 0.0714(9) Uani 0.5 1 d D . P B 1
H82A H 0.6575 0.1403 0.7098 0.107 Uiso 0.5 1 calc R U P B 1
H82B H 0.7132 0.2175 0.7304 0.107 Uiso 0.5 1 calc R U P B 1
H82C H 0.6267 0.1956 0.6717 0.107 Uiso 0.5 1 calc R U P B 1
C89 C 1.2626(7) 0.4772(6) 0.9431(4) 0.0912(13) Uani 0.5 1 d D . P C 1
H89A H 1.2885 0.5224 0.9419 0.137 Uiso 0.5 1 calc R U P C 1
H89B H 1.2021 0.4818 0.9428 0.137 Uiso 0.5 1 calc R U P C 1
H89C H 1.2932 0.4693 0.9835 0.137 Uiso 0.5 1 calc R U P C 1
C91 C 1.3653(5) 0.4062(7) 0.8825(5) 0.0912(13) Uani 0.5 1 d D . P C 1
H91A H 1.3873 0.4510 0.8780 0.137 Uiso 0.5 1 calc R U P C 1
H91B H 1.3967 0.4036 0.9250 0.137 Uiso 0.5 1 calc R U P C 1
H91C H 1.3733 0.3629 0.8464 0.137 Uiso 0.5 1 calc R U P C 1
C93 C 1.2284(6) 0.3424(6) 0.8856(5) 0.0912(13) Uani 0.5 1 d D . P C 1
H93A H 1.1675 0.3477 0.8832 0.137 Uiso 0.5 1 calc R U P C 1
H93B H 1.2338 0.2979 0.8497 0.137 Uiso 0.5 1 calc R U P C 1
H93C H 1.2572 0.3386 0.9282 0.137 Uiso 0.5 1 calc R U P C 1
C94 C 1.1320(4) 0.0707(3) 0.6247(3) 0.0652(8) Uani 0.75 1 d D . P D 1
C96 C 1.1754(4) 0.1009(3) 0.6991(3) 0.0652(8) Uani 0.75 1 d D . P D 1
H96A H 1.2240 0.1371 0.7084 0.098 Uiso 0.75 1 calc R U P D 1
H96B H 1.1339 0.1245 0.7231 0.098 Uiso 0.75 1 calc R U P D 1
H96C H 1.1960 0.0603 0.7133 0.098 Uiso 0.75 1 calc R U P D 1
C98 C 1.1958(4) 0.0321(3) 0.5850(3) 0.0652(8) Uani 0.75 1 d D . P D 1
H98A H 1.1667 0.0133 0.5376 0.098 Uiso 0.75 1 calc R U P D 1
H98B H 1.2448 0.0677 0.5936 0.098 Uiso 0.75 1 calc R U P D 1
H98C H 1.2162 -0.0089 0.5986 0.098 Uiso 0.75 1 calc R U P D 1
C100 C 1.0562(4) 0.0141(3) 0.6114(3) 0.0652(8) Uani 0.75 1 d D . P D 1
H10A H 1.0277 -0.0057 0.5639 0.098 Uiso 0.75 1 calc R U P D 1
H10B H 1.0772 -0.0261 0.6259 0.098 Uiso 0.75 1 calc R U P D 1
H10C H 1.0152 0.0381 0.6358 0.098 Uiso 0.75 1 calc R U P D 1
C34 C 0.3731(5) -0.0216(5) 0.1230(4) 0.0603(7) Uani 0.5 1 d D . P A 2
H34A H 0.3820 0.0134 0.1019 0.090 Uiso 0.5 1 calc R U P A 2
H34B H 0.4238 -0.0485 0.1281 0.090 Uiso 0.5 1 calc R U P A 2
H34C H 0.3225 -0.0566 0.0955 0.090 Uiso 0.5 1 calc R U P A 2
C36 C 0.2753(5) 0.0620(4) 0.1773(4) 0.0603(7) Uani 0.5 1 d D . P A 2
H36A H 0.2851 0.0946 0.1541 0.090 Uiso 0.5 1 calc R U P A 2
H36B H 0.2258 0.0256 0.1501 0.090 Uiso 0.5 1 calc R U P A 2
H36C H 0.2639 0.0912 0.2194 0.090 Uiso 0.5 1 calc R U P A 2
C38 C 0.3451(5) -0.0295(5) 0.2263(4) 0.0603(7) Uani 0.5 1 d D . P A 2
H38A H 0.3365 -0.0003 0.2694 0.090 Uiso 0.5 1 calc R U P A 2
H38B H 0.2942 -0.0646 0.2001 0.090 Uiso 0.5 1 calc R U P A 2
H38C H 0.3954 -0.0565 0.2327 0.090 Uiso 0.5 1 calc R U P A 2
C77 C 0.7515(6) 0.1879(4) 0.7245(4) 0.0714(9) Uani 0.5 1 d D . P B 2
H77A H 0.7292 0.2360 0.7329 0.107 Uiso 0.5 1 calc R U P B 2
H77B H 0.7266 0.1605 0.7466 0.107 Uiso 0.5 1 calc R U P B 2
H77C H 0.8142 0.1950 0.7417 0.107 Uiso 0.5 1 calc R U P B 2
C79 C 0.7588(6) 0.0718(4) 0.6335(5) 0.0714(9) Uani 0.5 1 d D . P B 2
H79A H 0.7328 0.0441 0.6549 0.107 Uiso 0.5 1 calc R U P B 2
H79B H 0.7449 0.0441 0.5858 0.107 Uiso 0.5 1 calc R U P B 2
H79C H 0.8213 0.0791 0.6518 0.107 Uiso 0.5 1 calc R U P B 2
C81 C 0.6267(5) 0.1411(5) 0.6301(5) 0.0714(9) Uani 0.5 1 d D . P B 2
H81A H 0.6116 0.1918 0.6399 0.107 Uiso 0.5 1 calc R U P B 2
H81B H 0.6008 0.1122 0.5833 0.107 Uiso 0.5 1 calc R U P B 2
H81C H 0.6052 0.1191 0.6575 0.107 Uiso 0.5 1 calc R U P B 2
C88 C 1.2123(6) 0.4269(7) 0.9297(4) 0.0912(13) Uani 0.5 1 d D . P C 2
H88A H 1.1580 0.3947 0.9099 0.137 Uiso 0.5 1 calc R U P C 2
H88B H 1.2429 0.4191 0.9701 0.137 Uiso 0.5 1 calc R U P C 2
H88C H 1.2004 0.4784 0.9405 0.137 Uiso 0.5 1 calc R U P C 2
C90 C 1.3529(6) 0.4544(6) 0.9054(5) 0.0912(13) Uani 0.5 1 d D . P C 2
H90A H 1.3845 0.4486 0.9465 0.137 Uiso 0.5 1 calc R U P C 2
H90B H 1.3864 0.4391 0.8728 0.137 Uiso 0.5 1 calc R U P C 2
H90C H 1.3430 0.5062 0.9143 0.137 Uiso 0.5 1 calc R U P C 2
C92 C 1.2792(7) 0.3240(5) 0.8636(4) 0.0912(13) Uani 0.5 1 d D . P C 2
H92A H 1.2222 0.2961 0.8466 0.137 Uiso 0.5 1 calc R U P C 2
H92B H 1.3116 0.3071 0.8303 0.137 Uiso 0.5 1 calc R U P C 2
H92C H 1.3099 0.3164 0.9040 0.137 Uiso 0.5 1 calc R U P C 2
C94A C 1.1443(10) 0.1004(8) 0.6575(7) 0.0652(8) Uani 0.25 1 d D . P D 2
C95 C 1.0862(10) 0.0959(8) 0.7032(8) 0.0652(8) Uani 0.25 1 d D . P D 2
H95A H 1.0868 0.1450 0.7358 0.098 Uiso 0.25 1 calc R U P D 2
H95B H 1.0273 0.0774 0.6763 0.098 Uiso 0.25 1 calc R U P D 2
H95C H 1.1082 0.0623 0.7261 0.098 Uiso 0.25 1 calc R U P D 2
C97 C 1.2400(9) 0.1189(8) 0.7032(8) 0.0652(8) Uani 0.25 1 d D . P D 2
H97A H 1.2464 0.1682 0.7371 0.098 Uiso 0.25 1 calc R U P D 2
H97B H 1.2525 0.0825 0.7246 0.098 Uiso 0.25 1 calc R U P D 2
H97C H 1.2800 0.1175 0.6762 0.098 Uiso 0.25 1 calc R U P D 2
C99 C 1.1422(12) 0.0224(7) 0.6067(7) 0.0652(8) Uani 0.25 1 d D . P D 2
H99A H 1.1783 0.0242 0.5777 0.098 Uiso 0.25 1 calc R U P D 2
H99B H 1.1640 -0.0108 0.6301 0.098 Uiso 0.25 1 calc R U P D 2
H99C H 1.0830 0.0043 0.5803 0.098 Uiso 0.25 1 calc R U P D 2
O20 O 0.73000(15) 0.72095(13) 0.55510(12) 0.0443(6) Uani 1 1 d . . . . .
N5 N 0.7564(4) 0.8365(2) 0.5585(2) 0.0953(15) Uani 1 1 d . . . . .
C122 C 0.7680(4) 0.7653(2) 0.5423(2) 0.0694(13) Uani 1 1 d . . . . .
H122 H 0.8099 0.7483 0.5188 0.083 Uiso 1 1 calc R U . . .
C123 C 0.8033(6) 0.8862(3) 0.5400(3) 0.127(3) Uani 1 1 d . . . . .
H12A H 0.7855 0.9357 0.5565 0.191 Uiso 1 1 calc R U . . .
H12B H 0.8650 0.8875 0.5592 0.191 Uiso 1 1 calc R U . . .
H12C H 0.7913 0.8690 0.4917 0.191 Uiso 1 1 calc R U . . .
C124 C 0.6962(5) 0.8667(3) 0.6009(4) 0.146(3) Uani 1 1 d . . . . .
H12D H 0.6940 0.9193 0.6087 0.219 Uiso 1 1 calc R U . . .
H12E H 0.6386 0.8405 0.5784 0.219 Uiso 1 1 calc R U . . .
H12F H 0.7168 0.8597 0.6433 0.219 Uiso 1 1 calc R U . . .
N4 N 1.0126(5) 0.2018(4) 0.7797(4) 0.1016(13) Uani 0.75 1 d D . P E 1
C120 C 0.9891(4) 0.2972(3) 0.7231(3) 0.1016(13) Uani 0.75 1 d D . P E 1
H12G H 1.0202 0.2857 0.6889 0.152 Uiso 0.75 1 calc R U P E 1
H12H H 1.0124 0.3457 0.7569 0.152 Uiso 0.75 1 calc R U P E 1
H12I H 0.9280 0.2978 0.7032 0.152 Uiso 0.75 1 calc R U P E 1
C121 C 0.9987(6) 0.2431(5) 0.7527(5) 0.1016(13) Uani 0.75 1 d D . P E 1
N4A N 0.9968(14) 0.2562(12) 0.8275(10) 0.1016(13) Uani 0.25 1 d D . P F 2
C12A C 0.9891(4) 0.2972(3) 0.7231(3) 0.1016(13) Uani 0.25 1 d D . P F 2
H12J H 1.0153 0.2590 0.6941 0.152 Uiso 0.25 1 calc R U P F 2
H12K H 1.0226 0.3450 0.7368 0.152 Uiso 0.25 1 calc R U P F 2
H12L H 0.9302 0.2994 0.6993 0.152 Uiso 0.25 1 calc R U P F 2
C12B C 0.9880(19) 0.2789(15) 0.7844(11) 0.1016(13) Uani 0.25 1 d D . P F 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Mn1 O9 79.84(9) . . ?
O1 Mn1 O18 92.67(9) . . ?
O2 Mn1 O1 90.10(11) . . ?
O2 Mn1 O3 91.94(11) . . ?
O2 Mn1 O4 175.33(8) . . ?
O2 Mn1 O9 97.01(10) . . ?
O2 Mn1 O18 90.56(10) . . ?
O3 Mn1 O1 172.73(8) . . ?
O3 Mn1 O4 87.65(11) . . ?
O3 Mn1 O9 92.99(9) . . ?
O3 Mn1 O18 94.28(9) . . ?
O4 Mn1 O1 89.75(11) . . ?
O4 Mn1 O9 78.37(10) . . ?
O4 Mn1 O18 94.11(10) . . ?
O9 Mn1 O18 169.32(7) . . ?
O4 Mn2 O13 170.35(7) . . ?
O9 Mn2 O4 79.75(10) . . ?
O9 Mn2 O11 88.25(10) . . ?
O9 Mn2 O13 91.11(9) . . ?
O10 Mn2 O4 93.53(9) . . ?
O10 Mn2 O9 85.47(10) . . ?
O10 Mn2 O11 171.58(8) . . ?
O10 Mn2 O13 82.60(8) . . ?
O11 Mn2 O4 90.86(9) . . ?
O11 Mn2 O13 91.93(8) . . ?
O12 Mn2 O4 103.84(10) . . ?
O12 Mn2 O9 175.97(7) . . ?
O12 Mn2 O10 96.07(10) . . ?
O12 Mn2 O11 89.84(10) . . ?
O12 Mn2 O13 85.41(9) . . ?
O1 Mn3 Cl1 104.41(8) . . ?
O1 Mn3 O9 75.39(9) . . ?
O1 Mn3 O10 97.38(9) . . ?
O1 Mn3 O15 167.20(7) . . ?
O9 Mn3 Cl1 168.56(6) . . ?
O9 Mn3 O10 71.97(9) . . ?
O9 Mn3 O15 91.94(8) . . ?
O10 Mn3 Cl1 96.85(7) . . ?
O10 Mn3 O15 76.54(9) . . ?
O15 Mn3 Cl1 87.63(7) . . ?
O17 Mn3 Cl1 97.48(8) . . ?
O17 Mn3 O1 90.54(10) . . ?
O17 Mn3 O9 93.96(10) . . ?
O17 Mn3 O10 161.35(7) . . ?
O17 Mn3 O15 92.20(10) . . ?
O10 Mn4 Mn2 146.23(5) . 2_766 ?
O10 Mn4 O12 175.17(7) . 2_766 ?
O12 Mn4 Mn2 36.98(5) 2_766 2_766 ?
O13 Mn4 Mn2 89.93(8) . 2_766 ?
O13 Mn4 Mn2 49.14(8) 2_766 2_766 ?
O13 Mn4 O10 85.59(8) . . ?
O13 Mn4 O10 97.11(9) 2_766 . ?
O13 Mn4 O12 86.06(9) 2_766 2_766 ?
O13 Mn4 O12 91.03(8) . 2_766 ?
O13 Mn4 O13 85.64(9) 2_766 . ?
O13 Mn4 O15 95.38(9) . . ?
O13 Mn4 O15 178.86(7) 2_766 . ?
O14 Mn4 Mn2 90.50(9) . 2_766 ?
O14 Mn4 O10 94.30(9) . . ?
O14 Mn4 O12 89.04(8) . 2_766 ?
O14 Mn4 O13 94.99(10) . 2_766 ?
O14 Mn4 O13 179.36(8) . . ?
O14 Mn4 O15 83.99(10) . . ?
O15 Mn4 Mn2 131.30(8) . 2_766 ?
O15 Mn4 O10 82.47(9) . . ?
O15 Mn4 O12 94.43(9) . 2_766 ?
O14 Mn5 Cl1 93.79(9) . . ?
O14 Mn5 O15 73.35(8) . . ?
O14 Mn5 O16 165.75(9) . . ?
O14 Mn5 O19 85.42(11) . . ?
O14 Mn5 O20 97.10(9) . . ?
O15 Mn5 Cl1 86.19(6) . . ?
O15 Mn5 O19 89.80(9) . . ?
O16 Mn5 Cl1 92.22(11) . . ?
O16 Mn5 O15 94.20(10) . . ?
O16 Mn5 O19 87.67(13) . . ?
O19 Mn5 Cl1 175.97(7) . . ?
O20 Mn5 Cl1 95.06(8) . . ?
O20 Mn5 O15 170.44(9) . . ?
O20 Mn5 O16 95.22(11) . . ?
O20 Mn5 O19 88.96(10) . . ?
O5 Mn6 O8 88.51(11) . . ?
O5 Mn6 O13 97.51(9) . . ?
O6 Mn6 O5 90.34(11) . . ?
O6 Mn6 O8 171.12(8) . . ?
O6 Mn6 O13 97.14(10) . . ?
O7 Mn6 O5 168.27(8) . . ?
O7 Mn6 O6 88.89(11) . . ?
O7 Mn6 O8 90.45(11) . . ?
O7 Mn6 O13 94.20(9) . . ?
O8 Mn6 O13 91.73(10) . . ?
Mn3 Cl1 Mn5 86.20(5) . . ?
Mn1 O1 Mn3 106.49(9) . . ?
C6 O1 Mn1 114.64(16) . . ?
C6 O1 Mn3 138.34(17) . . ?
C13 O2 Mn1 123.24(18) . . ?
C20 O3 Mn1 115.92(17) . . ?
Mn1 O4 Mn2 100.11(10) . . ?
C27 O4 Mn1 120.97(16) . . ?
C27 O4 Mn2 138.92(17) . . ?
C53 O5 Mn6 123.29(16) . . ?
C60 O6 Mn6 123.48(17) . . ?
C67 O7 Mn6 125.66(18) . . ?
C74 O8 Mn6 123.99(19) . . ?
Mn2 O9 Mn1 100.34(10) . . ?
Mn2 O9 Mn3 101.36(10) . . ?
Mn3 O9 Mn1 98.23(9) . . ?
Mn2 O10 Mn3 101.11(10) . . ?
Mn2 O10 Mn4 97.96(8) . . ?
Mn3 O10 Mn4 96.71(9) . . ?
Mn2 O12 Mn4 95.52(10) . 2_766 ?
Mn4 O13 Mn2 92.90(9) 2_766 . ?
Mn4 O13 Mn2 93.46(8) . . ?
Mn4 O13 Mn4 94.36(9) 2_766 . ?
Mn4 O13 Mn6 123.43(10) . . ?
Mn4 O13 Mn6 124.02(9) 2_766 . ?
Mn6 O13 Mn2 120.56(10) . . ?
Mn4 O14 Mn5 104.12(10) . . ?
Mn4 O15 Mn3 104.28(10) . . ?
Mn4 O15 Mn5 97.49(9) . . ?
Mn5 O15 Mn3 99.79(8) . . ?
C110 O16 Mn5 125.0(3) . . ?
C113 O17 Mn3 124.0(2) . . ?
C116 O18 Mn1 147.5(2) . . ?
C110 N1 C111 117.3(4) . . ?
C110 N1 C112 125.4(4) . . ?
C112 N1 C111 117.3(4) . . ?
C113 N2 C114 119.5(3) . . ?
C113 N2 C115 121.8(3) . . ?
C115 N2 C114 118.4(3) . . ?
C116 N3 C117 121.5(3) . . ?
C116 N3 C118 120.6(3) . . ?
C118 N3 C117 117.9(3) . . ?
C2 C1 C6 118.6(3) . . ?
C2 C1 C28 119.9(3) . . ?
C6 C1 C28 121.4(2) . . ?
C1 C2 H2 118.4 . . ?
C1 C2 C3 123.3(3) . . ?
C3 C2 H2 118.4 . . ?
C2 C3 C29 119.8(3) . . ?
C4 C3 C2 116.3(3) . . ?
C4 C3 C29 123.9(3) . . ?
C3 C4 H4 118.7 . . ?
C3 C4 C5 122.6(3) . . ?
C5 C4 H4 118.7 . . ?
C4 C5 C7 119.7(3) . . ?
C6 C5 C4 119.3(3) . . ?
C6 C5 C7 121.0(2) . . ?
O1 C6 C1 119.1(3) . . ?
O1 C6 C5 120.9(3) . . ?
C5 C6 C1 119.9(2) . . ?
C5 C7 H7A 109.0 . . ?
C5 C7 H7B 109.0 . . ?
H7A C7 H7B 107.8 . . ?
C8 C7 C5 113.1(3) . . ?
C8 C7 H7A 109.0 . . ?
C8 C7 H7B 109.0 . . ?
C9 C8 C7 121.1(3) . . ?
C9 C8 C13 118.5(3) . . ?
C13 C8 C7 120.4(3) . . ?
C8 C9 H9 118.9 . . ?
C10 C9 C8 122.2(3) . . ?
C10 C9 H9 118.9 . . ?
C9 C10 C33 121.1(3) . . ?
C11 C10 C9 117.3(3) . . ?
C11 C10 C33 121.5(3) . . ?
C10 C11 H11 118.4 . . ?
C12 C11 C10 123.1(3) . . ?
C12 C11 H11 118.4 . . ?
C11 C12 C13 118.6(3) . . ?
C11 C12 C14 121.9(3) . . ?
C13 C12 C14 119.4(3) . . ?
O2 C13 C8 120.0(3) . . ?
O2 C13 C12 119.9(3) . . ?
C12 C13 C8 120.1(3) . . ?
C12 C14 H14A 108.9 . . ?
C12 C14 H14B 108.9 . . ?
C12 C14 C15 113.6(2) . . ?
H14A C14 H14B 107.7 . . ?
C15 C14 H14A 108.9 . . ?
C15 C14 H14B 108.9 . . ?
C16 C15 C14 120.1(3) . . ?
C16 C15 C20 118.6(3) . . ?
C20 C15 C14 121.3(3) . . ?
C15 C16 H16 118.4 . . ?
C17 C16 C15 123.2(3) . . ?
C17 C16 H16 118.4 . . ?
C16 C17 C18 116.7(3) . . ?
C16 C17 C40 120.1(3) . . ?
C18 C17 C40 123.2(3) . . ?
C17 C18 H18 118.5 . . ?
C17 C18 C19 123.0(3) . . ?
C19 C18 H18 118.5 . . ?
C18 C19 C20 118.8(3) . . ?
C18 C19 C21 119.6(3) . . ?
C20 C19 C21 121.5(3) . . ?
O3 C20 C15 119.5(3) . . ?
O3 C20 C19 120.9(3) . . ?
C19 C20 C15 119.6(3) . . ?
C19 C21 H21A 108.9 . . ?
C19 C21 H21B 108.9 . . ?
H21A C21 H21B 107.7 . . ?
C22 C21 C19 113.5(3) . . ?
C22 C21 H21A 108.9 . . ?
C22 C21 H21B 108.9 . . ?
C23 C22 C21 119.8(3) . . ?
C27 C22 C21 121.1(3) . . ?
C27 C22 C23 119.0(3) . . ?
C22 C23 H23 118.7 . . ?
C24 C23 C22 122.5(3) . . ?
C24 C23 H23 118.7 . . ?
C23 C24 C44 121.6(3) . . ?
C25 C24 C23 116.8(3) . . ?
C25 C24 C44 121.5(3) . . ?
C24 C25 H25 118.2 . . ?
C24 C25 C26 123.7(3) . . ?
C26 C25 H25 118.2 . . ?
C25 C26 C27 117.7(3) . . ?
C25 C26 C28 120.8(3) . . ?
C27 C26 C28 121.4(3) . . ?
O4 C27 C22 120.4(3) . . ?
O4 C27 C26 119.3(3) . . ?
C22 C27 C26 120.2(3) . . ?
C1 C28 C26 111.0(2) . . ?
C1 C28 H28A 109.4 . . ?
C1 C28 H28B 109.4 . . ?
C26 C28 H28A 109.4 . . ?
C26 C28 H28B 109.4 . . ?
H28A C28 H28B 108.0 . . ?
C3 C29 C30 109.4(3) . . ?
C3 C29 C31 108.7(3) . . ?
C30 C29 C31 108.9(3) . . ?
C32 C29 C3 112.2(3) . . ?
C32 C29 C30 109.0(3) . . ?
C32 C29 C31 108.6(3) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C10 C33 C37 108.0(4) . . ?
C10 C33 C39 111.4(4) . . ?
C10 C33 C36 111.0(4) . . ?
C35 C33 C10 112.0(4) . . ?
C35 C33 C37 110.6(5) . . ?
C35 C33 C39 110.4(5) . . ?
C37 C33 C39 104.1(5) . . ?
C34 C33 C10 107.8(4) . . ?
C34 C33 C36 105.5(5) . . ?
C38 C33 C10 109.8(4) . . ?
C38 C33 C34 112.7(5) . . ?
C38 C33 C36 110.0(5) . . ?
C17 C40 C41 110.1(3) . . ?
C17 C40 C43 112.0(3) . . ?
C42 C40 C17 109.7(3) . . ?
C42 C40 C41 108.6(3) . . ?
C42 C40 C43 110.7(4) . . ?
C43 C40 C41 105.7(3) . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C40 C43 H43A 109.5 . . ?
C40 C43 H43B 109.5 . . ?
C40 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C45 C44 C24 110.4(4) . . ?
C46 C44 C24 109.2(3) . . ?
C46 C44 C45 108.6(4) . . ?
C46 C44 C47 112.0(5) . . ?
C47 C44 C24 111.2(4) . . ?
C47 C44 C45 105.4(5) . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C44 C46 H46A 109.5 . . ?
C44 C46 H46B 109.5 . . ?
C44 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C44 C47 H47A 109.5 . . ?
C44 C47 H47B 109.5 . . ?
C44 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C49 C48 C53 119.4(3) . . ?
C49 C48 C75 120.0(3) . . ?
C53 C48 C75 120.4(3) . . ?
C48 C49 H49 118.7 . . ?
C50 C49 C48 122.7(3) . . ?
C50 C49 H49 118.7 . . ?
C49 C50 C51 117.0(3) . . ?
C49 C50 C76 121.7(3) . . ?
C51 C50 C76 121.2(4) . . ?
C50 C51 H51 118.7 . . ?
C52 C51 C50 122.6(3) . . ?
C52 C51 H51 118.7 . . ?
C51 C52 C53 119.6(3) . . ?
C51 C52 C54 119.6(3) . . ?
C53 C52 C54 120.6(3) . . ?
O5 C53 C48 121.1(3) . . ?
O5 C53 C52 120.3(3) . . ?
C48 C53 C52 118.5(3) . . ?
C52 C54 H54A 110.0 . . ?
C52 C54 H54B 110.0 . . ?
C52 C54 C55 108.4(2) . . ?
H54A C54 H54B 108.4 . . ?
C55 C54 H54A 110.0 . . ?
C55 C54 H54B 110.0 . . ?
C56 C55 C54 119.1(3) . . ?
C56 C55 C60 119.7(3) . . ?
C60 C55 C54 121.0(3) . . ?
C55 C56 H56 118.6 . . ?
C57 C56 C55 122.7(3) . . ?
C57 C56 H56 118.6 . . ?
C56 C57 C58 116.3(3) . . ?
C56 C57 C83 124.4(3) . . ?
C58 C57 C83 119.2(3) . . ?
C57 C58 H58 118.6 . . ?
C59 C58 C57 122.9(3) . . ?
C59 C58 H58 118.6 . . ?
C58 C59 C60 119.8(3) . . ?
C58 C59 C61 118.0(3) . . ?
C60 C59 C61 122.1(3) . . ?
O6 C60 C55 120.4(2) . . ?
O6 C60 C59 121.0(3) . . ?
C55 C60 C59 118.5(3) . . ?
C59 C61 H61A 109.6 . . ?
C59 C61 H61B 109.6 . . ?
C59 C61 C62 110.3(3) . . ?
H61A C61 H61B 108.1 . . ?
C62 C61 H61A 109.6 . . ?
C62 C61 H61B 109.6 . . ?
C63 C62 C61 119.8(3) . . ?
C67 C62 C61 121.1(2) . . ?
C67 C62 C63 119.1(3) . . ?
C62 C63 H63 119.1 . . ?
C64 C63 C62 121.9(3) . . ?
C64 C63 H63 119.1 . . ?
C63 C64 C65 118.1(3) . . ?
C63 C64 C87 120.5(4) . . ?
C65 C64 C87 121.3(4) . . ?
C64 C65 H65 119.1 . . ?
C64 C65 C66 121.9(3) . . ?
C66 C65 H65 119.1 . . ?
C65 C66 C68 119.8(3) . . ?
C67 C66 C65 118.9(3) . . ?
C67 C66 C68 121.2(2) . . ?
O7 C67 C62 120.7(3) . . ?
O7 C67 C66 119.2(3) . . ?
C62 C67 C66 120.1(3) . . ?
C66 C68 H68A 109.6 . . ?
C66 C68 H68B 109.6 . . ?
H68A C68 H68B 108.1 . . ?
C69 C68 C66 110.4(3) . . ?
C69 C68 H68A 109.6 . . ?
C69 C68 H68B 109.6 . . ?
C70 C69 C68 120.1(3) . . ?
C70 C69 C74 117.9(4) . . ?
C74 C69 C68 121.8(3) . . ?
C69 C70 H70 118.3 . . ?
C71 C70 C69 123.4(4) . . ?
C71 C70 H70 118.3 . . ?
C70 C71 C94 124.0(4) . . ?
C70 C71 C94A 105.9(7) . . ?
C72 C71 C70 117.0(3) . . ?
C72 C71 C94 118.8(4) . . ?
C72 C71 C94A 133.7(7) . . ?
C71 C72 H72 118.5 . . ?
C71 C72 C73 123.1(4) . . ?
C73 C72 H72 118.5 . . ?
C72 C73 C74 118.6(3) . . ?
C72 C73 C75 119.3(3) . . ?
C74 C73 C75 121.9(3) . . ?
O8 C74 C69 120.0(3) . . ?
O8 C74 C73 120.0(3) . . ?
C73 C74 C69 119.9(3) . . ?
C48 C75 H75A 109.7 . . ?
C48 C75 H75B 109.7 . . ?
C73 C75 C48 110.0(3) . . ?
C73 C75 H75A 109.7 . . ?
C73 C75 H75B 109.7 . . ?
H75A C75 H75B 108.2 . . ?
C50 C76 C78 107.9(4) . . ?
C50 C76 C80 106.2(4) . . ?
C50 C76 C77 105.4(4) . . ?
C50 C76 C81 108.7(4) . . ?
C80 C76 C78 103.6(5) . . ?
C82 C76 C50 115.8(4) . . ?
C82 C76 C78 111.5(6) . . ?
C82 C76 C80 111.0(6) . . ?
C79 C76 C50 115.9(5) . . ?
C79 C76 C77 109.1(5) . . ?
C79 C76 C81 116.5(6) . . ?
C81 C76 C77 99.5(6) . . ?
C57 C83 C85 108.9(3) . . ?
C84 C83 C57 111.8(3) . . ?
C84 C83 C85 107.6(4) . . ?
C84 C83 C86 110.2(4) . . ?
C86 C83 C57 109.7(3) . . ?
C86 C83 C85 108.5(4) . . ?
C83 C84 H84A 109.5 . . ?
C83 C84 H84B 109.5 . . ?
C83 C84 H84C 109.5 . . ?
H84A C84 H84B 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C83 C85 H85A 109.5 . . ?
C83 C85 H85B 109.5 . . ?
C83 C85 H85C 109.5 . . ?
H85A C85 H85B 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
C83 C86 H86A 109.5 . . ?
C83 C86 H86B 109.5 . . ?
C83 C86 H86C 109.5 . . ?
H86A C86 H86B 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C64 C87 C89 111.1(5) . . ?
C64 C87 C88 109.3(4) . . ?
C64 C87 C92 107.6(5) . . ?
C91 C87 C64 110.4(4) . . ?
C91 C87 C89 106.2(6) . . ?
C93 C87 C64 109.1(5) . . ?
C93 C87 C89 105.5(6) . . ?
C93 C87 C91 114.4(7) . . ?
C90 C87 C64 109.6(5) . . ?
C90 C87 C88 113.1(7) . . ?
C90 C87 C92 112.8(6) . . ?
C92 C87 C88 104.2(6) . . ?
O16 C110 N1 121.8(4) . . ?
O16 C110 H110 119.1 . . ?
N1 C110 H110 119.1 . . ?
N1 C111 H11A 109.5 . . ?
N1 C111 H11B 109.5 . . ?
N1 C111 H11C 109.5 . . ?
H11A C111 H11B 109.5 . . ?
H11A C111 H11C 109.5 . . ?
H11B C111 H11C 109.5 . . ?
N1 C112 H11D 109.5 . . ?
N1 C112 H11E 109.5 . . ?
N1 C112 H11F 109.5 . . ?
H11D C112 H11E 109.5 . . ?
H11D C112 H11F 109.5 . . ?
H11E C112 H11F 109.5 . . ?
O17 C113 N2 124.3(3) . . ?
O17 C113 H113 117.8 . . ?
N2 C113 H113 117.8 . . ?
N2 C114 H11G 109.5 . . ?
N2 C114 H11H 109.5 . . ?
N2 C114 H11I 109.5 . . ?
H11G C114 H11H 109.5 . . ?
H11G C114 H11I 109.5 . . ?
H11H C114 H11I 109.5 . . ?
N2 C115 H11J 109.5 . . ?
N2 C115 H11K 109.5 . . ?
N2 C115 H11L 109.5 . . ?
H11J C115 H11K 109.5 . . ?
H11J C115 H11L 109.5 . . ?
H11K C115 H11L 109.5 . . ?
O18 C116 N3 126.1(3) . . ?
O18 C116 H116 117.0 . . ?
N3 C116 H116 117.0 . . ?
N3 C117 H11M 109.5 . . ?
N3 C117 H11N 109.5 . . ?
N3 C117 H11O 109.5 . . ?
H11M C117 H11N 109.5 . . ?
H11M C117 H11O 109.5 . . ?
H11N C117 H11O 109.5 . . ?
N3 C118 H11P 109.5 . . ?
N3 C118 H11Q 109.5 . . ?
N3 C118 H11R 109.5 . . ?
H11P C118 H11Q 109.5 . . ?
H11P C118 H11R 109.5 . . ?
H11Q C118 H11R 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C33 C37 H37A 109.5 . . ?
C33 C37 H37B 109.5 . . ?
C33 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C33 C39 H39A 109.5 . . ?
C33 C39 H39B 109.5 . . ?
C33 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C76 C78 H78A 109.5 . . ?
C76 C78 H78B 109.5 . . ?
C76 C78 H78C 109.5 . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C76 C80 H80A 109.5 . . ?
C76 C80 H80B 109.5 . . ?
C76 C80 H80C 109.5 . . ?
H80A C80 H80B 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C76 C82 H82A 109.5 . . ?
C76 C82 H82B 109.5 . . ?
C76 C82 H82C 109.5 . . ?
H82A C82 H82B 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C87 C89 H89A 109.5 . . ?
C87 C89 H89B 109.5 . . ?
C87 C89 H89C 109.5 . . ?
H89A C89 H89B 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
C87 C91 H91A 109.5 . . ?
C87 C91 H91B 109.5 . . ?
C87 C91 H91C 109.5 . . ?
H91A C91 H91B 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
C87 C93 H93A 109.5 . . ?
C87 C93 H93B 109.5 . . ?
C87 C93 H93C 109.5 . . ?
H93A C93 H93B 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
C96 C94 C71 106.1(4) . . ?
C96 C94 C98 110.9(5) . . ?
C96 C94 C100 108.5(5) . . ?
C98 C94 C71 108.6(4) . . ?
C100 C94 C71 113.8(5) . . ?
C100 C94 C98 108.9(5) . . ?
C94 C96 H96A 109.5 . . ?
C94 C96 H96B 109.5 . . ?
C94 C96 H96C 109.5 . . ?
H96A C96 H96B 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
C94 C98 H98A 109.5 . . ?
C94 C98 H98B 109.5 . . ?
C94 C98 H98C 109.5 . . ?
H98A C98 H98B 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?
C94 C100 H10A 109.5 . . ?
C94 C100 H10B 109.5 . . ?
C94 C100 H10C 109.5 . . ?
H10A C100 H10B 109.5 . . ?
H10A C100 H10C 109.5 . . ?
H10B C100 H10C 109.5 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C33 C38 H38A 109.5 . . ?
C33 C38 H38B 109.5 . . ?
C33 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C76 C77 H77A 109.5 . . ?
C76 C77 H77B 109.5 . . ?
C76 C77 H77C 109.5 . . ?
H77A C77 H77B 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C76 C79 H79A 109.5 . . ?
C76 C79 H79B 109.5 . . ?
C76 C79 H79C 109.5 . . ?
H79A C79 H79B 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C76 C81 H81A 109.5 . . ?
C76 C81 H81B 109.5 . . ?
C76 C81 H81C 109.5 . . ?
H81A C81 H81B 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C87 C88 H88A 109.5 . . ?
C87 C88 H88B 109.5 . . ?
C87 C88 H88C 109.5 . . ?
H88A C88 H88B 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
C87 C90 H90A 109.5 . . ?
C87 C90 H90B 109.5 . . ?
C87 C90 H90C 109.5 . . ?
H90A C90 H90B 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
C87 C92 H92A 109.5 . . ?
C87 C92 H92B 109.5 . . ?
C87 C92 H92C 109.5 . . ?
H92A C92 H92B 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
C95 C94A C71 114.9(11) . . ?
C95 C94A C97 105.8(11) . . ?
C97 C94A C71 124.3(11) . . ?
C99 C94A C71 97.2(10) . . ?
C99 C94A C95 108.3(11) . . ?
C99 C94A C97 104.6(11) . . ?
C94A C95 H95A 109.5 . . ?
C94A C95 H95B 109.5 . . ?
C94A C95 H95C 109.5 . . ?
H95A C95 H95B 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
C94A C97 H97A 109.5 . . ?
C94A C97 H97B 109.5 . . ?
C94A C97 H97C 109.5 . . ?
H97A C97 H97B 109.5 . . ?
H97A C97 H97C 109.5 . . ?
H97B C97 H97C 109.5 . . ?
C94A C99 H99A 109.5 . . ?
C94A C99 H99B 109.5 . . ?
C94A C99 H99C 109.5 . . ?
H99A C99 H99B 109.5 . . ?
H99A C99 H99C 109.5 . . ?
H99B C99 H99C 109.5 . . ?
C122 O20 Mn5 125.2(3) . . ?
C122 N5 C123 122.2(5) . . ?
C122 N5 C124 118.4(5) . . ?
C123 N5 C124 119.2(5) . . ?
O20 C122 N5 125.5(5) . . ?
O20 C122 H122 117.2 . . ?
N5 C122 H122 117.2 . . ?
N5 C123 H12A 109.5 . . ?
N5 C123 H12B 109.5 . . ?
N5 C123 H12C 109.5 . . ?
H12A C123 H12B 109.5 . . ?
H12A C123 H12C 109.5 . . ?
H12B C123 H12C 109.5 . . ?
N5 C124 H12D 109.5 . . ?
N5 C124 H12E 109.5 . . ?
N5 C124 H12F 109.5 . . ?
H12D C124 H12E 109.5 . . ?
H12D C124 H12F 109.5 . . ?
H12E C124 H12F 109.5 . . ?
H12G C120 H12H 109.5 . . ?
H12G C120 H12I 109.5 . . ?
H12H C120 H12I 109.5 . . ?
C121 C120 H12G 109.5 . . ?
C121 C120 H12H 109.5 . . ?
C121 C120 H12I 109.5 . . ?
N4 C121 C120 174.7(10) . . ?
H12J C12A H12K 109.5 . . ?
H12J C12A H12L 109.5 . . ?
H12K C12A H12L 109.5 . . ?
C12B C12A H12J 109.5 . . ?
C12B C12A H12K 109.5 . . ?
C12B C12A H12L 109.5 . . ?
N4A C12B C12A 168(3) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn1 O1 1.973(2) . ?
Mn1 O2 1.882(2) . ?
Mn1 O3 1.935(2) . ?
Mn1 O4 1.967(2) . ?
Mn1 O9 2.216(2) . ?
Mn1 O18 2.271(3) . ?
Mn2 O4 2.191(2) . ?
Mn2 O9 1.931(2) . ?
Mn2 O10 1.914(2) . ?
Mn2 O11 2.036(3) . ?
Mn2 O12 1.888(2) . ?
Mn2 O13 2.366(3) . ?
Mn3 Cl1 2.462(2) . ?
Mn3 O1 2.199(2) . ?
Mn3 O9 2.209(3) . ?
Mn3 O10 2.232(3) . ?
Mn3 O15 2.261(2) . ?
Mn3 O17 2.163(2) . ?
Mn4 Mn2 3.124(2) 2_766 ?
Mn4 O10 2.242(2) . ?
Mn4 O12 2.314(3) 2_766 ?
Mn4 O13 1.924(2) 2_766 ?
Mn4 O13 1.931(2) . ?
Mn4 O14 1.894(2) . ?
Mn4 O15 1.968(2) . ?
Mn5 Cl1 2.555(2) . ?
Mn5 O14 2.102(3) . ?
Mn5 O15 2.222(3) . ?
Mn5 O16 2.153(3) . ?
Mn5 O19 2.259(3) . ?
Mn5 O20 2.148(3) . ?
Mn6 O5 1.939(2) . ?
Mn6 O6 1.932(2) . ?
Mn6 O7 1.930(2) . ?
Mn6 O8 1.948(2) . ?
Mn6 O13 2.144(2) . ?
O1 C6 1.365(3) . ?
O2 C13 1.345(3) . ?
O3 C20 1.356(4) . ?
O4 C27 1.368(3) . ?
O5 C53 1.354(3) . ?
O6 C60 1.367(3) . ?
O7 C67 1.373(3) . ?
O8 C74 1.368(3) . ?
O12 Mn4 2.314(3) 2_766 ?
O13 Mn4 1.924(2) 2_766 ?
O16 C110 1.207(5) . ?
O17 C113 1.247(4) . ?
O18 C116 1.233(4) . ?
N1 C110 1.341(6) . ?
N1 C111 1.447(5) . ?
N1 C112 1.440(5) . ?
N2 C113 1.328(4) . ?
N2 C114 1.457(4) . ?
N2 C115 1.443(5) . ?
N3 C116 1.320(4) . ?
N3 C117 1.454(5) . ?
N3 C118 1.431(5) . ?
C1 C2 1.390(4) . ?
C1 C6 1.411(4) . ?
C1 C28 1.515(5) . ?
C2 H2 0.9500 . ?
C2 C3 1.406(5) . ?
C3 C4 1.394(5) . ?
C3 C29 1.534(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.403(4) . ?
C5 C6 1.399(4) . ?
C5 C7 1.525(4) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.517(5) . ?
C8 C9 1.401(4) . ?
C8 C13 1.408(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.392(5) . ?
C10 C11 1.388(5) . ?
C10 C33 1.546(5) . ?
C11 H11 0.9500 . ?
C11 C12 1.384(4) . ?
C12 C13 1.405(4) . ?
C12 C14 1.525(4) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.526(5) . ?
C15 C16 1.400(4) . ?
C15 C20 1.405(4) . ?
C16 H16 0.9500 . ?
C16 C17 1.379(5) . ?
C17 C18 1.390(5) . ?
C17 C40 1.534(5) . ?
C18 H18 0.9500 . ?
C18 C19 1.395(4) . ?
C19 C20 1.404(5) . ?
C19 C21 1.521(4) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.521(4) . ?
C22 C23 1.402(4) . ?
C22 C27 1.396(4) . ?
C23 H23 0.9500 . ?
C23 C24 1.393(5) . ?
C24 C25 1.383(5) . ?
C24 C44 1.549(5) . ?
C25 H25 0.9500 . ?
C25 C26 1.403(4) . ?
C26 C27 1.415(4) . ?
C26 C28 1.520(5) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.539(5) . ?
C29 C31 1.540(5) . ?
C29 C32 1.533(5) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C35 1.470(8) . ?
C33 C37 1.574(9) . ?
C33 C39 1.619(9) . ?
C33 C34 1.531(9) . ?
C33 C36 1.608(9) . ?
C33 C38 1.485(8) . ?
C40 C41 1.549(5) . ?
C40 C42 1.511(5) . ?
C40 C43 1.541(6) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 C45 1.547(7) . ?
C44 C46 1.487(6) . ?
C44 C47 1.518(7) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 C49 1.394(5) . ?
C48 C53 1.406(4) . ?
C48 C75 1.524(5) . ?
C49 H49 0.9500 . ?
C49 C50 1.386(5) . ?
C50 C51 1.391(5) . ?
C50 C76 1.545(5) . ?
C51 H51 0.9500 . ?
C51 C52 1.385(4) . ?
C52 C53 1.416(4) . ?
C52 C54 1.518(4) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C54 C55 1.518(4) . ?
C55 C56 1.398(4) . ?
C55 C60 1.399(4) . ?
C56 H56 0.9500 . ?
C56 C57 1.396(4) . ?
C57 C58 1.396(5) . ?
C57 C83 1.533(5) . ?
C58 H58 0.9500 . ?
C58 C59 1.387(4) . ?
C59 C60 1.415(4) . ?
C59 C61 1.502(4) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C61 C62 1.511(5) . ?
C62 C63 1.406(4) . ?
C62 C67 1.395(5) . ?
C63 H63 0.9500 . ?
C63 C64 1.382(5) . ?
C64 C65 1.388(6) . ?
C64 C87 1.558(5) . ?
C65 H65 0.9500 . ?
C65 C66 1.402(4) . ?
C66 C67 1.401(5) . ?
C66 C68 1.524(5) . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C68 C69 1.501(5) . ?
C69 C70 1.396(5) . ?
C69 C74 1.411(5) . ?
C70 H70 0.9500 . ?
C70 C71 1.385(6) . ?
C71 C72 1.372(6) . ?
C71 C94 1.556(6) . ?
C71 C94A 1.590(13) . ?
C72 H72 0.9500 . ?
C72 C73 1.398(4) . ?
C73 C74 1.403(5) . ?
C73 C75 1.519(5) . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C76 C78 1.634(9) . ?
C76 C80 1.599(9) . ?
C76 C82 1.475(9) . ?
C76 C77 1.627(9) . ?
C76 C79 1.428(8) . ?
C76 C81 1.556(9) . ?
C83 C84 1.519(6) . ?
C83 C85 1.551(7) . ?
C83 C86 1.520(6) . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C85 H85A 0.9800 . ?
C85 H85B 0.9800 . ?
C85 H85C 0.9800 . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C87 C89 1.614(10) . ?
C87 C91 1.538(10) . ?
C87 C93 1.493(10) . ?
C87 C88 1.572(10) . ?
C87 C90 1.483(10) . ?
C87 C92 1.569(10) . ?
C110 H110 0.9500 . ?
C111 H11A 0.9800 . ?
C111 H11B 0.9800 . ?
C111 H11C 0.9800 . ?
C112 H11D 0.9800 . ?
C112 H11E 0.9800 . ?
C112 H11F 0.9800 . ?
C113 H113 0.9500 . ?
C114 H11G 0.9800 . ?
C114 H11H 0.9800 . ?
C114 H11I 0.9800 . ?
C115 H11J 0.9800 . ?
C115 H11K 0.9800 . ?
C115 H11L 0.9800 . ?
C116 H116 0.9500 . ?
C117 H11M 0.9800 . ?
C117 H11N 0.9800 . ?
C117 H11O 0.9800 . ?
C118 H11P 0.9800 . ?
C118 H11Q 0.9800 . ?
C118 H11R 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C89 H89A 0.9800 . ?
C89 H89B 0.9800 . ?
C89 H89C 0.9800 . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C91 H91C 0.9800 . ?
C93 H93A 0.9800 . ?
C93 H93B 0.9800 . ?
C93 H93C 0.9800 . ?
C94 C96 1.532(8) . ?
C94 C98 1.555(8) . ?
C94 C100 1.535(8) . ?
C96 H96A 0.9800 . ?
C96 H96B 0.9800 . ?
C96 H96C 0.9800 . ?
C98 H98A 0.9800 . ?
C98 H98B 0.9800 . ?
C98 H98C 0.9800 . ?
C100 H10A 0.9800 . ?
C100 H10B 0.9800 . ?
C100 H10C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C90 H90C 0.9800 . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
C94A C95 1.568(15) . ?
C94A C97 1.588(15) . ?
C94A C99 1.544(15) . ?
C95 H95A 0.9800 . ?
C95 H95B 0.9800 . ?
C95 H95C 0.9800 . ?
C97 H97A 0.9800 . ?
C97 H97B 0.9800 . ?
C97 H97C 0.9800 . ?
C99 H99A 0.9800 . ?
C99 H99B 0.9800 . ?
C99 H99C 0.9800 . ?
O20 C122 1.201(6) . ?
N5 C122 1.333(6) . ?
N5 C123 1.443(8) . ?
N5 C124 1.506(8) . ?
C122 H122 0.9500 . ?
C123 H12A 0.9800 . ?
C123 H12B 0.9800 . ?
C123 H12C 0.9800 . ?
C124 H12D 0.9800 . ?
C124 H12E 0.9800 . ?
C124 H12F 0.9800 . ?
N4 C121 1.155(7) . ?
C120 H12G 0.9800 . ?
C120 H12H 0.9800 . ?
C120 H12I 0.9800 . ?
C120 C121 1.413(8) . ?
N4A C12B 1.170(15) . ?
C12A H12J 0.9800 . ?
C12A H12K 0.9800 . ?
C12A H12L 0.9800 . ?
C12A C12B 1.532(15) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Mn1 O1 C6 C1 -90.6(3) . . . . ?
Mn1 O1 C6 C5 86.2(3) . . . . ?
Mn1 O2 C13 C8 -91.1(3) . . . . ?
Mn1 O2 C13 C12 90.9(3) . . . . ?
Mn1 O3 C20 C15 -88.6(3) . . . . ?
Mn1 O3 C20 C19 91.0(3) . . . . ?
Mn1 O4 C27 C22 -89.7(3) . . . . ?
Mn1 O4 C27 C26 88.1(3) . . . . ?
Mn1 O18 C116 N3 170.2(2) . . . . ?
Mn2 Mn4 O14 Mn5 -123.03(9) 2_766 . . . ?
Mn2 O4 C27 C22 89.4(3) . . . . ?
Mn2 O4 C27 C26 -92.9(3) . . . . ?
Mn3 O1 C6 C1 79.5(4) . . . . ?
Mn3 O1 C6 C5 -103.7(3) . . . . ?
Mn3 O17 C113 N2 -158.0(2) . . . . ?
Mn5 O16 C110 N1 -166.1(3) . . . . ?
Mn5 O20 C122 N5 -168.4(4) . . . . ?
Mn6 O5 C53 C48 -92.6(3) . . . . ?
Mn6 O5 C53 C52 91.5(3) . . . . ?
Mn6 O6 C60 C55 -91.5(3) . . . . ?
Mn6 O6 C60 C59 91.3(3) . . . . ?
Mn6 O7 C67 C62 -91.3(3) . . . . ?
Mn6 O7 C67 C66 91.5(3) . . . . ?
Mn6 O8 C74 C69 -90.9(3) . . . . ?
Mn6 O8 C74 C73 92.3(3) . . . . ?
O1 Mn1 O2 C13 94.7(2) . . . . ?
O3 Mn1 O2 C13 -92.3(2) . . . . ?
O4 Mn2 O12 Mn4 179.61(6) . . . 2_766 ?
O9 Mn1 O2 C13 174.5(2) . . . . ?
O10 Mn2 O12 Mn4 84.45(8) . . . 2_766 ?
O10 Mn4 O14 Mn5 90.43(11) . . . . ?
O11 Mn2 O12 Mn4 -89.54(9) . . . 2_766 ?
O12 Mn4 O14 Mn5 -86.08(11) 2_766 . . . ?
O13 Mn2 O12 Mn4 2.41(6) . . . 2_766 ?
O13 Mn4 O14 Mn5 -172.04(8) 2_766 . . . ?
O15 Mn4 O14 Mn5 8.48(8) . . . . ?
O18 Mn1 O2 C13 2.0(2) . . . . ?
C1 C2 C3 C4 -0.1(5) . . . . ?
C1 C2 C3 C29 178.9(3) . . . . ?
C2 C1 C6 O1 178.1(3) . . . . ?
C2 C1 C6 C5 1.3(4) . . . . ?
C2 C1 C28 C26 -81.4(3) . . . . ?
C2 C3 C4 C5 1.4(5) . . . . ?
C2 C3 C29 C30 58.8(4) . . . . ?
C2 C3 C29 C31 -60.0(4) . . . . ?
C2 C3 C29 C32 179.9(3) . . . . ?
C3 C4 C5 C6 -1.3(5) . . . . ?
C3 C4 C5 C7 179.9(3) . . . . ?
C4 C3 C29 C30 -122.3(4) . . . . ?
C4 C3 C29 C31 118.9(4) . . . . ?
C4 C3 C29 C32 -1.2(5) . . . . ?
C4 C5 C6 O1 -176.9(3) . . . . ?
C4 C5 C6 C1 -0.1(4) . . . . ?
C4 C5 C7 C8 82.4(3) . . . . ?
C5 C7 C8 C9 -95.3(3) . . . . ?
C5 C7 C8 C13 83.9(3) . . . . ?
C6 C1 C2 C3 -1.2(5) . . . . ?
C6 C1 C28 C26 95.1(3) . . . . ?
C6 C5 C7 C8 -96.4(3) . . . . ?
C7 C5 C6 O1 1.9(4) . . . . ?
C7 C5 C6 C1 178.7(3) . . . . ?
C7 C8 C9 C10 176.3(3) . . . . ?
C7 C8 C13 O2 7.1(4) . . . . ?
C7 C8 C13 C12 -174.9(3) . . . . ?
C8 C9 C10 C11 0.9(5) . . . . ?
C8 C9 C10 C33 180.0(3) . . . . ?
C9 C8 C13 O2 -173.6(3) . . . . ?
C9 C8 C13 C12 4.4(4) . . . . ?
C9 C10 C11 C12 -0.4(5) . . . . ?
C9 C10 C33 C35 54.9(6) . . . . ?
C9 C10 C33 C37 -67.1(5) . . . . ?
C9 C10 C33 C39 179.1(4) . . . . ?
C9 C10 C33 C34 115.6(5) . . . . ?
C9 C10 C33 C36 0.5(6) . . . . ?
C9 C10 C33 C38 -121.3(5) . . . . ?
C10 C11 C12 C13 1.8(5) . . . . ?
C10 C11 C12 C14 -175.8(3) . . . . ?
C11 C10 C33 C35 -126.1(5) . . . . ?
C11 C10 C33 C37 111.9(5) . . . . ?
C11 C10 C33 C39 -1.9(6) . . . . ?
C11 C10 C33 C34 -65.3(5) . . . . ?
C11 C10 C33 C36 179.6(4) . . . . ?
C11 C10 C33 C38 57.7(6) . . . . ?
C11 C12 C13 O2 174.1(3) . . . . ?
C11 C12 C13 C8 -3.9(4) . . . . ?
C11 C12 C14 C15 92.4(3) . . . . ?
C12 C14 C15 C16 -83.4(3) . . . . ?
C12 C14 C15 C20 94.6(3) . . . . ?
C13 C8 C9 C10 -3.0(5) . . . . ?
C13 C12 C14 C15 -85.3(3) . . . . ?
C14 C12 C13 O2 -8.1(4) . . . . ?
C14 C12 C13 C8 173.9(3) . . . . ?
C14 C15 C16 C17 178.7(3) . . . . ?
C14 C15 C20 O3 2.6(4) . . . . ?
C14 C15 C20 C19 -177.0(3) . . . . ?
C15 C16 C17 C18 -1.5(5) . . . . ?
C15 C16 C17 C40 177.0(3) . . . . ?
C16 C15 C20 O3 -179.3(2) . . . . ?
C16 C15 C20 C19 1.1(4) . . . . ?
C16 C17 C18 C19 0.7(5) . . . . ?
C16 C17 C40 C41 57.3(4) . . . . ?
C16 C17 C40 C42 -62.2(4) . . . . ?
C16 C17 C40 C43 174.5(3) . . . . ?
C17 C18 C19 C20 0.8(5) . . . . ?
C17 C18 C19 C21 -178.7(3) . . . . ?
C18 C17 C40 C41 -124.4(4) . . . . ?
C18 C17 C40 C42 116.2(4) . . . . ?
C18 C17 C40 C43 -7.1(5) . . . . ?
C18 C19 C20 O3 178.7(3) . . . . ?
C18 C19 C20 C15 -1.7(4) . . . . ?
C18 C19 C21 C22 88.2(4) . . . . ?
C19 C21 C22 C23 -90.6(4) . . . . ?
C19 C21 C22 C27 85.7(4) . . . . ?
C20 C15 C16 C17 0.6(4) . . . . ?
C20 C19 C21 C22 -91.3(3) . . . . ?
C21 C19 C20 O3 -1.8(4) . . . . ?
C21 C19 C20 C15 177.8(3) . . . . ?
C21 C22 C23 C24 174.4(3) . . . . ?
C21 C22 C27 O4 4.6(4) . . . . ?
C21 C22 C27 C26 -173.1(3) . . . . ?
C22 C23 C24 C25 -0.1(5) . . . . ?
C22 C23 C24 C44 177.1(3) . . . . ?
C23 C22 C27 O4 -179.0(3) . . . . ?
C23 C22 C27 C26 3.3(4) . . . . ?
C23 C24 C25 C26 1.0(5) . . . . ?
C23 C24 C44 C45 26.1(5) . . . . ?
C23 C24 C44 C46 -93.2(5) . . . . ?
C23 C24 C44 C47 142.7(5) . . . . ?
C24 C25 C26 C27 0.3(5) . . . . ?
C24 C25 C26 C28 -175.8(3) . . . . ?
C25 C24 C44 C45 -156.8(4) . . . . ?
C25 C24 C44 C46 83.9(5) . . . . ?
C25 C24 C44 C47 -40.2(6) . . . . ?
C25 C26 C27 O4 179.8(3) . . . . ?
C25 C26 C27 C22 -2.5(4) . . . . ?
C25 C26 C28 C1 87.0(3) . . . . ?
C27 C22 C23 C24 -2.0(5) . . . . ?
C27 C26 C28 C1 -88.9(3) . . . . ?
C28 C1 C2 C3 175.3(3) . . . . ?
C28 C1 C6 O1 1.7(4) . . . . ?
C28 C1 C6 C5 -175.2(3) . . . . ?
C28 C26 C27 O4 -4.1(4) . . . . ?
C28 C26 C27 C22 173.6(3) . . . . ?
C29 C3 C4 C5 -177.5(3) . . . . ?
C33 C10 C11 C12 -179.4(3) . . . . ?
C40 C17 C18 C19 -177.7(3) . . . . ?
C44 C24 C25 C26 -176.2(3) . . . . ?
C48 C49 C50 C51 2.9(5) . . . . ?
C48 C49 C50 C76 -177.0(3) . . . . ?
C49 C48 C53 O5 -179.4(3) . . . . ?
C49 C48 C53 C52 -3.4(4) . . . . ?
C49 C48 C75 C73 -86.3(4) . . . . ?
C49 C50 C51 C52 -2.5(5) . . . . ?
C49 C50 C76 C78 51.7(6) . . . . ?
C49 C50 C76 C80 -58.9(6) . . . . ?
C49 C50 C76 C82 177.4(5) . . . . ?
C49 C50 C76 C77 129.6(5) . . . . ?
C49 C50 C76 C79 8.9(7) . . . . ?
C49 C50 C76 C81 -124.5(5) . . . . ?
C50 C51 C52 C53 -0.9(5) . . . . ?
C50 C51 C52 C54 -175.8(3) . . . . ?
C51 C50 C76 C78 -128.2(5) . . . . ?
C51 C50 C76 C80 121.2(5) . . . . ?
C51 C50 C76 C82 -2.5(7) . . . . ?
C51 C50 C76 C77 -50.3(6) . . . . ?
C51 C50 C76 C79 -171.0(5) . . . . ?
C51 C50 C76 C81 55.6(6) . . . . ?
C51 C52 C53 O5 179.8(2) . . . . ?
C51 C52 C53 C48 3.9(4) . . . . ?
C51 C52 C54 C55 83.8(3) . . . . ?
C52 C54 C55 C56 -84.5(3) . . . . ?
C52 C54 C55 C60 90.7(3) . . . . ?
C53 C48 C49 C50 0.0(5) . . . . ?
C53 C48 C75 C73 89.9(3) . . . . ?
C53 C52 C54 C55 -91.0(3) . . . . ?
C54 C52 C53 O5 -5.3(4) . . . . ?
C54 C52 C53 C48 178.7(3) . . . . ?
C54 C55 C56 C57 176.3(3) . . . . ?
C54 C55 C60 O6 5.6(4) . . . . ?
C54 C55 C60 C59 -177.2(3) . . . . ?
C55 C56 C57 C58 0.3(5) . . . . ?
C55 C56 C57 C83 179.8(3) . . . . ?
C56 C55 C60 O6 -179.2(3) . . . . ?
C56 C55 C60 C59 -2.0(4) . . . . ?
C56 C57 C58 C59 -0.6(5) . . . . ?
C56 C57 C83 C84 -0.6(5) . . . . ?
C56 C57 C83 C85 -119.4(4) . . . . ?
C56 C57 C83 C86 122.1(4) . . . . ?
C57 C58 C59 C60 -0.4(5) . . . . ?
C57 C58 C59 C61 -175.6(3) . . . . ?
C58 C57 C83 C84 179.0(4) . . . . ?
C58 C57 C83 C85 60.2(5) . . . . ?
C58 C57 C83 C86 -58.4(5) . . . . ?
C58 C59 C60 O6 178.9(3) . . . . ?
C58 C59 C60 C55 1.7(4) . . . . ?
C58 C59 C61 C62 86.4(3) . . . . ?
C59 C61 C62 C63 -89.0(3) . . . . ?
C59 C61 C62 C67 89.1(3) . . . . ?
C60 C55 C56 C57 1.0(5) . . . . ?
C60 C59 C61 C62 -88.7(3) . . . . ?
C61 C59 C60 O6 -6.0(4) . . . . ?
C61 C59 C60 C55 176.7(3) . . . . ?
C61 C62 C63 C64 179.3(3) . . . . ?
C61 C62 C67 O7 3.4(4) . . . . ?
C61 C62 C67 C66 -179.5(3) . . . . ?
C62 C63 C64 C65 -0.6(5) . . . . ?
C62 C63 C64 C87 179.7(4) . . . . ?
C63 C62 C67 O7 -178.5(3) . . . . ?
C63 C62 C67 C66 -1.4(5) . . . . ?
C63 C64 C65 C66 0.1(6) . . . . ?
C63 C64 C87 C89 -14.5(7) . . . . ?
C63 C64 C87 C91 -132.1(6) . . . . ?
C63 C64 C87 C93 101.4(7) . . . . ?
C63 C64 C87 C88 31.5(7) . . . . ?
C63 C64 C87 C90 -93.0(7) . . . . ?
C63 C64 C87 C92 144.1(6) . . . . ?
C64 C65 C66 C67 -0.3(5) . . . . ?
C64 C65 C66 C68 -177.5(3) . . . . ?
C65 C64 C87 C89 165.8(5) . . . . ?
C65 C64 C87 C91 48.2(8) . . . . ?
C65 C64 C87 C93 -78.4(7) . . . . ?
C65 C64 C87 C88 -148.3(6) . . . . ?
C65 C64 C87 C90 87.3(7) . . . . ?
C65 C64 C87 C92 -35.7(7) . . . . ?
C65 C66 C67 O7 178.1(3) . . . . ?
C65 C66 C67 C62 0.9(5) . . . . ?
C65 C66 C68 C69 86.7(4) . . . . ?
C66 C68 C69 C70 -85.1(4) . . . . ?
C66 C68 C69 C74 89.4(4) . . . . ?
C67 C62 C63 C64 1.2(5) . . . . ?
C67 C66 C68 C69 -90.4(4) . . . . ?
C68 C66 C67 O7 -4.8(4) . . . . ?
C68 C66 C67 C62 178.1(3) . . . . ?
C68 C69 C70 C71 174.9(4) . . . . ?
C68 C69 C74 O8 7.5(5) . . . . ?
C68 C69 C74 C73 -175.8(3) . . . . ?
C69 C70 C71 C72 0.1(7) . . . . ?
C69 C70 C71 C94 175.6(4) . . . . ?
C69 C70 C71 C94A -162.0(7) . . . . ?
C70 C69 C74 O8 -177.9(3) . . . . ?
C70 C69 C74 C73 -1.2(5) . . . . ?
C70 C71 C72 C73 0.8(7) . . . . ?
C70 C71 C94 C96 49.3(7) . . . . ?
C70 C71 C94 C98 -70.0(6) . . . . ?
C70 C71 C94 C100 168.5(5) . . . . ?
C70 C71 C94A C95 115.5(11) . . . . ?
C70 C71 C94A C97 -17.3(14) . . . . ?
C70 C71 C94A C99 -130.5(9) . . . . ?
C71 C72 C73 C74 -1.8(6) . . . . ?
C71 C72 C73 C75 -176.8(4) . . . . ?
C72 C71 C94 C96 -135.2(5) . . . . ?
C72 C71 C94 C98 105.5(6) . . . . ?
C72 C71 C94 C100 -16.0(7) . . . . ?
C72 C71 C94A C95 -42.2(15) . . . . ?
C72 C71 C94A C97 -175.0(10) . . . . ?
C72 C71 C94A C99 71.8(13) . . . . ?
C72 C73 C74 O8 178.6(3) . . . . ?
C72 C73 C74 C69 1.9(5) . . . . ?
C72 C73 C75 C48 86.8(4) . . . . ?
C74 C69 C70 C71 0.2(6) . . . . ?
C74 C73 C75 C48 -88.0(4) . . . . ?
C75 C48 C49 C50 176.4(3) . . . . ?
C75 C48 C53 O5 4.3(4) . . . . ?
C75 C48 C53 C52 -179.7(3) . . . . ?
C75 C73 C74 O8 -6.4(5) . . . . ?
C75 C73 C74 C69 176.8(3) . . . . ?
C76 C50 C51 C52 177.5(3) . . . . ?
C83 C57 C58 C59 179.8(3) . . . . ?
C87 C64 C65 C66 179.8(4) . . . . ?
C111 N1 C110 O16 -178.0(4) . . . . ?
C112 N1 C110 O16 2.9(6) . . . . ?
C114 N2 C113 O17 177.2(3) . . . . ?
C115 N2 C113 O17 2.9(5) . . . . ?
C117 N3 C116 O18 -176.6(3) . . . . ?
C118 N3 C116 O18 0.2(6) . . . . ?
C94 C71 C72 C73 -175.0(4) . . . . ?
C94A C71 C72 C73 156.6(9) . . . . ?
C123 N5 C122 O20 -178.5(5) . . . . ?
C124 N5 C122 O20 5.3(8) . . . . ?
