#------------------------------------------------------------------------------
#$Date: 2021-05-05 11:41:12 +0300 (Wed, 05 May 2021) $
#$Revision: 264903 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/69/7706920.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_7706920
loop_
_publ_author_name
'Weller, Ruth'
'Müller, Igor'
'Duhayon, Carine'
'Sabo-Etienne, Sylviane'
'Bontemps, Sébastien'
'Werncke, C. Gunnar'
_publ_section_title
;
 Quasilinear 3d-metal(i) complexes
 [KM(N(Dipp)SiR₃)₂] (M = Cr-Co) - structural
 diversity, solution state behaviour and reactivity.
;
_journal_issue                   14
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4890
_journal_page_last               4903
_journal_paper_doi               10.1039/d1dt00121c
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety         'C78 H70 K2 Mn2 O2'
_chemical_formula_sum            'C78 H70 K2 Mn2 O2'
_chemical_formula_weight         1227.42
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2021-02-10
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-02-24 deposited with the CCDC.	2021-03-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.540(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.6490(9)
_cell_length_b                   18.4355(9)
_cell_length_c                   19.6687(11)
_cell_measurement_reflns_used    7993
_cell_measurement_temperature    100
_cell_measurement_theta_max      24.745
_cell_measurement_theta_min      2.31
_cell_volume                     6387.4(6)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0750
_diffrn_reflns_av_unetI/netI     0.0891
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            37162
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.101
_diffrn_reflns_theta_max         25.101
_diffrn_reflns_theta_min         2.209
_exptl_absorpt_coefficient_mu    0.573
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5598
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1619 before and 0.0563 after correction. The Ratio of minimum to maximum transmission is 0.7512. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            'dark red'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.276
_exptl_crystal_description       needle
_exptl_crystal_F_000             2568
_exptl_crystal_size_max          0.729
_exptl_crystal_size_mid          0.113
_exptl_crystal_size_min          0.103
_refine_diff_density_max         0.697
_refine_diff_density_min         -0.767
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     879
_refine_ls_number_reflns         11297
_refine_ls_number_restraints     1548
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.1366
_refine_ls_R_factor_gt           0.0829
_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)+(0.0749P)²+21.3788P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1868
_refine_ls_wR_factor_ref         0.2107
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7145
_reflns_number_total             11297
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt00121c2.cif
_cod_data_source_block           13_k2_mn2_phccph_trimer
_cod_depositor_comments
'Adding full bibliography for 7706910--7706927.cif.'
_cod_database_code               7706920
_shelx_shelxl_version_number     2016/6
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.943
_shelx_estimated_absorpt_t_min   0.680
_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. Restrained distances
 C63-C77 \\sim C63-C71
 with sigma of 0.02
 C78-C79 \\sim C76-C75
 with sigma of 0.02
 C78-C77 \\sim C76-C71
 with sigma of 0.02
 C79-C80 \\sim C75-C74
 with sigma of 0.02
 C80-C81 \\sim C74-C73
 with sigma of 0.02
 C81-C82 \\sim C73-C72
 with sigma of 0.02
 C82-C77 \\sim C72-C71
 with sigma of 0.02
 C63-C78 \\sim C63-C76
 with sigma of 0.04
 C63-C82 \\sim C63-C72
 with sigma of 0.04
 C78-C80 \\sim C76-C74
 with sigma of 0.04
 C78-C82 \\sim C76-C72
 with sigma of 0.04
 C79-C81 \\sim C75-C73
 with sigma of 0.04
 C79-C77 \\sim C75-C71
 with sigma of 0.04
 C80-C82 \\sim C74-C72
 with sigma of 0.04
 C81-C77 \\sim C73-C71
 with sigma of 0.04
 C43-C57 \\sim C43-C51
 with sigma of 0.02
 C60-C59 \\sim C54-C53
 with sigma of 0.02
 C60-C61 \\sim C54-C55
 with sigma of 0.02
 C59-C58 \\sim C53-C52
 with sigma of 0.02
 C58-C57 \\sim C52-C51
 with sigma of 0.02
 C57-C62 \\sim C51-C56
 with sigma of 0.02
 C62-C61 \\sim C56-C55
 with sigma of 0.02
 C43-C58 \\sim C43-C52
 with sigma of 0.04
 C43-C62 \\sim C43-C56
 with sigma of 0.04
 C60-C58 \\sim C54-C52
 with sigma of 0.04
 C60-C62 \\sim C54-C56
 with sigma of 0.04
 C59-C57 \\sim C53-C51
 with sigma of 0.04
 C59-C61 \\sim C53-C55
 with sigma of 0.04
 C58-C62 \\sim C52-C56
 with sigma of 0.04
 C57-C61 \\sim C51-C55
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
O2: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
Uanis(C3AA) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C55) \\sim Ueq, Uanis(C51) \\sim Ueq, Uanis(C56) \\sim Ueq, Uanis(C54)
\\sim Ueq, Uanis(C53) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(C78) = Uanis(C81)
Uanis(C8AA) = Uanis(C0BA)
Uanis(C9AA) = Uanis(C7AA)
Uanis(C5BA) = Uanis(C8AA) = Uanis(C0BA)
Uanis(C4BA) = Uanis(C3BA) = Uanis(C0AA) = Uanis(C2BA)
Uanis(C6AA) = Uanis(C2AA) = Uanis(C1AA) = Uanis(C5AA)
4. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 O2
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Fixed Sof: C60(0.5) H60(0.5) C59(0.5) H59(0.5) C58(0.5) H58(0.5) C57(0.5)
 C62(0.5) H62(0.5) C61(0.5) H61(0.5) C78(0.5) H78(0.5) C79(0.5) H79(0.5)
 C80(0.5) H80(0.5) C81(0.5) H81(0.5) C82(0.5) H82(0.5) C77(0.5) C51(0.5)
 C52(0.5) H52(0.5) C53(0.5) H53(0.5) C54(0.5) H54(0.5) C55(0.5) H55(0.5)
 C56(0.5) H56(0.5) C71(0.5) C72(0.5) H72(0.5) C73(0.5) H73(0.5) C74(0.5)
 H74(0.5) C75(0.5) H75(0.5) C76(0.5) H76(0.5) O1(0.5) O4(0.5) O6(0.5) C1AA(0.5)
 H1AA(0.5) H1AB(0.5) C2AA(0.5) H2AA(0.5) H2AB(0.5) C5AA(0.5) H5AA(0.5)
 H5AB(0.5) H5AC(0.5) C6AA(0.5) H6AA(0.5) H6AB(0.5) H6AC(0.5) C3AA(0.5)
 H3AA(0.5) H3AB(0.5) H3AC(0.5) C7AA(0.5) H7AA(0.5) H7AB(0.5) C8AA(0.5)
 H8AA(0.5) H8AB(0.5) C9AA(0.5) H9AA(0.5) H9AB(0.5) C0BA(0.5) H0BA(0.5)
 H0BB(0.5) O2(0.5) C0AA(0.5) H0AA(0.5) H0AB(0.5) C2BA(0.5) H2BA(0.5) H2BB(0.5)
 H2BC(0.5) C3BA(0.5) H3BA(0.5) H3BB(0.5) C4BA(0.5) H4BA(0.5) H4BB(0.5)
 H4BC(0.5) C4AA(0.5) H4AA(0.5) H4AB(0.5) H4AC(0.5) C5BA(0.5) H5BA(0.5)
 H5BB(0.5) H5BC(0.5) C1BA(0.5) H1BA(0.5) H1BB(0.5) H1BC(0.5)
6.a Secondary CH2 refined with riding coordinates:
 C1AA(H1AA,H1AB), C2AA(H2AA,H2AB), C7AA(H7AA,H7AB), C8AA(H8AA,H8AB), C9AA(H9AA,
 H9AB), C0BA(H0BA,H0BB), C0AA(H0AA,H0AB), C3BA(H3BA,H3BB)
6.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C10(H10), C11(H11), C12(H12),
 C13(H13), C14(H14), C17(H17), C18(H18), C19(H19), C20(H20), C21(H21), C25(H25),
  C26(H26), C27(H27), C28(H28), C29(H29), C32(H32), C33(H33), C34(H34),
 C35(H35), C36(H36), C38(H38), C39(H39), C40(H40), C41(H41), C42(H42), C46(H46),
  C47(H47), C48(H48), C49(H49), C50(H50), C66(H66), C67(H67), C68(H68),
 C69(H69), C70(H70), C60(H60), C59(H59), C58(H58), C62(H62), C61(H61), C78(H78),
  C79(H79), C80(H80), C81(H81), C82(H82), C52(H52), C53(H53), C54(H54),
 C55(H55), C56(H56), C72(H72), C73(H73), C74(H74), C75(H75), C76(H76)
6.c Fitted hexagon refined as free rotating group:
 C60(C59,C58,C57,C62,C61), C78(C79,C80,C81,C82,C77)
6.d Idealised Me refined as rotating group:
 C5AA(H5AA,H5AB,H5AC), C6AA(H6AA,H6AB,H6AC), C3AA(H3AA,H3AB,H3AC), C2BA(H2BA,
 H2BB,H2BC), C4BA(H4BA,H4BB,H4BC), C4AA(H4AA,H4AB,H4AC), C5BA(H5BA,H5BB,H5BC),
 C1BA(H1BA,H1BB,H1BC)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.79817(4) 0.54030(4) 0.71418(4) 0.0306(2) Uani 1 1 d . U . . .
Mn2 Mn 0.70436(4) 0.48166(4) 0.79233(4) 0.0350(2) Uani 1 1 d . U . . .
K1 K 0.91428(7) 0.67310(7) 0.81146(6) 0.0433(3) Uani 1 1 d . U . . .
K2 K 0.51496(7) 0.55473(8) 0.75251(8) 0.0541(4) Uani 1 1 d . U . . .
C1 C 0.8124(3) 0.5278(3) 0.8196(3) 0.0327(7) Uani 1 1 d . U . . .
C2 C 0.8831(3) 0.4932(3) 0.8474(3) 0.0381(9) Uani 1 1 d . U . . .
C3 C 0.9337(3) 0.5257(4) 0.8960(3) 0.0434(12) Uani 1 1 d . U . . .
H3 H 0.919639 0.569902 0.916757 0.052 Uiso 1 1 calc R . . . .
C4 C 1.0038(3) 0.4949(4) 0.9147(3) 0.0571(16) Uani 1 1 d . U . . .
H4 H 1.037706 0.518915 0.946666 0.068 Uiso 1 1 calc R . . . .
C5 C 1.0245(4) 0.4297(4) 0.8870(4) 0.0641(17) Uani 1 1 d . U . . .
H5 H 1.071904 0.407958 0.900320 0.077 Uiso 1 1 calc R . . . .
C6 C 0.9758(3) 0.3970(4) 0.8402(4) 0.0574(16) Uani 1 1 d . U . . .
H6 H 0.990021 0.352049 0.820998 0.069 Uiso 1 1 calc R . . . .
C7 C 0.9063(3) 0.4269(3) 0.8196(3) 0.0458(13) Uani 1 1 d . U . . .
H7 H 0.873930 0.402662 0.786590 0.055 Uiso 1 1 calc R . . . .
C8 C 0.7624(3) 0.5692(3) 0.8591(3) 0.0341(7) Uani 1 1 d . U . . .
C9 C 0.7675(3) 0.5675(3) 0.9357(3) 0.0373(10) Uani 1 1 d . U . . .
C10 C 0.7591(3) 0.6300(4) 0.9734(3) 0.0429(12) Uani 1 1 d . U . . .
H10 H 0.750777 0.675026 0.950626 0.051 Uiso 1 1 calc R . . . .
C11 C 0.7625(3) 0.6279(4) 1.0442(3) 0.0508(13) Uani 1 1 d . U . . .
H11 H 0.755961 0.671242 1.069314 0.061 Uiso 1 1 calc R . . . .
C12 C 0.7751(3) 0.5641(4) 1.0776(3) 0.0567(14) Uani 1 1 d . U . . .
H12 H 0.778091 0.562986 1.125943 0.068 Uiso 1 1 calc R . . . .
C13 C 0.7835(4) 0.5020(4) 1.0420(3) 0.0580(15) Uani 1 1 d . U . . .
H13 H 0.791704 0.457422 1.065453 0.070 Uiso 1 1 calc R . . . .
C14 C 0.7802(3) 0.5034(4) 0.9711(3) 0.0498(14) Uani 1 1 d . U . . .
H14 H 0.786666 0.459583 0.946674 0.060 Uiso 1 1 calc R . . . .
C15 C 0.7031(3) 0.6072(3) 0.8214(3) 0.0319(8) Uani 1 1 d . U . . .
C16 C 0.6308(3) 0.6284(3) 0.8519(3) 0.0343(9) Uani 1 1 d . U . . .
C17 C 0.5881(3) 0.6870(3) 0.8251(3) 0.0383(10) Uani 1 1 d . U . . .
H17 H 0.606943 0.714486 0.788875 0.046 Uiso 1 1 calc R . . . .
C18 C 0.5192(3) 0.7059(3) 0.8503(3) 0.0499(12) Uani 1 1 d . U . . .
H18 H 0.491394 0.745960 0.831237 0.060 Uiso 1 1 calc R . . . .
C19 C 0.4908(3) 0.6670(3) 0.9026(3) 0.0493(13) Uani 1 1 d . U . . .
H19 H 0.443988 0.680468 0.920411 0.059 Uiso 1 1 calc R . . . .
C20 C 0.5306(3) 0.6085(3) 0.9288(3) 0.0462(13) Uani 1 1 d . U . . .
H20 H 0.510849 0.580827 0.964406 0.055 Uiso 1 1 calc R . . . .
C21 C 0.6000(3) 0.5892(3) 0.9036(3) 0.0393(9) Uani 1 1 d . U . . .
H21 H 0.626708 0.548397 0.922314 0.047 Uiso 1 1 calc R . . . .
C22 C 0.7172(3) 0.6381(3) 0.7520(3) 0.0300(8) Uani 1 1 d . U . . .
C23 C 0.6858(3) 0.6023(3) 0.6924(3) 0.0334(8) Uani 1 1 d . U . . .
C24 C 0.6672(3) 0.6423(3) 0.6271(3) 0.0369(10) Uani 1 1 d . U . . .
C25 C 0.6914(3) 0.6175(4) 0.5654(3) 0.0473(13) Uani 1 1 d . U . . .
H25 H 0.721936 0.575073 0.564549 0.057 Uiso 1 1 calc R . . . .
C26 C 0.6715(4) 0.6539(4) 0.5046(3) 0.0585(15) Uani 1 1 d . U . . .
H26 H 0.688426 0.636268 0.462752 0.070 Uiso 1 1 calc R . . . .
C27 C 0.6275(4) 0.7149(4) 0.5055(3) 0.0580(15) Uani 1 1 d . U . . .
H27 H 0.614705 0.740205 0.464319 0.070 Uiso 1 1 calc R . . . .
C28 C 0.6019(4) 0.7397(4) 0.5653(3) 0.0601(16) Uani 1 1 d . U . . .
H28 H 0.569796 0.781081 0.565306 0.072 Uiso 1 1 calc R . . . .
C29 C 0.6226(3) 0.7047(3) 0.6260(3) 0.0483(13) Uani 1 1 d . U . . .
H29 H 0.606156 0.723561 0.667577 0.058 Uiso 1 1 calc R . . . .
C30 C 0.6793(3) 0.5250(3) 0.6963(3) 0.0347(7) Uani 1 1 d . U . . .
C31 C 0.6366(3) 0.4793(3) 0.6465(3) 0.0444(10) Uani 1 1 d . U . . .
C32 C 0.5678(4) 0.4995(4) 0.6108(3) 0.0571(14) Uani 1 1 d . U . . .
H32 H 0.550446 0.548156 0.613372 0.069 Uiso 1 1 calc R . . . .
C33 C 0.5253(4) 0.4497(5) 0.5722(4) 0.076(2) Uani 1 1 d . U . . .
H33 H 0.478671 0.464340 0.549674 0.092 Uiso 1 1 calc R . . . .
C34 C 0.5491(5) 0.3803(5) 0.5659(4) 0.083(2) Uani 1 1 d . U . . .
H34 H 0.519556 0.346630 0.539067 0.100 Uiso 1 1 calc R . . . .
C35 C 0.6170(4) 0.3589(4) 0.5990(4) 0.0736(19) Uani 1 1 d . U . . .
H35 H 0.634039 0.310334 0.594640 0.088 Uiso 1 1 calc R . . . .
C36 C 0.6593(4) 0.4068(3) 0.6378(4) 0.0554(15) Uani 1 1 d . U . . .
H36 H 0.705791 0.390797 0.659759 0.067 Uiso 1 1 calc R . . . .
C37 C 0.7557(3) 0.7096(3) 0.7509(3) 0.0332(8) Uani 1 1 d . U . . .
C38 C 0.7969(3) 0.7320(3) 0.6964(3) 0.0379(9) Uani 1 1 d . U . . .
H38 H 0.796347 0.702988 0.656414 0.046 Uiso 1 1 calc R . . . .
C39 C 0.8391(3) 0.7963(3) 0.6993(3) 0.0466(11) Uani 1 1 d . U . . .
H39 H 0.866836 0.810171 0.661506 0.056 Uiso 1 1 calc R . . . .
C40 C 0.8408(4) 0.8398(4) 0.7566(4) 0.0558(13) Uani 1 1 d . U . . .
H40 H 0.869260 0.883576 0.758339 0.067 Uiso 1 1 calc R . . . .
C41 C 0.8005(3) 0.8186(3) 0.8112(4) 0.0519(12) Uani 1 1 d . U . . .
H41 H 0.801328 0.848032 0.850887 0.062 Uiso 1 1 calc R . . . .
C42 C 0.7591(3) 0.7550(3) 0.8086(3) 0.0393(10) Uani 1 1 d . U . . .
H42 H 0.732095 0.741496 0.846894 0.047 Uiso 1 1 calc R . . . .
C43 C 0.6766(4) 0.3985(3) 0.8504(3) 0.0542(14) Uani 1 1 d D U . . .
C44 C 0.6154(3) 0.4226(3) 0.8193(3) 0.0470(10) Uani 1 1 d . U . . .
C45 C 0.5338(3) 0.4092(3) 0.8125(4) 0.0546(11) Uani 1 1 d . U . . .
C46 C 0.4878(4) 0.4228(4) 0.8658(4) 0.0648(14) Uani 1 1 d . U . . .
H46 H 0.510660 0.439170 0.908037 0.078 Uiso 1 1 calc R . . . .
C47 C 0.4116(4) 0.4135(4) 0.8599(5) 0.0765(19) Uani 1 1 d . U . . .
H47 H 0.381871 0.423932 0.897306 0.092 Uiso 1 1 calc R . . . .
C48 C 0.3767(4) 0.3885(4) 0.7982(5) 0.077(2) Uani 1 1 d . U . . .
H48 H 0.323297 0.381682 0.793308 0.092 Uiso 1 1 calc R . . . .
C49 C 0.4218(4) 0.3739(4) 0.7447(4) 0.0676(17) Uani 1 1 d . U . . .
H49 H 0.398996 0.356178 0.702924 0.081 Uiso 1 1 calc R . . . .
C50 C 0.4989(4) 0.3845(4) 0.7508(4) 0.0616(13) Uani 1 1 d . U . . .
H50 H 0.528661 0.375160 0.713140 0.074 Uiso 1 1 calc R . . . .
C63 C 0.8582(3) 0.5372(3) 0.6319(3) 0.0418(12) Uani 1 1 d D U . . .
C64 C 0.8996(3) 0.5665(3) 0.6792(3) 0.0397(9) Uani 1 1 d . U . . .
C65 C 0.9764(3) 0.5965(3) 0.6935(3) 0.0461(10) Uani 1 1 d . U . . .
C66 C 1.0266(3) 0.5614(4) 0.7410(3) 0.0539(12) Uani 1 1 d . U . . .
H66 H 1.012524 0.517092 0.761482 0.065 Uiso 1 1 calc R . . . .
C67 C 1.0977(4) 0.5925(5) 0.7578(4) 0.0728(18) Uani 1 1 d . U . . .
H67 H 1.132047 0.569060 0.789750 0.087 Uiso 1 1 calc R . . . .
C68 C 1.1184(4) 0.6570(5) 0.7284(5) 0.084(2) Uani 1 1 d . U . . .
H68 H 1.166629 0.677867 0.740052 0.100 Uiso 1 1 calc R . . . .
C69 C 1.0681(4) 0.6908(4) 0.6819(4) 0.0732(18) Uani 1 1 d . U . . .
H69 H 1.082344 0.735014 0.661423 0.088 Uiso 1 1 calc R . . . .
C70 C 0.9988(4) 0.6617(4) 0.6652(4) 0.0594(13) Uani 1 1 d . U . . .
H70 H 0.964928 0.686302 0.633584 0.071 Uiso 1 1 calc R . . . .
C60 C 0.7614(7) 0.2503(7) 1.0061(6) 0.101(6) Uani 0.5 1 d D U P A 1
H60 H 0.779776 0.216319 1.039392 0.121 Uiso 0.5 1 calc R . P A 1
C59 C 0.7899(7) 0.2503(7) 0.9417(6) 0.124(11) Uani 0.5 1 d DG U P A 1
H59 H 0.827814 0.216257 0.931134 0.149 Uiso 0.5 1 calc R . P A 1
C58 C 0.7630(7) 0.3001(7) 0.8930(5) 0.046(4) Uani 0.5 1 d DG U P A 1
H58 H 0.782455 0.300041 0.849019 0.056 Uiso 0.5 1 calc R . P A 1
C57 C 0.7075(5) 0.3499(5) 0.9085(4) 0.045(3) Uani 0.5 1 d DG U P A 1
C62 C 0.6789(5) 0.3499(5) 0.9728(5) 0.067(4) Uani 0.5 1 d DG U P A 1
H62 H 0.641017 0.383950 0.983416 0.081 Uiso 0.5 1 calc R . P A 1
C61 C 0.7059(6) 0.3001(7) 1.0216(4) 0.106(6) Uani 0.5 1 d DG U P A 1
H61 H 0.686375 0.300167 1.065533 0.127 Uiso 0.5 1 calc R . P A 1
C78 C 0.9312(6) 0.5229(6) 0.5284(5) 0.082(4) Uani 0.5 1 d D U P B 1
H78 H 0.971501 0.549927 0.550377 0.099 Uiso 0.5 1 calc R . P B 1
C79 C 0.9359(6) 0.5007(7) 0.4612(5) 0.087(5) Uani 0.5 1 d DG U P B 1
H79 H 0.979331 0.512636 0.437306 0.104 Uiso 0.5 1 calc R . P B 1
C80 C 0.8770(6) 0.4612(7) 0.4291(4) 0.071(4) Uani 0.5 1 d DG U P B 1
H80 H 0.880139 0.446019 0.383199 0.086 Uiso 0.5 1 calc R . P B 1
C81 C 0.8134(6) 0.4437(7) 0.4641(5) 0.082(4) Uani 0.5 1 d DG U P B 1
H81 H 0.773115 0.416691 0.442162 0.099 Uiso 0.5 1 calc R . P B 1
C82 C 0.8087(6) 0.4659(7) 0.5313(5) 0.070(5) Uani 0.5 1 d DG U P B 1
H82 H 0.765284 0.453980 0.555232 0.084 Uiso 0.5 1 calc R . P B 1
C77 C 0.8677(7) 0.5055(6) 0.5634(4) 0.053(4) Uani 0.5 1 d DG U P B 1
C51 C 0.6856(7) 0.3284(7) 0.8849(8) 0.059(3) Uani 0.5 1 d D U P A 2
C52 C 0.7612(9) 0.3079(10) 0.9023(9) 0.063(4) Uani 0.5 1 d D U P A 2
H52 H 0.802192 0.335551 0.886908 0.076 Uiso 0.5 1 calc R . P A 2
C53 C 0.7749(10) 0.2472(8) 0.9418(8) 0.065(4) Uani 0.5 1 d D U P A 2
H53 H 0.825027 0.228881 0.949054 0.078 Uiso 0.5 1 calc R . P A 2
C54 C 0.7149(9) 0.2130(10) 0.9709(10) 0.095(5) Uani 0.5 1 d D U P A 2
H54 H 0.724449 0.176518 1.004380 0.114 Uiso 0.5 1 calc R . P A 2
C55 C 0.6412(9) 0.2323(9) 0.9509(10) 0.103(5) Uani 0.5 1 d D U P A 2
H55 H 0.600207 0.203322 0.964376 0.123 Uiso 0.5 1 calc R . P A 2
C56 C 0.6265(8) 0.2933(9) 0.9117(9) 0.094(4) Uani 0.5 1 d D U P A 2
H56 H 0.576002 0.310505 0.903502 0.112 Uiso 0.5 1 calc R . P A 2
C71 C 0.8619(9) 0.5266(9) 0.5576(6) 0.045(3) Uani 0.5 1 d D U P B 2
C72 C 0.8413(8) 0.4603(8) 0.5296(6) 0.053(3) Uani 0.5 1 d D U P B 2
H72 H 0.822162 0.423464 0.557640 0.064 Uiso 0.5 1 calc R . P B 2
C73 C 0.8483(8) 0.4466(8) 0.4596(6) 0.062(3) Uani 0.5 1 d D U P B 2
H73 H 0.835371 0.400590 0.440578 0.074 Uiso 0.5 1 calc R . P B 2
C74 C 0.8746(9) 0.5021(9) 0.4190(7) 0.079(4) Uani 0.5 1 d D U P B 2
H74 H 0.879553 0.493807 0.371814 0.095 Uiso 0.5 1 calc R . P B 2
C75 C 0.8937(11) 0.5695(9) 0.4470(7) 0.095(5) Uani 0.5 1 d D U P B 2
H75 H 0.910821 0.607137 0.418652 0.114 Uiso 0.5 1 calc R . P B 2
C76 C 0.8880(11) 0.5819(9) 0.5155(6) 0.089(5) Uani 0.5 1 d D U P B 2
H76 H 0.901590 0.627820 0.534458 0.106 Uiso 0.5 1 calc R . P B 2
O1 O 0.9757(7) 0.7452(7) 0.9179(6) 0.084(2) Uani 0.5 1 d . U P C -1
O4 O 0.3689(6) 0.5928(9) 0.7262(8) 0.115(3) Uani 0.5 1 d . U P D -1
O6 O 0.4018(7) 0.6256(8) 0.6933(9) 0.119(3) Uani 0.5 1 d . U P D -2
C1AA C 0.9391(12) 0.7363(11) 0.9839(9) 0.097(3) Uani 0.5 1 d . U P C -1
H1AA H 0.919331 0.686083 0.985583 0.116 Uiso 0.5 1 calc R . P C -1
H1AB H 0.979206 0.740941 1.021098 0.116 Uiso 0.5 1 calc R . P C -1
C2AA C 1.0236(11) 0.8071(11) 0.9220(9) 0.097(3) Uani 0.5 1 d . U P C -1
H2AA H 1.072291 0.794802 0.947049 0.116 Uiso 0.5 1 calc R . P C -1
H2AB H 0.999044 0.846365 0.947104 0.116 Uiso 0.5 1 calc R . P C -1
C5AA C 0.8806(11) 0.7828(10) 0.9982(9) 0.097(3) Uani 0.5 1 d . U P C -1
H5AA H 0.898619 0.833052 0.997060 0.145 Uiso 0.5 1 calc GR . P C -1
H5AB H 0.863544 0.771950 1.043629 0.145 Uiso 0.5 1 calc GR . P C -1
H5AC H 0.838185 0.776396 0.964204 0.145 Uiso 0.5 1 calc GR . P C -1
C6AA C 1.0402(13) 0.8362(12) 0.8401(9) 0.097(3) Uani 0.5 1 d . U P C -1
H6AA H 1.057593 0.795215 0.813469 0.145 Uiso 0.5 1 calc GR . P C -1
H6AB H 1.079286 0.874101 0.842519 0.145 Uiso 0.5 1 calc GR . P C -1
H6AC H 0.993197 0.855800 0.818225 0.145 Uiso 0.5 1 calc GR . P C -1
C3AA C 0.3449(18) 0.5114(16) 0.6438(15) 0.144(6) Uani 0.5 1 d . U P D -1
H3AA H 0.384029 0.540727 0.623626 0.216 Uiso 0.5 1 calc GR . P D -1
H3AB H 0.305398 0.498778 0.608547 0.216 Uiso 0.5 1 calc GR . P D -1
H3AC H 0.367817 0.466928 0.663033 0.216 Uiso 0.5 1 calc GR . P D -1
C7AA C 0.3267(10) 0.6216(15) 0.7840(13) 0.140(4) Uani 0.5 1 d . U P D -1
H7AA H 0.353235 0.611620 0.828849 0.168 Uiso 0.5 1 calc R . P D -1
H7AB H 0.273929 0.603255 0.783339 0.168 Uiso 0.5 1 calc R . P D -1
C8AA C 0.4098(16) 0.7050(14) 0.6938(16) 0.164(5) Uani 0.5 1 d . U P D -2
H8AA H 0.364203 0.730411 0.708576 0.197 Uiso 0.5 1 calc R . P D -2
H8AB H 0.455878 0.722003 0.720248 0.197 Uiso 0.5 1 calc R . P D -2
C9AA C 0.3113(10) 0.5527(16) 0.6975(13) 0.140(4) Uani 0.5 1 d . U P D -1
H9AA H 0.269974 0.584360 0.678365 0.168 Uiso 0.5 1 calc R . P D -1
H9AB H 0.290453 0.519830 0.731534 0.168 Uiso 0.5 1 calc R . P D -1
C0BA C 0.3501(16) 0.6058(14) 0.6386(16) 0.164(5) Uani 0.5 1 d . U P D -2
H0BA H 0.298327 0.607684 0.655289 0.197 Uiso 0.5 1 calc R . P D -2
H0BB H 0.352569 0.643563 0.602956 0.197 Uiso 0.5 1 calc R . P D -2
O2 O 1.0104(7) 0.7530(10) 0.8945(8) 0.118(3) Uani 0.5 1 d . U P C -2
C0AA C 1.0611(15) 0.8073(17) 0.8615(14) 0.141(4) Uani 0.5 1 d . U P C -2
H0AA H 1.039827 0.811918 0.813898 0.169 Uiso 0.5 1 calc R . P C -2
H0AB H 1.051249 0.854198 0.883709 0.169 Uiso 0.5 1 calc R . P C -2
C2BA C 1.1292(12) 0.8047(15) 0.8576(12) 0.141(4) Uani 0.5 1 d . U P C -2
H2BA H 1.153477 0.840747 0.888411 0.211 Uiso 0.5 1 calc GR . P C -2
H2BB H 1.141624 0.815271 0.810700 0.211 Uiso 0.5 1 calc GR . P C -2
H2BC H 1.147590 0.756199 0.870411 0.211 Uiso 0.5 1 calc GR . P C -2
C3BA C 1.0012(13) 0.7313(15) 0.9776(12) 0.141(4) Uani 0.5 1 d . U P C -2
H3BA H 1.017340 0.769408 1.010828 0.169 Uiso 0.5 1 calc R . P C -2
H3BB H 0.952090 0.709084 0.987687 0.169 Uiso 0.5 1 calc R . P C -2
C4BA C 1.0683(11) 0.6735(14) 0.9584(11) 0.141(4) Uani 0.5 1 d . U P C -2
H4BA H 1.095346 0.692518 0.920136 0.211 Uiso 0.5 1 calc GR . P C -2
H4BB H 1.045224 0.626677 0.945584 0.211 Uiso 0.5 1 calc GR . P C -2
H4BC H 1.104133 0.666929 0.997972 0.211 Uiso 0.5 1 calc GR . P C -2
C4AA C 0.3310(10) 0.7148(14) 0.7609(12) 0.136(6) Uani 0.5 1 d . U P D -1
H4AA H 0.382044 0.733580 0.772863 0.204 Uiso 0.5 1 calc GR . P D -1
H4AB H 0.293772 0.742286 0.785399 0.204 Uiso 0.5 1 calc GR . P D -1
H4AC H 0.319607 0.719782 0.711731 0.204 Uiso 0.5 1 calc GR . P D -1
C5BA C 0.4149(15) 0.7070(14) 0.6390(15) 0.164(5) Uani 0.5 1 d . U P D -2
H5BA H 0.458606 0.677894 0.627104 0.246 Uiso 0.5 1 calc GR . P D -2
H5BB H 0.422102 0.757385 0.624925 0.246 Uiso 0.5 1 calc GR . P D -2
H5BC H 0.368605 0.687544 0.615691 0.246 Uiso 0.5 1 calc GR . P D -2
C1BA C 0.3581(16) 0.5422(15) 0.6091(16) 0.150(10) Uani 0.5 1 d . U P D -2
H1BA H 0.411226 0.526690 0.615203 0.226 Uiso 0.5 1 calc GR . P D -2
H1BB H 0.343543 0.546205 0.560353 0.226 Uiso 0.5 1 calc GR . P D -2
H1BC H 0.325589 0.506410 0.629858 0.226 Uiso 0.5 1 calc GR . P D -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'
K K 0.2009 0.2494 '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'
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
Mn2 Mn1 K1 109.27(4) . . ?
C1 Mn1 Mn2 53.19(15) . . ?
C1 Mn1 K1 61.60(15) . . ?
C1 Mn1 C22 79.35(18) . . ?
C1 Mn1 C23 106.79(19) . . ?
C1 Mn1 C30 101.9(2) . . ?
C22 Mn1 Mn2 73.57(12) . . ?
C22 Mn1 K1 70.51(12) . . ?
C23 Mn1 Mn2 74.99(14) . . ?
C23 Mn1 K1 102.31(14) . . ?
C23 Mn1 C22 34.82(17) . . ?
C30 Mn1 Mn2 51.41(15) . . ?
C30 Mn1 K1 133.72(15) . . ?
C30 Mn1 C22 63.78(19) . . ?
C30 Mn1 C23 37.43(19) . . ?
C63 Mn1 Mn2 150.56(18) . . ?
C63 Mn1 K1 97.79(18) . . ?
C63 Mn1 C1 140.2(2) . . ?
C63 Mn1 C22 128.3(2) . . ?
C63 Mn1 C23 111.0(2) . . ?
C63 Mn1 C30 115.6(2) . . ?
C63 Mn1 C64 36.9(2) . . ?
C64 Mn1 Mn2 157.61(17) . . ?
C64 Mn1 K1 62.45(17) . . ?
C64 Mn1 C1 108.1(2) . . ?
C64 Mn1 C22 118.4(2) . . ?
C64 Mn1 C23 126.1(2) . . ?
C64 Mn1 C30 149.8(2) . . ?
Mn1 Mn2 K2 109.43(4) . . ?
C1 Mn2 Mn1 51.76(14) . . ?
C1 Mn2 K2 134.64(14) . . ?
C1 Mn2 C8 37.68(19) . . ?
C1 Mn2 C15 64.70(18) . . ?
C8 Mn2 Mn1 76.33(13) . . ?
C8 Mn2 K2 103.59(13) . . ?
C8 Mn2 C15 35.53(17) . . ?
C15 Mn2 Mn1 75.59(13) . . ?
C15 Mn2 K2 70.77(12) . . ?
C30 Mn2 Mn1 53.22(15) . . ?
C30 Mn2 K2 61.35(15) . . ?
C30 Mn2 C1 102.3(2) . . ?
C30 Mn2 C8 108.3(2) . . ?
C30 Mn2 C15 80.8(2) . . ?
C43 Mn2 Mn1 149.14(18) . . ?
C43 Mn2 K2 98.82(19) . . ?
C43 Mn2 C1 114.3(2) . . ?
C43 Mn2 C8 109.4(3) . . ?
C43 Mn2 C15 127.1(2) . . ?
C43 Mn2 C30 140.7(3) . . ?
C43 Mn2 C44 37.6(2) . . ?
C44 Mn2 Mn1 158.5(2) . . ?
C44 Mn2 K2 62.33(18) . . ?
C44 Mn2 C1 148.6(2) . . ?
C44 Mn2 C8 124.2(2) . . ?
C44 Mn2 C15 116.3(2) . . ?
C44 Mn2 C30 108.9(2) . . ?
C1 K1 C39 113.05(14) . . ?
C1 K1 C41 109.16(14) . . ?
C1 K1 C64 61.53(13) . . ?
C1 K1 C70 105.71(15) . . ?
C37 K1 C1 72.67(13) . . ?
C37 K1 C38 25.88(14) . . ?
C37 K1 C39 44.19(14) . . ?
C37 K1 C41 44.54(15) . . ?
C37 K1 C42 26.34(14) . . ?
C37 K1 C64 78.20(14) . . ?
C37 K1 C66 123.10(16) . . ?
C37 K1 C70 97.23(17) . . ?
C38 K1 C1 88.76(14) . . ?
C38 K1 C39 24.40(14) . . ?
C38 K1 C41 50.10(16) . . ?
C38 K1 C64 67.65(15) . . ?
C38 K1 C66 107.69(16) . . ?
C38 K1 C70 73.24(17) . . ?
C41 K1 C39 41.40(16) . . ?
C42 K1 C1 84.95(14) . . ?
C42 K1 C38 44.52(15) . . ?
C42 K1 C39 49.84(15) . . ?
C42 K1 C41 24.31(14) . . ?
C42 K1 C64 104.53(15) . . ?
C42 K1 C66 149.41(16) . . ?
C42 K1 C70 116.98(17) . . ?
C64 K1 C39 82.85(15) . . ?
C64 K1 C41 117.63(16) . . ?
C64 K1 C70 44.70(15) . . ?
C65 K1 C1 83.03(15) . . ?
C65 K1 C37 99.98(16) . . ?
C65 K1 C38 82.05(17) . . ?
C65 K1 C39 87.64(17) . . ?
C65 K1 C41 128.83(17) . . ?
C65 K1 C42 125.35(16) . . ?
C65 K1 C64 26.86(15) . . ?
C65 K1 C66 25.76(16) . . ?
C65 K1 C70 24.73(16) . . ?
C66 K1 C1 81.44(15) . . ?
C66 K1 C39 112.03(17) . . ?
C66 K1 C41 153.32(17) . . ?
C66 K1 C64 45.03(15) . . ?
C66 K1 C70 43.05(17) . . ?
C70 K1 C39 69.93(17) . . ?
C70 K1 C41 110.46(18) . . ?
O1 K1 C1 125.2(3) . . ?
O1 K1 C37 121.2(3) . . ?
O1 K1 C38 127.6(3) . . ?
O1 K1 C39 107.6(3) . . ?
O1 K1 C41 79.4(3) . . ?
O1 K1 C42 95.0(3) . . ?
O1 K1 C64 160.1(3) . . ?
O1 K1 C65 134.3(3) . . ?
O1 K1 C66 115.2(3) . . ?
O1 K1 C70 122.0(3) . . ?
O2 K1 C1 138.4(4) . . ?
O2 K1 C37 129.8(4) . . ?
O2 K1 C38 127.0(4) . . ?
O2 K1 C39 103.5(4) . . ?
O2 K1 C41 85.3(4) . . ?
O2 K1 C42 105.3(4) . . ?
O2 K1 C64 145.4(3) . . ?
O2 K1 C65 118.6(3) . . ?
O2 K1 C66 103.1(3) . . ?
O2 K1 C70 104.9(4) . . ?
C16 K2 C17 26.45(14) . . ?
C16 K2 C18 44.00(14) . . ?
C16 K2 C21 24.73(14) . . ?
C16 K2 C30 73.37(14) . . ?
C16 K2 C31 98.76(14) . . ?
C16 K2 C44 75.36(15) . . ?
C16 K2 C46 90.83(17) . . ?
C16 K2 C50 120.35(18) . . ?
C17 K2 C18 24.18(14) . . ?
C17 K2 C21 43.53(15) . . ?
C17 K2 C30 86.14(14) . . ?
C17 K2 C31 110.40(14) . . ?
C17 K2 C44 101.81(16) . . ?
C17 K2 C46 109.91(18) . . ?
C17 K2 C50 146.22(18) . . ?
C21 K2 C18 48.57(15) . . ?
C21 K2 C31 111.29(14) . . ?
C21 K2 C46 67.53(17) . . ?
C30 K2 C18 110.31(14) . . ?
C30 K2 C21 88.44(14) . . ?
C30 K2 C31 25.52(13) . . ?
C30 K2 C44 61.89(14) . . ?
C30 K2 C46 105.90(15) . . ?
C31 K2 C18 134.14(14) . . ?
C44 K2 C18 113.35(16) . . ?
C44 K2 C21 64.79(16) . . ?
C44 K2 C31 65.73(15) . . ?
C44 K2 C46 44.18(15) . . ?
C45 K2 C16 95.38(18) . . ?
C45 K2 C17 120.27(18) . . ?
C45 K2 C18 121.68(19) . . ?
C45 K2 C21 77.35(18) . . ?
C45 K2 C30 84.30(15) . . ?
C45 K2 C31 79.17(16) . . ?
C45 K2 C44 26.74(15) . . ?
C45 K2 C46 24.35(16) . . ?
C45 K2 C50 26.35(19) . . ?
C46 K2 C18 102.65(17) . . ?
C46 K2 C31 103.50(15) . . ?
C50 K2 C18 145.61(19) . . ?
C50 K2 C21 103.70(18) . . ?
C50 K2 C30 84.79(15) . . ?
C50 K2 C31 69.14(16) . . ?
C50 K2 C44 45.80(18) . . ?
C50 K2 C46 42.96(19) . . ?
O4 K2 C16 127.0(4) . . ?
O4 K2 C17 104.6(4) . . ?
O4 K2 C18 83.2(4) . . ?
O4 K2 C21 119.9(4) . . ?
O4 K2 C30 148.5(4) . . ?
O4 K2 C31 128.7(4) . . ?
O4 K2 C44 140.1(4) . . ?
O4 K2 C45 113.5(4) . . ?
O4 K2 C46 98.2(4) . . ?
O4 K2 C50 100.0(4) . . ?
O6 K2 C16 121.8(3) . . ?
O6 K2 C17 95.6(3) . . ?
O6 K2 C18 80.2(4) . . ?
O6 K2 C21 126.8(4) . . ?
O6 K2 C30 128.0(4) . . ?
O6 K2 C31 115.5(4) . . ?
O6 K2 C44 160.8(4) . . ?
O6 K2 C45 134.6(4) . . ?
O6 K2 C46 121.6(4) . . ?
O6 K2 C50 115.4(4) . . ?
Mn1 C1 Mn2 75.05(18) . . ?
Mn1 C1 K1 83.84(16) . . ?
Mn2 C1 K1 144.2(2) . . ?
C2 C1 Mn1 117.6(4) . . ?
C2 C1 Mn2 130.1(4) . . ?
C2 C1 K1 85.2(3) . . ?
C8 C1 Mn1 116.1(4) . . ?
C8 C1 Mn2 77.1(3) . . ?
C8 C1 K1 87.1(3) . . ?
C8 C1 C2 124.4(5) . . ?
C1 C2 K1 69.4(3) . . ?
C3 C2 K1 67.9(3) . . ?
C3 C2 C1 123.7(5) . . ?
C3 C2 C7 116.7(5) . . ?
C7 C2 K1 134.6(4) . . ?
C7 C2 C1 119.3(5) . . ?
C4 C3 C2 121.5(6) . . ?
C5 C4 C3 120.3(7) . . ?
C6 C5 C4 118.9(6) . . ?
C5 C6 C7 122.2(7) . . ?
C6 C7 C2 120.4(6) . . ?
Mn2 C8 K1 124.14(19) . . ?
C1 C8 Mn2 65.2(3) . . ?
C1 C8 K1 68.6(3) . . ?
C1 C8 C9 122.1(4) . . ?
C9 C8 Mn2 123.9(4) . . ?
C9 C8 K1 106.4(3) . . ?
C15 C8 Mn2 76.1(3) . . ?
C15 C8 K1 98.2(3) . . ?
C15 C8 C1 115.9(5) . . ?
C15 C8 C9 121.8(4) . . ?
C10 C9 C8 121.2(5) . . ?
C14 C9 C8 121.3(5) . . ?
C14 C9 C10 117.5(5) . . ?
C9 C10 C11 120.9(6) . . ?
C12 C11 C10 120.2(6) . . ?
C13 C12 C11 120.1(6) . . ?
C12 C13 C14 120.3(7) . . ?
C9 C14 C13 121.0(6) . . ?
C8 C15 Mn2 68.4(3) . . ?
C8 C15 C16 122.4(5) . . ?
C8 C15 C22 119.7(4) . . ?
C16 C15 Mn2 111.8(3) . . ?
C16 C15 C22 117.1(4) . . ?
C22 C15 Mn2 98.3(3) . . ?
C15 C16 K2 100.4(3) . . ?
C17 C16 K2 77.3(3) . . ?
C17 C16 C15 120.1(5) . . ?
C21 C16 K2 87.8(3) . . ?
C21 C16 C15 122.8(5) . . ?
C21 C16 C17 116.9(5) . . ?
C16 C17 K2 76.3(3) . . ?
C18 C17 K2 90.7(4) . . ?
C18 C17 C16 121.4(5) . . ?
C17 C18 K2 65.1(3) . . ?
C19 C18 K2 89.9(4) . . ?
C19 C18 C17 120.3(6) . . ?
C20 C19 C18 119.4(5) . . ?
C19 C20 C21 120.5(6) . . ?
C16 C21 K2 67.5(3) . . ?
C16 C21 C20 121.4(5) . . ?
C20 C21 K2 90.5(4) . . ?
C15 C22 Mn1 97.4(3) . . ?
C23 C22 Mn1 67.3(3) . . ?
C23 C22 C15 119.4(4) . . ?
C23 C22 C37 123.5(5) . . ?
C37 C22 Mn1 111.9(3) . . ?
C37 C22 C15 116.7(4) . . ?
Mn1 C23 K2 125.1(2) . . ?
C22 C23 Mn1 77.9(3) . . ?
C22 C23 K2 98.0(3) . . ?
C22 C23 C24 122.0(5) . . ?
C22 C23 C30 116.3(5) . . ?
C24 C23 Mn1 122.9(4) . . ?
C24 C23 K2 105.7(3) . . ?
C30 C23 Mn1 64.4(3) . . ?
C30 C23 K2 69.6(3) . . ?
C30 C23 C24 121.4(5) . . ?
C25 C24 C23 121.6(5) . . ?
C25 C24 C29 117.6(5) . . ?
C29 C24 C23 120.8(5) . . ?
C24 C25 C26 121.0(6) . . ?
C27 C26 C25 119.8(7) . . ?
C28 C27 C26 120.4(6) . . ?
C27 C28 C29 120.2(7) . . ?
C28 C29 C24 121.0(7) . . ?
Mn1 C30 K2 145.4(2) . . ?
Mn2 C30 Mn1 75.38(18) . . ?
Mn2 C30 K2 84.18(17) . . ?
C23 C30 Mn1 78.2(3) . . ?
C23 C30 Mn2 114.8(4) . . ?
C23 C30 K2 85.8(3) . . ?
C23 C30 C31 125.2(5) . . ?
C31 C30 Mn1 130.5(4) . . ?
C31 C30 Mn2 117.3(4) . . ?
C31 C30 K2 83.7(3) . . ?
C30 C31 K2 70.8(3) . . ?
C32 C31 K2 68.9(4) . . ?
C32 C31 C30 124.8(6) . . ?
C36 C31 K2 131.4(4) . . ?
C36 C31 C30 119.2(6) . . ?
C36 C31 C32 115.6(6) . . ?
C33 C32 C31 121.1(7) . . ?
C34 C33 C32 121.1(8) . . ?
C33 C34 C35 119.4(7) . . ?
C36 C35 C34 120.5(8) . . ?
C35 C36 C31 122.2(7) . . ?
C22 C37 K1 102.0(3) . . ?
C38 C37 K1 81.7(3) . . ?
C38 C37 C22 122.4(5) . . ?
C38 C37 C42 116.3(5) . . ?
C42 C37 K1 79.8(3) . . ?
C42 C37 C22 120.9(5) . . ?
C37 C38 K1 72.4(3) . . ?
C37 C38 C39 121.4(6) . . ?
C39 C38 K1 86.5(3) . . ?
C38 C39 K1 69.1(3) . . ?
C40 C39 K1 82.5(4) . . ?
C40 C39 C38 120.7(6) . . ?
C39 C40 K1 74.3(4) . . ?
C41 C40 K1 73.1(4) . . ?
C41 C40 C39 118.9(6) . . ?
C40 C41 K1 83.7(4) . . ?
C40 C41 C42 120.5(6) . . ?
C42 C41 K1 68.6(3) . . ?
C37 C42 K1 73.8(3) . . ?
C41 C42 K1 87.0(4) . . ?
C41 C42 C37 122.1(6) . . ?
C44 C43 Mn2 72.0(4) . . ?
C44 C43 C57 143.9(6) . . ?
C44 C43 C51 126.0(8) . . ?
C57 C43 Mn2 142.5(6) . . ?
C51 C43 Mn2 157.3(7) . . ?
Mn2 C44 K2 84.40(19) . . ?
C43 C44 Mn2 70.5(4) . . ?
C43 C44 K2 150.9(5) . . ?
C43 C44 C45 141.2(6) . . ?
C45 C44 Mn2 148.3(5) . . ?
C45 C44 K2 65.0(3) . . ?
C44 C45 K2 88.2(4) . . ?
C46 C45 K2 94.7(4) . . ?
C46 C45 C44 121.4(7) . . ?
C46 C45 C50 117.8(6) . . ?
C50 C45 K2 85.2(4) . . ?
C50 C45 C44 120.8(6) . . ?
C45 C46 K2 60.9(4) . . ?
C47 C46 K2 102.5(5) . . ?
C47 C46 C45 122.4(8) . . ?
C46 C47 C48 119.8(7) . . ?
C49 C48 C47 118.6(7) . . ?
C50 C49 C48 121.3(8) . . ?
C45 C50 K2 68.5(4) . . ?
C49 C50 K2 103.4(5) . . ?
C49 C50 C45 120.1(7) . . ?
C64 C63 Mn1 72.8(4) . . ?
C64 C63 C77 137.7(7) . . ?
C64 C63 C71 136.2(7) . . ?
C77 C63 Mn1 147.5(6) . . ?
C71 C63 Mn1 149.9(7) . . ?
Mn1 C64 K1 84.27(18) . . ?
C63 C64 Mn1 70.3(3) . . ?
C63 C64 K1 148.9(4) . . ?
C63 C64 C65 141.4(6) . . ?
C65 C64 Mn1 148.2(4) . . ?
C65 C64 K1 66.1(3) . . ?
C64 C65 K1 87.0(3) . . ?
C66 C65 K1 87.0(4) . . ?
C66 C65 C64 119.2(6) . . ?
C70 C65 K1 91.6(4) . . ?
C70 C65 C64 121.8(6) . . ?
C70 C65 C66 118.7(6) . . ?
C65 C66 K1 67.3(3) . . ?
C67 C66 K1 101.6(5) . . ?
C67 C66 C65 119.1(7) . . ?
C68 C67 C66 120.7(8) . . ?
C67 C68 C69 119.4(7) . . ?
C70 C69 C68 120.9(8) . . ?
C65 C70 K1 63.6(3) . . ?
C69 C70 K1 102.1(5) . . ?
C69 C70 C65 121.2(7) . . ?
C59 C60 C61 120.0 . . ?
C60 C59 C58 120.0 . . ?
C57 C58 C59 120.0 . . ?
C58 C57 C43 116.5(6) . . ?
C58 C57 C62 120.0 . . ?
C62 C57 C43 123.3(6) . . ?
C61 C62 C57 120.0 . . ?
C62 C61 C60 120.0 . . ?
C79 C78 C77 120.0 . . ?
C80 C79 C78 120.0 . . ?
C81 C80 C79 120.0 . . ?
C80 C81 C82 120.0 . . ?
C77 C82 C81 120.0 . . ?
C78 C77 C63 119.8(7) . . ?
C82 C77 C63 119.7(7) . . ?
C82 C77 C78 120.0 . . ?
C52 C51 C43 115.0(11) . . ?
C56 C51 C43 122.4(11) . . ?
C56 C51 C52 121.0(12) . . ?
C53 C52 C51 119.1(14) . . ?
C52 C53 C54 119.4(14) . . ?
C55 C54 C53 119.7(14) . . ?
C56 C55 C54 120.6(14) . . ?
C51 C56 C55 118.8(13) . . ?
C72 C71 C63 119.0(11) . . ?
C72 C71 C76 119.5(10) . . ?
C76 C71 C63 121.4(11) . . ?
C71 C72 C73 120.7(12) . . ?
C74 C73 C72 118.7(12) . . ?
C75 C74 C73 120.6(13) . . ?
C76 C75 C74 120.2(13) . . ?
C75 C76 C71 120.2(13) . . ?
C1AA O1 K1 116.9(9) . . ?
C2AA O1 K1 131.4(10) . . ?
C2AA O1 C1AA 109.0(13) . . ?
C7AA O4 K2 117.6(10) . . ?
C9AA O4 K2 128.6(13) . . ?
C9AA O4 C7AA 96.6(15) . . ?
C8AA O6 K2 115.3(11) . . ?
C0BA O6 K2 130.7(13) . . ?
C0BA O6 C8AA 108.5(17) . . ?
C5AA C1AA O1 118.5(18) . . ?
O1 C2AA C6AA 109.1(13) . . ?
O4 C7AA C4AA 96.7(18) . . ?
O6 C8AA K2 42.3(8) . . ?
C5BA C8AA K2 106(2) . . ?
C5BA C8AA O6 92(3) . . ?
O4 C9AA C3AA 105.0(19) . . ?
C1BA C0BA O6 119(2) . . ?
C0AA O2 K1 117.6(12) . . ?
C0AA O2 C3BA 131.4(14) . . ?
C3BA O2 K1 110.9(10) . . ?
C2BA C0AA O2 128(3) . . ?
C4BA C3BA O2 79.6(15) . . ?
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 Mn2 2.5664(11) . ?
Mn1 K1 3.6565(15) . ?
Mn1 C1 2.086(5) . ?
Mn1 C22 2.445(5) . ?
Mn1 C23 2.306(5) . ?
Mn1 C30 2.124(5) . ?
Mn1 C63 1.988(6) . ?
Mn1 C64 2.017(5) . ?
Mn2 K2 3.6439(15) . ?
Mn2 C1 2.127(5) . ?
Mn2 C8 2.284(6) . ?
Mn2 C15 2.384(5) . ?
Mn2 C30 2.073(5) . ?
Mn2 C43 1.990(6) . ?
Mn2 C44 2.008(6) . ?
K1 C1 3.235(6) . ?
K1 C37 3.049(5) . ?
K1 C38 3.165(5) . ?
K1 C39 3.380(6) . ?
K1 C41 3.350(6) . ?
K1 C42 3.125(6) . ?
K1 C64 3.258(6) . ?
K1 C65 2.983(6) . ?
K1 C66 3.230(6) . ?
K1 C70 3.328(6) . ?
K1 O1 2.654(11) . ?
K1 O2 2.715(12) . ?
K2 C16 3.058(6) . ?
K2 C17 3.071(6) . ?
K2 C18 3.384(7) . ?
K2 C21 3.307(6) . ?
K2 C30 3.214(6) . ?
K2 C31 3.383(6) . ?
K2 C44 3.243(6) . ?
K2 C45 2.941(7) . ?
K2 C46 3.353(7) . ?
K2 C50 3.150(7) . ?
K2 O4 2.691(11) . ?
K2 O6 2.601(11) . ?
C1 C2 1.477(7) . ?
C1 C8 1.432(7) . ?
C2 C3 1.401(8) . ?
C2 C7 1.409(8) . ?
C3 C4 1.391(8) . ?
C4 C5 1.378(10) . ?
C5 C6 1.361(10) . ?
C6 C7 1.383(8) . ?
C8 C9 1.504(7) . ?
C8 C15 1.428(7) . ?
C9 C10 1.384(8) . ?
C9 C14 1.383(8) . ?
C10 C11 1.390(8) . ?
C11 C12 1.359(9) . ?
C12 C13 1.354(10) . ?
C13 C14 1.392(8) . ?
C15 C16 1.495(7) . ?
C15 C22 1.513(7) . ?
C16 C17 1.402(7) . ?
C16 C21 1.385(8) . ?
C17 C18 1.386(8) . ?
C18 C19 1.375(8) . ?
C19 C20 1.371(8) . ?
C20 C21 1.395(7) . ?
C22 C23 1.428(7) . ?
C22 C37 1.483(7) . ?
C23 C24 1.500(7) . ?
C23 C30 1.432(7) . ?
C24 C25 1.388(8) . ?
C24 C29 1.393(8) . ?
C25 C26 1.398(8) . ?
C26 C27 1.368(10) . ?
C27 C28 1.364(10) . ?
C28 C29 1.387(8) . ?
C30 C31 1.466(8) . ?
C31 C32 1.415(9) . ?
C31 C36 1.409(9) . ?
C32 C33 1.382(9) . ?
C33 C34 1.354(12) . ?
C34 C35 1.384(11) . ?
C35 C36 1.360(9) . ?
C37 C38 1.396(7) . ?
C37 C42 1.408(7) . ?
C38 C39 1.399(8) . ?
C39 C40 1.382(9) . ?
C40 C41 1.381(9) . ?
C41 C42 1.381(8) . ?
C43 C44 1.287(9) . ?
C43 C57 1.526(9) . ?
C43 C51 1.463(12) . ?
C44 C45 1.460(8) . ?
C45 C46 1.387(9) . ?
C45 C50 1.403(10) . ?
C46 C47 1.353(9) . ?
C47 C48 1.404(11) . ?
C48 C49 1.385(10) . ?
C49 C50 1.372(9) . ?
C63 C64 1.267(8) . ?
C63 C77 1.488(8) . ?
C63 C71 1.480(11) . ?
C64 C65 1.474(8) . ?
C65 C66 1.406(9) . ?
C65 C70 1.393(9) . ?
C66 C67 1.401(9) . ?
C67 C68 1.380(11) . ?
C68 C69 1.382(11) . ?
C69 C70 1.358(9) . ?
C60 C59 1.3900 . ?
C60 C61 1.3900 . ?
C59 C58 1.3900 . ?
C58 C57 1.3900 . ?
C57 C62 1.3900 . ?
C62 C61 1.3900 . ?
C78 C79 1.3900 . ?
C78 C77 1.3900 . ?
C79 C80 1.3900 . ?
C80 C81 1.3900 . ?
C81 C82 1.3900 . ?
C82 C77 1.3900 . ?
C51 C52 1.409(15) . ?
C51 C56 1.361(14) . ?
C52 C53 1.374(14) . ?
C53 C54 1.385(15) . ?
C54 C55 1.383(15) . ?
C55 C56 1.379(14) . ?
C71 C72 1.380(14) . ?
C71 C76 1.409(15) . ?
C72 C73 1.412(13) . ?
C73 C74 1.395(15) . ?
C74 C75 1.392(15) . ?
C75 C76 1.378(14) . ?
O1 C1AA 1.50(2) . ?
O1 C2AA 1.42(2) . ?
O4 C7AA 1.49(3) . ?
O4 C9AA 1.35(2) . ?
O6 C8AA 1.47(3) . ?
O6 C0BA 1.42(2) . ?
C1AA C5AA 1.38(2) . ?
C2AA C6AA 1.74(3) . ?
C3AA C9AA 1.46(3) . ?
C7AA C4AA 1.78(3) . ?
C8AA C5BA 1.09(4) . ?
C0BA C1BA 1.32(3) . ?
O2 C0AA 1.51(3) . ?
O2 C3BA 1.70(3) . ?
C0AA C2BA 1.21(3) . ?
C3BA C4BA 1.65(3) . ?
