#------------------------------------------------------------------------------
#$Date: 2025-08-06 01:04:50 +0300 (Wed, 06 Aug 2025) $
#$Revision: 301597 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/89/7718950.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_7718950
loop_
_publ_author_name
'Noor, Sadia'
'Stegman, Samantha'
'Palmer, Jacob B.'
'Dolinar, Brian S.'
_publ_section_title
;
 Unquenched orbital angular momentum in quasi-linear two-coordinate
 transition metal complexes featuring sterically bulky carbazole ligands.
;
_journal_issue                   30
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11495
_journal_page_last               11499
_journal_paper_doi               10.1039/d5dt00782h
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'C92 H88 Mn N2'
_chemical_formula_sum            'C92 H88 Mn N2'
_chemical_formula_weight         1276.58
_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
_audit_creation_date             2023-02-21
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2025-03-19 deposited with the CCDC.	2025-06-23 downloaded from the CCDC.
;
_cell_angle_alpha                98.369(2)
_cell_angle_beta                 101.632(2)
_cell_angle_gamma                95.547(2)
_cell_formula_units_Z            2
_cell_length_a                   11.8910(4)
_cell_length_b                   12.5457(4)
_cell_length_c                   24.7931(8)
_cell_measurement_reflns_used    9987
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      26.26
_cell_measurement_theta_min      2.55
_cell_volume                     3553.7(2)
_computing_cell_refinement       'SAINT V8.40B (Bruker AXS, 2016)'
_computing_data_reduction        'SAINT V8.40B (Bruker AXS, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'PHOTON II CMOS area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8-Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_collimation    'focusing mirrors'
_diffrn_radiation_monochromator  'Triumph Monochromator'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_reflns_av_R_equivalents  0.1047
_diffrn_reflns_av_unetI/netI     0.0615
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            92341
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.435
_diffrn_reflns_theta_min         2.374
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_type              'sealed tube'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.235
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8962
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0752 before and 0.0653 after correction.
The Ratio of minimum to maximum transmission is 0.8962.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.193
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1358
_exptl_crystal_size_max          0.266
_exptl_crystal_size_mid          0.118
_exptl_crystal_size_min          0.089
_refine_diff_density_max         0.297
_refine_diff_density_min         -0.532
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     948
_refine_ls_number_reflns         14557
_refine_ls_number_restraints     216
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0888
_refine_ls_R_factor_gt           0.0573
_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)+(0.0342P)²+3.0136P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1089
_refine_ls_wR_factor_ref         0.1190
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10650
_reflns_number_total             14557
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5dt00782h2.cif
_cod_data_source_block           2-Mn
_cod_depositor_comments
'Adding full bibliography for 7718947--7718950.cif.'
_cod_database_code               7718950
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.979
_shelx_estimated_absorpt_t_min   0.940
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
C76 \\sim C77 \\sim C78 \\sim C79 \\sim C76A \\sim C77A \\sim C78A \\sim C79A:
within 1.7A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 1.7A
C26 \\sim C27 \\sim C28 \\sim C29 \\sim C26A \\sim C27A \\sim C28A \\sim C29A:
within 1.7A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 1.7A
3. Same fragment restrains
{C26A, C27A, C28A, C29A} sigma for 1-2: 0.01, 1-3: 0.02
{C76, C77, C78, C79} sigma for 1-2: 0.01, 1-3: 0.02
{C76A, C77A, C78A, C79A} sigma for 1-2: 0.01, 1-3: 0.02
as in
{C26, C27, C28, C29}
4. Others
 Sof(C26A)=Sof(C27A)=Sof(H27D)=Sof(H27E)=Sof(H27F)=Sof(C28A)=Sof(H28D)=
 Sof(H28E)=Sof(H28F)=Sof(C29A)=Sof(H29D)=Sof(H29E)=Sof(H29F)=1-FVAR(1)
 Sof(C26)=Sof(C27)=Sof(H27A)=Sof(H27B)=Sof(H27C)=Sof(C28)=Sof(H28A)=Sof(H28B)=
 Sof(H28C)=Sof(C29)=Sof(H29A)=Sof(H29B)=Sof(H29C)=FVAR(1)
 Sof(C76A)=Sof(C77A)=Sof(H77D)=Sof(H77E)=Sof(H77F)=Sof(C78A)=Sof(H78D)=
 Sof(H78E)=Sof(H78F)=Sof(C79A)=Sof(H79D)=Sof(H79E)=Sof(H79F)=1-FVAR(2)
 Sof(C76)=Sof(C77)=Sof(H77A)=Sof(H77B)=Sof(H77C)=Sof(C78)=Sof(H78A)=Sof(H78B)=
 Sof(H78C)=Sof(C79)=Sof(H79A)=Sof(H79B)=Sof(H79C)=FVAR(2)
5.a Ternary CH refined with riding coordinates:
 C13(H13), C34(H34), C59(H59), C80(H80)
5.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C8(H8), C10(H10), C15(H15), C16(H16), C17(H17), C18(H18),
 C19(H19), C21(H21), C22(H22), C23(H23), C24(H24), C25(H25), C36(H36), C37(H37),
  C38(H38), C39(H39), C40(H40), C42(H42), C43(H43), C44(H44), C45(H45),
 C46(H46), C49(H49), C51(H51), C54(H54), C56(H56), C61(H61), C62(H62), C63(H63),
  C64(H64), C65(H65), C67(H67), C68(H68), C69(H69), C70(H70), C71(H71),
 C82(H82), C83(H83), C84(H84), C85(H85), C86(H86), C88(H88), C89(H89), C90(H90),
  C91(H91), C92(H92)
5.c Idealised Me refined as rotating group:
 C31(H31A,H31B,H31C), C32(H32A,H32B,H32C), C33(H33A,H33B,H33C), C73(H73A,H73B,
 H73C), C74(H74A,H74B,H74C), C75(H75A,H75B,H75C), C27(H27A,H27B,H27C), C28(H28A,
 H28B,H28C), C29(H29A,H29B,H29C), C77(H77A,H77B,H77C), C78(H78A,H78B,H78C),
 C79(H79A,H79B,H79C), C27A(H27D,H27E,H27F), C28A(H28D,H28E,H28F), C29A(H29D,
 H29E,H29F), C77A(H77D,H77E,H77F), C78A(H78D,H78E,H78F), C79A(H79D,H79E,H79F)
;
_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 0.51088(3) 0.76238(3) 0.75130(2) 0.01857(9) Uani 1 1 d . . . . .
N1 N 0.45294(16) 0.70765(16) 0.66845(8) 0.0182(4) Uani 1 1 d . . . . .
N2 N 0.45633(16) 0.77770(15) 0.82418(8) 0.0165(4) Uani 1 1 d . . . . .
C1 C 0.3839(2) 0.76808(19) 0.63463(10) 0.0201(5) Uani 1 1 d . . . . .
C2 C 0.2888(2) 0.8211(2) 0.64452(10) 0.0226(5) Uani 1 1 d . . . . .
C3 C 0.2444(2) 0.8848(2) 0.60597(11) 0.0279(6) Uani 1 1 d . . . . .
H3 H 0.184231 0.925282 0.613581 0.033 Uiso 1 1 calc R U . . .
C4 C 0.2828(2) 0.8934(2) 0.55616(11) 0.0287(6) Uani 1 1 d . . . . .
C5 C 0.3678(2) 0.8318(2) 0.54467(10) 0.0255(6) Uani 1 1 d . . . . .
H5 H 0.391972 0.830859 0.510359 0.031 Uiso 1 1 calc R U . . .
C6 C 0.4182(2) 0.77090(19) 0.58353(10) 0.0202(5) Uani 1 1 d . . . . .
C7 C 0.5108(2) 0.70507(19) 0.58371(10) 0.0198(5) Uani 1 1 d . . . . .
C8 C 0.5739(2) 0.67478(19) 0.54364(10) 0.0206(5) Uani 1 1 d . . . . .
H8 H 0.559563 0.700655 0.509051 0.025 Uiso 1 1 calc R U . . .
C9 C 0.6579(2) 0.60652(19) 0.55456(10) 0.0203(5) Uani 1 1 d . . . . .
C10 C 0.6764(2) 0.57214(19) 0.60681(10) 0.0199(5) Uani 1 1 d . . . . .
H10 H 0.735156 0.526979 0.614861 0.024 Uiso 1 1 calc R U . . .
C11 C 0.6140(2) 0.60007(18) 0.64748(10) 0.0182(5) Uani 1 1 d . . . . .
C12 C 0.52957(19) 0.66858(18) 0.63577(9) 0.0173(5) Uani 1 1 d . . . . .
C13 C 0.2290(2) 0.7965(2) 0.69143(10) 0.0232(5) Uani 1 1 d . . . . .
H13 H 0.291653 0.796190 0.725035 0.028 Uiso 1 1 calc R U . . .
C14 C 0.1508(2) 0.8781(2) 0.70885(11) 0.0246(5) Uani 1 1 d . . . . .
C15 C 0.1788(2) 0.9410(2) 0.76167(11) 0.0284(6) Uani 1 1 d . . . . .
H15 H 0.250780 0.937643 0.785914 0.034 Uiso 1 1 calc R U . . .
C16 C 0.1030(3) 1.0089(2) 0.77972(13) 0.0390(7) Uani 1 1 d . . . . .
H16 H 0.122391 1.049448 0.816533 0.047 Uiso 1 1 calc R U . . .
C17 C -0.0001(3) 1.0174(2) 0.74438(14) 0.0388(7) Uani 1 1 d . . . . .
H17 H -0.050994 1.065127 0.756316 0.047 Uiso 1 1 calc R U . . .
C18 C -0.0285(2) 0.9561(2) 0.69162(13) 0.0348(7) Uani 1 1 d . . . . .
H18 H -0.098669 0.962685 0.666829 0.042 Uiso 1 1 calc R U . . .
C19 C 0.0444(2) 0.8848(2) 0.67434(11) 0.0294(6) Uani 1 1 d . . . . .
H19 H 0.021585 0.840088 0.638602 0.035 Uiso 1 1 calc R U . . .
C20 C 0.1599(2) 0.6828(2) 0.67654(10) 0.0236(5) Uani 1 1 d . . . . .
C21 C 0.1221(2) 0.6360(2) 0.71848(11) 0.0253(6) Uani 1 1 d . . . . .
H21 H 0.144454 0.672799 0.756035 0.030 Uiso 1 1 calc R U . . .
C22 C 0.0530(2) 0.5373(2) 0.70638(11) 0.0304(6) Uani 1 1 d . . . . .
H22 H 0.028150 0.506718 0.735562 0.036 Uiso 1 1 calc R U . . .
C23 C 0.0193(2) 0.4823(2) 0.65180(12) 0.0329(6) Uani 1 1 d . . . . .
H23 H -0.029121 0.414532 0.643201 0.040 Uiso 1 1 calc R U . . .
C24 C 0.0577(2) 0.5279(2) 0.61006(12) 0.0336(6) Uani 1 1 d . . . . .
H24 H 0.036159 0.490541 0.572594 0.040 Uiso 1 1 calc R U . . .
C25 C 0.1273(2) 0.6275(2) 0.62228(11) 0.0275(6) Uani 1 1 d . . . . .
H25 H 0.152565 0.657822 0.593150 0.033 Uiso 1 1 calc R U . . .
C30 C 0.7301(2) 0.5718(2) 0.51210(10) 0.0243(5) Uani 1 1 d . . . . .
C31 C 0.7647(2) 0.4583(2) 0.51670(11) 0.0297(6) Uani 1 1 d . . . . .
H31A H 0.815999 0.460262 0.553216 0.045 Uiso 1 1 calc R U . . .
H31B H 0.805172 0.435574 0.487072 0.045 Uiso 1 1 calc R U . . .
H31C H 0.695100 0.406644 0.512739 0.045 Uiso 1 1 calc R U . . .
C32 C 0.8401(2) 0.6555(2) 0.52431(12) 0.0335(6) Uani 1 1 d . . . . .
H32A H 0.884232 0.656492 0.562354 0.050 Uiso 1 1 calc R U . . .
H32B H 0.817962 0.727783 0.520767 0.050 Uiso 1 1 calc R U . . .
H32C H 0.888052 0.635192 0.497558 0.050 Uiso 1 1 calc R U . . .
C33 C 0.6621(3) 0.5685(3) 0.45236(11) 0.0359(7) Uani 1 1 d . . . . .
H33A H 0.704424 0.534567 0.425849 0.054 Uiso 1 1 calc R U . . .
H33B H 0.652462 0.642713 0.445982 0.054 Uiso 1 1 calc R U . . .
H33C H 0.585789 0.526176 0.446981 0.054 Uiso 1 1 calc R U . . .
C34 C 0.6398(2) 0.55831(19) 0.70276(9) 0.0184(5) Uani 1 1 d . . . . .
H34 H 0.565567 0.552074 0.715849 0.022 Uiso 1 1 calc R U . . .
C35 C 0.7261(2) 0.64074(18) 0.74727(10) 0.0180(5) Uani 1 1 d . . . . .
C36 C 0.8280(2) 0.68919(19) 0.73551(10) 0.0210(5) Uani 1 1 d . . . . .
H36 H 0.842381 0.672949 0.699077 0.025 Uiso 1 1 calc R U . . .
C37 C 0.9075(2) 0.76054(19) 0.77671(10) 0.0229(5) Uani 1 1 d . . . . .
H37 H 0.976718 0.791978 0.768512 0.028 Uiso 1 1 calc R U . . .
C38 C 0.8866(2) 0.7865(2) 0.83009(11) 0.0248(5) Uani 1 1 d . . . . .
H38 H 0.940795 0.836386 0.858037 0.030 Uiso 1 1 calc R U . . .
C39 C 0.7867(2) 0.7393(2) 0.84220(10) 0.0236(5) Uani 1 1 d . . . . .
H39 H 0.772496 0.756305 0.878627 0.028 Uiso 1 1 calc R U . . .
C40 C 0.7071(2) 0.66704(19) 0.80109(10) 0.0200(5) Uani 1 1 d . . . . .
H40 H 0.638641 0.635053 0.809763 0.024 Uiso 1 1 calc R U . . .
C41 C 0.6762(2) 0.44440(19) 0.69573(10) 0.0199(5) Uani 1 1 d . . . . .
C42 C 0.7792(2) 0.4194(2) 0.72476(10) 0.0238(5) Uani 1 1 d . . . . .
H42 H 0.830352 0.474234 0.751307 0.029 Uiso 1 1 calc R U . . .
C43 C 0.8094(2) 0.3146(2) 0.71569(11) 0.0293(6) Uani 1 1 d . . . . .
H43 H 0.880689 0.298815 0.736094 0.035 Uiso 1 1 calc R U . . .
C44 C 0.7371(3) 0.2344(2) 0.67762(12) 0.0344(7) Uani 1 1 d . . . . .
H44 H 0.758257 0.163326 0.670964 0.041 Uiso 1 1 calc R U . . .
C45 C 0.6321(3) 0.2583(2) 0.64885(12) 0.0373(7) Uani 1 1 d . . . . .
H45 H 0.580812 0.202929 0.622709 0.045 Uiso 1 1 calc R U . . .
C46 C 0.6020(2) 0.3616(2) 0.65790(11) 0.0301(6) Uani 1 1 d . . . . .
H46 H 0.529694 0.376548 0.638124 0.036 Uiso 1 1 calc R U . . .
C47 C 0.36447(19) 0.71337(18) 0.83745(9) 0.0168(5) Uani 1 1 d . . . . .
C48 C 0.3313(2) 0.60006(19) 0.82383(9) 0.0176(5) Uani 1 1 d . . . . .
C49 C 0.2407(2) 0.55718(19) 0.84526(10) 0.0194(5) Uani 1 1 d . . . . .
H49 H 0.216482 0.481141 0.835719 0.023 Uiso 1 1 calc R U . . .
C50 C 0.1825(2) 0.61908(19) 0.88013(9) 0.0188(5) Uani 1 1 d . . . . .
C51 C 0.2169(2) 0.73003(19) 0.89342(10) 0.0193(5) Uani 1 1 d . . . . .
H51 H 0.179088 0.774366 0.916628 0.023 Uiso 1 1 calc R U . . .
C52 C 0.3072(2) 0.77677(19) 0.87270(9) 0.0184(5) Uani 1 1 d . . . . .
C53 C 0.3675(2) 0.88536(19) 0.88368(9) 0.0181(5) Uani 1 1 d . . . . .
C54 C 0.3546(2) 0.98164(19) 0.91734(10) 0.0211(5) Uani 1 1 d . . . . .
H54 H 0.293148 0.982964 0.936582 0.025 Uiso 1 1 calc R U . . .
C55 C 0.4315(2) 1.07457(19) 0.92244(10) 0.0217(5) Uani 1 1 d . . . . .
C56 C 0.5237(2) 1.06755(19) 0.89461(10) 0.0219(5) Uani 1 1 d . . . . .
H56 H 0.577451 1.130827 0.898505 0.026 Uiso 1 1 calc R U . . .
C57 C 0.5401(2) 0.97377(18) 0.86204(10) 0.0188(5) Uani 1 1 d . . . . .
C58 C 0.4586(2) 0.88115(18) 0.85504(9) 0.0173(5) Uani 1 1 d . . . . .
C59 C 0.4004(2) 0.52520(18) 0.79327(10) 0.0190(5) Uani 1 1 d . . . . .
H59 H 0.436476 0.569183 0.769159 0.023 Uiso 1 1 calc R U . . .
C60 C 0.3283(2) 0.42603(19) 0.75415(10) 0.0229(5) Uani 1 1 d . . . . .
C61 C 0.2978(2) 0.4242(2) 0.69707(11) 0.0292(6) Uani 1 1 d . . . . .
H61 H 0.320018 0.485956 0.681707 0.035 Uiso 1 1 calc R U . . .
C62 C 0.2345(3) 0.3313(3) 0.66212(13) 0.0436(8) Uani 1 1 d . . . . .
H62 H 0.214231 0.329871 0.622919 0.052 Uiso 1 1 calc R U . . .
C63 C 0.2012(3) 0.2422(3) 0.68412(15) 0.0539(10) Uani 1 1 d . . . . .
H63 H 0.157371 0.179616 0.660091 0.065 Uiso 1 1 calc R U . . .
C64 C 0.2308(3) 0.2429(3) 0.74023(16) 0.0535(9) Uani 1 1 d . . . . .
H64 H 0.207268 0.181228 0.755356 0.064 Uiso 1 1 calc R U . . .
C65 C 0.2952(3) 0.3339(2) 0.77499(13) 0.0370(7) Uani 1 1 d . . . . .
H65 H 0.317227 0.333349 0.813962 0.044 Uiso 1 1 calc R U . . .
C66 C 0.5008(2) 0.49097(19) 0.83364(10) 0.0207(5) Uani 1 1 d . . . . .
C67 C 0.5650(2) 0.4122(2) 0.81368(11) 0.0253(6) Uani 1 1 d . . . . .
H67 H 0.543824 0.378248 0.775596 0.030 Uiso 1 1 calc R U . . .
C68 C 0.6584(2) 0.3832(2) 0.84852(12) 0.0329(6) Uani 1 1 d . . . . .
H68 H 0.701322 0.330012 0.834143 0.039 Uiso 1 1 calc R U . . .
C69 C 0.6903(2) 0.4305(2) 0.90411(12) 0.0366(7) Uani 1 1 d . . . . .
H69 H 0.754653 0.410110 0.928064 0.044 Uiso 1 1 calc R U . . .
C70 C 0.6278(2) 0.5077(2) 0.92439(12) 0.0349(7) Uani 1 1 d . . . . .
H70 H 0.649104 0.540402 0.962657 0.042 Uiso 1 1 calc R U . . .
C71 C 0.5337(2) 0.5385(2) 0.88959(10) 0.0265(6) Uani 1 1 d . . . . .
H71 H 0.491803 0.592295 0.904197 0.032 Uiso 1 1 calc R U . . .
C72 C 0.0879(2) 0.5607(2) 0.90348(10) 0.0223(5) Uani 1 1 d . . . . .
C73 C 0.1372(2) 0.4715(2) 0.93398(11) 0.0320(6) Uani 1 1 d . . . . .
H73A H 0.161938 0.417647 0.907501 0.048 Uiso 1 1 calc R U . . .
H73B H 0.077417 0.435914 0.949783 0.048 Uiso 1 1 calc R U . . .
H73C H 0.203767 0.503971 0.964093 0.048 Uiso 1 1 calc R U . . .
C74 C -0.0134(2) 0.5089(2) 0.85516(11) 0.0268(6) Uani 1 1 d . . . . .
H74A H -0.044589 0.565513 0.835393 0.040 Uiso 1 1 calc R U . . .
H74B H -0.074187 0.472226 0.869941 0.040 Uiso 1 1 calc R U . . .
H74C H 0.013770 0.455928 0.829237 0.040 Uiso 1 1 calc R U . . .
C75 C 0.0419(2) 0.6384(2) 0.94487(11) 0.0290(6) Uani 1 1 d . . . . .
H75A H 0.105082 0.670124 0.976805 0.043 Uiso 1 1 calc R U . . .
H75B H -0.019403 0.598363 0.957929 0.043 Uiso 1 1 calc R U . . .
H75C H 0.010555 0.696448 0.926374 0.043 Uiso 1 1 calc R U . . .
C80 C 0.6419(2) 0.96646(19) 0.83388(10) 0.0203(5) Uani 1 1 d . . . . .
H80 H 0.664923 0.892545 0.836716 0.024 Uiso 1 1 calc R U . . .
C81 C 0.7496(2) 1.04604(19) 0.86288(10) 0.0218(5) Uani 1 1 d . . . . .
C82 C 0.8066(2) 1.0345(2) 0.91627(11) 0.0329(6) Uani 1 1 d . . . . .
H82 H 0.775770 0.979975 0.934084 0.039 Uiso 1 1 calc R U . . .
C83 C 0.9074(3) 1.1013(2) 0.94362(13) 0.0386(7) Uani 1 1 d . . . . .
H83 H 0.945361 1.091941 0.979866 0.046 Uiso 1 1 calc R U . . .
C84 C 0.9532(2) 1.1813(2) 0.91872(13) 0.0358(7) Uani 1 1 d . . . . .
H84 H 1.022502 1.227123 0.937587 0.043 Uiso 1 1 calc R U . . .
C85 C 0.8975(2) 1.1942(2) 0.86614(12) 0.0324(6) Uani 1 1 d . . . . .
H85 H 0.928394 1.249358 0.848722 0.039 Uiso 1 1 calc R U . . .
C86 C 0.7962(2) 1.1267(2) 0.83834(11) 0.0261(6) Uani 1 1 d . . . . .
H86 H 0.758638 1.136257 0.802058 0.031 Uiso 1 1 calc R U . . .
C87 C 0.6068(2) 0.96894(19) 0.77147(10) 0.0213(5) Uani 1 1 d . . . . .
C88 C 0.6690(2) 0.91801(19) 0.73528(11) 0.0243(5) Uani 1 1 d . . . . .
H88 H 0.728501 0.877465 0.749362 0.029 Uiso 1 1 calc R U . . .
C89 C 0.6447(2) 0.9261(2) 0.67885(11) 0.0277(6) Uani 1 1 d . . . . .
H89 H 0.686889 0.890258 0.654548 0.033 Uiso 1 1 calc R U . . .
C90 C 0.5601(2) 0.9856(2) 0.65818(11) 0.0324(6) Uani 1 1 d . . . . .
H90 H 0.544773 0.992382 0.619798 0.039 Uiso 1 1 calc R U . . .
C91 C 0.4966(2) 1.0362(2) 0.69358(12) 0.0326(6) Uani 1 1 d . . . . .
H91 H 0.437725 1.077125 0.679168 0.039 Uiso 1 1 calc R U . . .
C92 C 0.5186(2) 1.0273(2) 0.74961(11) 0.0268(6) Uani 1 1 d . . . . .
H92 H 0.473880 1.060764 0.773309 0.032 Uiso 1 1 calc R U . . .
C26 C 0.2315(4) 0.9668(4) 0.5149(2) 0.0368(12) Uani 0.788(8) 1 d D U P A 1
C27 C 0.1567(5) 0.8900(4) 0.46344(18) 0.0647(17) Uani 0.788(8) 1 d D U P A 1
H27A H 0.205460 0.842343 0.446540 0.097 Uiso 0.788(8) 1 calc R U P A 1
H27B H 0.121241 0.932904 0.436164 0.097 Uiso 0.788(8) 1 calc R U P A 1
H27C H 0.095912 0.845813 0.474827 0.097 Uiso 0.788(8) 1 calc R U P A 1
C28 C 0.3279(4) 1.0345(5) 0.4975(3) 0.068(2) Uani 0.788(8) 1 d D U P A 1
H28A H 0.375494 1.083160 0.530367 0.102 Uiso 0.788(8) 1 calc R U P A 1
H28B H 0.293509 1.077611 0.470038 0.102 Uiso 0.788(8) 1 calc R U P A 1
H28C H 0.376269 0.986075 0.480873 0.102 Uiso 0.788(8) 1 calc R U P A 1
C29 C 0.1552(4) 1.0435(4) 0.5388(2) 0.0404(12) Uani 0.788(8) 1 d D U P A 1
H29A H 0.090741 1.001068 0.548488 0.061 Uiso 0.788(8) 1 calc R U P A 1
H29B H 0.124614 1.087262 0.510892 0.061 Uiso 0.788(8) 1 calc R U P A 1
H29C H 0.201054 1.091461 0.572372 0.061 Uiso 0.788(8) 1 calc R U P A 1
C76 C 0.4217(3) 1.1836(3) 0.95694(18) 0.0243(8) Uani 0.833(6) 1 d D U P B 1
C77 C 0.3447(5) 1.1688(5) 0.9986(2) 0.0480(15) Uani 0.833(6) 1 d D U P B 1
H77A H 0.265047 1.142467 0.978170 0.072 Uiso 0.833(6) 1 calc R U P B 1
H77B H 0.346501 1.238559 1.022565 0.072 Uiso 0.833(6) 1 calc R U P B 1
H77C H 0.373345 1.115829 1.021665 0.072 Uiso 0.833(6) 1 calc R U P B 1
C78 C 0.3700(4) 1.2559(3) 0.91610(15) 0.0390(10) Uani 0.833(6) 1 d D U P B 1
H78A H 0.421434 1.267396 0.890583 0.059 Uiso 0.833(6) 1 calc R U P B 1
H78B H 0.361673 1.326154 0.937071 0.059 Uiso 0.833(6) 1 calc R U P B 1
H78C H 0.293880 1.220516 0.894568 0.059 Uiso 0.833(6) 1 calc R U P B 1
C79 C 0.5401(3) 1.2412(3) 0.98992(15) 0.0348(9) Uani 0.833(6) 1 d D U P B 1
H79A H 0.578500 1.192776 1.013242 0.052 Uiso 0.833(6) 1 calc R U P B 1
H79B H 0.529896 1.307416 1.013757 0.052 Uiso 0.833(6) 1 calc R U P B 1
H79C H 0.587771 1.260183 0.963905 0.052 Uiso 0.833(6) 1 calc R U P B 1
C26A C 0.2198(15) 0.9475(15) 0.5112(7) 0.052(4) Uani 0.212(8) 1 d D U P A 2
C27A C 0.0975(16) 0.8886(17) 0.4851(9) 0.085(6) Uani 0.212(8) 1 d D U P A 2
H27D H 0.102467 0.814339 0.467762 0.127 Uiso 0.212(8) 1 calc R U P A 2
H27E H 0.058868 0.927584 0.456695 0.127 Uiso 0.212(8) 1 calc R U P A 2
H27F H 0.052899 0.886128 0.514244 0.127 Uiso 0.212(8) 1 calc R U P A 2
C28A C 0.2823(17) 0.9648(19) 0.4643(8) 0.061(4) Uani 0.212(8) 1 d D U P A 2
H28D H 0.364175 0.991483 0.480390 0.091 Uiso 0.212(8) 1 calc R U P A 2
H28E H 0.246823 1.018152 0.443480 0.091 Uiso 0.212(8) 1 calc R U P A 2
H28F H 0.275983 0.895709 0.438968 0.091 Uiso 0.212(8) 1 calc R U P A 2
C29A C 0.216(2) 1.0588(16) 0.5446(8) 0.069(5) Uani 0.212(8) 1 d D U P A 2
H29D H 0.193256 1.049864 0.579587 0.103 Uiso 0.212(8) 1 calc R U P A 2
H29E H 0.160108 1.096930 0.522635 0.103 Uiso 0.212(8) 1 calc R U P A 2
H29F H 0.293170 1.101299 0.552854 0.103 Uiso 0.212(8) 1 calc R U P A 2
C76A C 0.3992(13) 1.1812(15) 0.9548(8) 0.034(4) Uani 0.167(6) 1 d D U P B 2
C77A C 0.388(2) 1.161(2) 1.0131(9) 0.038(5) Uani 0.167(6) 1 d D U P B 2
H77D H 0.317551 1.111173 1.009967 0.057 Uiso 0.167(6) 1 calc R U P B 2
H77E H 0.385281 1.229602 1.036620 0.057 Uiso 0.167(6) 1 calc R U P B 2
H77F H 0.455667 1.127795 1.029835 0.057 Uiso 0.167(6) 1 calc R U P B 2
C78A C 0.2856(14) 1.2166(13) 0.9261(7) 0.038(4) Uani 0.167(6) 1 d D U P B 2
H78D H 0.280532 1.207346 0.885745 0.056 Uiso 0.167(6) 1 calc R U P B 2
H78E H 0.283468 1.293094 0.940688 0.056 Uiso 0.167(6) 1 calc R U P B 2
H78F H 0.220113 1.171814 0.933639 0.056 Uiso 0.167(6) 1 calc R U P B 2
C79A C 0.4955(15) 1.2740(15) 0.9598(8) 0.044(4) Uani 0.167(6) 1 d D U P B 2
H79D H 0.570784 1.249017 0.971577 0.066 Uiso 0.167(6) 1 calc R U P B 2
H79E H 0.486758 1.334953 0.987552 0.066 Uiso 0.167(6) 1 calc R U P B 2
H79F H 0.490770 1.297520 0.923519 0.066 Uiso 0.167(6) 1 calc R U P B 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'
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'
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
N1 Mn1 N2 141.36(8) . . ?
C1 N1 Mn1 120.63(15) . . ?
C1 N1 C12 104.44(18) . . ?
C12 N1 Mn1 120.22(15) . . ?
C47 N2 Mn1 127.82(15) . . ?
C58 N2 Mn1 120.01(14) . . ?
C58 N2 C47 104.32(18) . . ?
N1 C1 C2 129.6(2) . . ?
N1 C1 C6 111.6(2) . . ?
C6 C1 C2 118.7(2) . . ?
C1 C2 C13 120.4(2) . . ?
C3 C2 C1 116.9(2) . . ?
C3 C2 C13 122.2(2) . . ?
C2 C3 H3 117.8 . . ?
C2 C3 C4 124.4(2) . . ?
C4 C3 H3 117.8 . . ?
C3 C4 C26 122.4(3) . . ?
C3 C4 C26A 122.6(6) . . ?
C5 C4 C3 117.3(2) . . ?
C5 C4 C26 120.3(3) . . ?
C5 C4 C26A 118.9(6) . . ?
C4 C5 H5 120.1 . . ?
C4 C5 C6 119.8(2) . . ?
C6 C5 H5 120.1 . . ?
C1 C6 C7 106.3(2) . . ?
C5 C6 C1 122.2(2) . . ?
C5 C6 C7 131.4(2) . . ?
C8 C7 C6 131.8(2) . . ?
C8 C7 C12 122.0(2) . . ?
C12 C7 C6 106.1(2) . . ?
C7 C8 H8 120.2 . . ?
C9 C8 C7 119.6(2) . . ?
C9 C8 H8 120.2 . . ?
C8 C9 C10 117.6(2) . . ?
C8 C9 C30 121.5(2) . . ?
C10 C9 C30 120.9(2) . . ?
C9 C10 H10 117.9 . . ?
C11 C10 C9 124.2(2) . . ?
C11 C10 H10 117.9 . . ?
C10 C11 C12 117.5(2) . . ?
C10 C11 C34 120.4(2) . . ?
C12 C11 C34 122.1(2) . . ?
N1 C12 C7 111.4(2) . . ?
C11 C12 N1 129.4(2) . . ?
C11 C12 C7 119.1(2) . . ?
C2 C13 H13 106.9 . . ?
C14 C13 C2 115.8(2) . . ?
C14 C13 H13 106.9 . . ?
C14 C13 C20 108.9(2) . . ?
C20 C13 C2 110.9(2) . . ?
C20 C13 H13 106.9 . . ?
C15 C14 C13 120.5(2) . . ?
C15 C14 C19 118.1(2) . . ?
C19 C14 C13 121.1(2) . . ?
C14 C15 H15 119.5 . . ?
C14 C15 C16 121.0(3) . . ?
C16 C15 H15 119.5 . . ?
C15 C16 H16 119.9 . . ?
C17 C16 C15 120.3(3) . . ?
C17 C16 H16 119.9 . . ?
C16 C17 H17 120.4 . . ?
C18 C17 C16 119.3(3) . . ?
C18 C17 H17 120.4 . . ?
C17 C18 H18 119.7 . . ?
C17 C18 C19 120.6(3) . . ?
C19 C18 H18 119.7 . . ?
C14 C19 H19 119.7 . . ?
C18 C19 C14 120.7(3) . . ?
C18 C19 H19 119.7 . . ?
C21 C20 C13 119.1(2) . . ?
C25 C20 C13 122.2(2) . . ?
C25 C20 C21 118.5(2) . . ?
C20 C21 H21 119.4 . . ?
C22 C21 C20 121.1(2) . . ?
C22 C21 H21 119.4 . . ?
C21 C22 H22 119.8 . . ?
C21 C22 C23 120.3(2) . . ?
C23 C22 H22 119.8 . . ?
C22 C23 H23 120.6 . . ?
C24 C23 C22 118.8(3) . . ?
C24 C23 H23 120.6 . . ?
C23 C24 H24 119.6 . . ?
C23 C24 C25 120.9(3) . . ?
C25 C24 H24 119.6 . . ?
C20 C25 C24 120.4(2) . . ?
C20 C25 H25 119.8 . . ?
C24 C25 H25 119.8 . . ?
C9 C30 C31 111.1(2) . . ?
C9 C30 C32 107.8(2) . . ?
C9 C30 C33 111.0(2) . . ?
C31 C30 C32 109.5(2) . . ?
C33 C30 C31 107.8(2) . . ?
C33 C30 C32 109.6(2) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C30 C33 H33A 109.5 . . ?
C30 C33 H33B 109.5 . . ?
C30 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C11 C34 H34 106.7 . . ?
C11 C34 C35 110.91(19) . . ?
C11 C34 C41 111.93(19) . . ?
C35 C34 H34 106.7 . . ?
C41 C34 H34 106.7 . . ?
C41 C34 C35 113.44(19) . . ?
C36 C35 C34 120.9(2) . . ?
C40 C35 C34 120.7(2) . . ?
C40 C35 C36 118.4(2) . . ?
C35 C36 H36 119.8 . . ?
C37 C36 C35 120.4(2) . . ?
C37 C36 H36 119.8 . . ?
C36 C37 H37 119.8 . . ?
C36 C37 C38 120.4(2) . . ?
C38 C37 H37 119.8 . . ?
C37 C38 H38 120.2 . . ?
C39 C38 C37 119.7(2) . . ?
C39 C38 H38 120.2 . . ?
C38 C39 H39 120.0 . . ?
C38 C39 C40 120.0(2) . . ?
C40 C39 H39 120.0 . . ?
C35 C40 H40 119.5 . . ?
C39 C40 C35 121.0(2) . . ?
C39 C40 H40 119.5 . . ?
C42 C41 C34 123.3(2) . . ?
C42 C41 C46 118.2(2) . . ?
C46 C41 C34 118.5(2) . . ?
C41 C42 H42 119.5 . . ?
C41 C42 C43 120.9(2) . . ?
C43 C42 H42 119.5 . . ?
C42 C43 H43 119.8 . . ?
C44 C43 C42 120.5(3) . . ?
C44 C43 H43 119.8 . . ?
C43 C44 H44 120.5 . . ?
C43 C44 C45 119.0(3) . . ?
C45 C44 H44 120.5 . . ?
C44 C45 H45 119.7 . . ?
C46 C45 C44 120.6(3) . . ?
C46 C45 H45 119.7 . . ?
C41 C46 H46 119.6 . . ?
C45 C46 C41 120.8(3) . . ?
C45 C46 H46 119.6 . . ?
C48 C47 N2 129.4(2) . . ?
C48 C47 C52 119.3(2) . . ?
C52 C47 N2 111.13(19) . . ?
C47 C48 C59 121.9(2) . . ?
C49 C48 C47 117.1(2) . . ?
C49 C48 C59 120.5(2) . . ?
C48 C49 H49 117.9 . . ?
C48 C49 C50 124.2(2) . . ?
C50 C49 H49 117.9 . . ?
C49 C50 C72 119.0(2) . . ?
C51 C50 C49 117.8(2) . . ?
C51 C50 C72 123.1(2) . . ?
C50 C51 H51 120.0 . . ?
C50 C51 C52 120.0(2) . . ?
C52 C51 H51 120.0 . . ?
C47 C52 C53 106.4(2) . . ?
C51 C52 C47 121.5(2) . . ?
C51 C52 C53 131.9(2) . . ?
C54 C53 C52 132.8(2) . . ?
C54 C53 C58 121.1(2) . . ?
C58 C53 C52 106.0(2) . . ?
C53 C54 H54 120.0 . . ?
C55 C54 C53 119.9(2) . . ?
C55 C54 H54 120.0 . . ?
C54 C55 C56 117.9(2) . . ?
C54 C55 C76 123.3(3) . . ?
C54 C55 C76A 115.4(6) . . ?
C56 C55 C76 118.8(2) . . ?
C56 C55 C76A 126.4(7) . . ?
C55 C56 H56 118.2 . . ?
C57 C56 C55 123.6(2) . . ?
C57 C56 H56 118.2 . . ?
C56 C57 C58 118.1(2) . . ?
C56 C57 C80 123.0(2) . . ?
C58 C57 C80 119.0(2) . . ?
N2 C58 C53 112.0(2) . . ?
N2 C58 C57 128.6(2) . . ?
C57 C58 C53 119.3(2) . . ?
C48 C59 H59 106.2 . . ?
C48 C59 C60 114.9(2) . . ?
C48 C59 C66 111.97(19) . . ?
C60 C59 H59 106.2 . . ?
C60 C59 C66 110.62(19) . . ?
C66 C59 H59 106.2 . . ?
C61 C60 C59 121.1(2) . . ?
C61 C60 C65 118.4(2) . . ?
C65 C60 C59 120.5(2) . . ?
C60 C61 H61 120.1 . . ?
C60 C61 C62 119.9(3) . . ?
C62 C61 H61 120.1 . . ?
C61 C62 H62 119.8 . . ?
C63 C62 C61 120.3(3) . . ?
C63 C62 H62 119.8 . . ?
C62 C63 H63 119.8 . . ?
C64 C63 C62 120.4(3) . . ?
C64 C63 H63 119.8 . . ?
C63 C64 H64 120.2 . . ?
C63 C64 C65 119.6(3) . . ?
C65 C64 H64 120.2 . . ?
C60 C65 H65 119.3 . . ?
C64 C65 C60 121.4(3) . . ?
C64 C65 H65 119.3 . . ?
C67 C66 C59 119.7(2) . . ?
C71 C66 C59 122.2(2) . . ?
C71 C66 C67 118.1(2) . . ?
C66 C67 H67 119.6 . . ?
C68 C67 C66 120.9(2) . . ?
C68 C67 H67 119.6 . . ?
C67 C68 H68 119.7 . . ?
C67 C68 C69 120.7(3) . . ?
C69 C68 H68 119.7 . . ?
C68 C69 H69 120.4 . . ?
C70 C69 C68 119.1(3) . . ?
C70 C69 H69 120.4 . . ?
C69 C70 H70 119.6 . . ?
C69 C70 C71 120.9(3) . . ?
C71 C70 H70 119.6 . . ?
C66 C71 C70 120.4(2) . . ?
C66 C71 H71 119.8 . . ?
C70 C71 H71 119.8 . . ?
C50 C72 C73 109.7(2) . . ?
C74 C72 C50 109.27(19) . . ?
C74 C72 C73 109.2(2) . . ?
C75 C72 C50 112.2(2) . . ?
C75 C72 C73 108.0(2) . . ?
C75 C72 C74 108.4(2) . . ?
C72 C73 H73A 109.5 . . ?
C72 C73 H73B 109.5 . . ?
C72 C73 H73C 109.5 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C72 C74 H74A 109.5 . . ?
C72 C74 H74B 109.5 . . ?
C72 C74 H74C 109.5 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C72 C75 H75A 109.5 . . ?
C72 C75 H75B 109.5 . . ?
C72 C75 H75C 109.5 . . ?
H75A C75 H75B 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C57 C80 H80 105.5 . . ?
C57 C80 C81 114.7(2) . . ?
C57 C80 C87 112.0(2) . . ?
C81 C80 H80 105.5 . . ?
C81 C80 C87 112.72(19) . . ?
C87 C80 H80 105.5 . . ?
C82 C81 C80 118.4(2) . . ?
C86 C81 C80 123.5(2) . . ?
C86 C81 C82 118.1(2) . . ?
C81 C82 H82 119.5 . . ?
C83 C82 C81 120.9(3) . . ?
C83 C82 H82 119.5 . . ?
C82 C83 H83 119.8 . . ?
C84 C83 C82 120.5(3) . . ?
C84 C83 H83 119.8 . . ?
C83 C84 H84 120.4 . . ?
C83 C84 C85 119.3(3) . . ?
C85 C84 H84 120.4 . . ?
C84 C85 H85 119.8 . . ?
C84 C85 C86 120.4(3) . . ?
C86 C85 H85 119.8 . . ?
C81 C86 C85 120.8(3) . . ?
C81 C86 H86 119.6 . . ?
C85 C86 H86 119.6 . . ?
C88 C87 C80 119.4(2) . . ?
C88 C87 C92 118.6(2) . . ?
C92 C87 C80 121.8(2) . . ?
C87 C88 H88 119.7 . . ?
C89 C88 C87 120.7(2) . . ?
C89 C88 H88 119.7 . . ?
C88 C89 H89 119.9 . . ?
C90 C89 C88 120.2(2) . . ?
C90 C89 H89 119.9 . . ?
C89 C90 H90 120.0 . . ?
C89 C90 C91 119.9(3) . . ?
C91 C90 H90 120.0 . . ?
C90 C91 H91 119.8 . . ?
C92 C91 C90 120.4(3) . . ?
C92 C91 H91 119.8 . . ?
C87 C92 H92 119.9 . . ?
C91 C92 C87 120.2(2) . . ?
C91 C92 H92 119.9 . . ?
C27 C26 C4 106.4(4) . . ?
C28 C26 C4 110.8(4) . . ?
C28 C26 C27 109.6(4) . . ?
C29 C26 C4 113.0(3) . . ?
C29 C26 C27 108.5(4) . . ?
C29 C26 C28 108.5(4) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C26 C29 H29A 109.5 . . ?
C26 C29 H29B 109.5 . . ?
C26 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C55 C76 C78 107.6(3) . . ?
C77 C76 C55 111.4(3) . . ?
C77 C76 C78 110.0(4) . . ?
C79 C76 C55 111.8(3) . . ?
C79 C76 C77 107.9(3) . . ?
C79 C76 C78 108.2(3) . . ?
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 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 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 . . ?
C4 C26A C27A 112.3(13) . . ?
C4 C26A C28A 115.7(12) . . ?
C4 C26A C29A 100.7(13) . . ?
C28A C26A C27A 108.7(11) . . ?
C29A C26A C27A 111.5(12) . . ?
C29A C26A C28A 107.8(11) . . ?
C26A C27A H27D 109.5 . . ?
C26A C27A H27E 109.5 . . ?
C26A C27A H27F 109.5 . . ?
H27D C27A H27E 109.5 . . ?
H27D C27A H27F 109.5 . . ?
H27E C27A H27F 109.5 . . ?
C26A C28A H28D 109.5 . . ?
C26A C28A H28E 109.5 . . ?
C26A C28A H28F 109.5 . . ?
H28D C28A H28E 109.5 . . ?
H28D C28A H28F 109.5 . . ?
H28E C28A H28F 109.5 . . ?
C26A C29A H29D 109.5 . . ?
C26A C29A H29E 109.5 . . ?
C26A C29A H29F 109.5 . . ?
H29D C29A H29E 109.5 . . ?
H29D C29A H29F 109.5 . . ?
H29E C29A H29F 109.5 . . ?
C77A C76A C55 108.0(15) . . ?
C77A C76A C78A 108.4(11) . . ?
C78A C76A C55 114.0(13) . . ?
C79A C76A C55 108.8(13) . . ?
C79A C76A C77A 109.9(12) . . ?
C79A C76A C78A 107.6(11) . . ?
C76A C77A H77D 109.5 . . ?
C76A C77A H77E 109.5 . . ?
C76A C77A H77F 109.5 . . ?
H77D C77A H77E 109.5 . . ?
H77D C77A H77F 109.5 . . ?
H77E C77A H77F 109.5 . . ?
C76A C78A H78D 109.5 . . ?
C76A C78A H78E 109.5 . . ?
C76A C78A H78F 109.5 . . ?
H78D C78A H78E 109.5 . . ?
H78D C78A H78F 109.5 . . ?
H78E C78A H78F 109.5 . . ?
C76A C79A H79D 109.5 . . ?
C76A C79A H79E 109.5 . . ?
C76A C79A H79F 109.5 . . ?
H79D C79A H79E 109.5 . . ?
H79D C79A H79F 109.5 . . ?
H79E C79A H79F 109.5 . . ?
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 N1 2.0230(19) . ?
Mn1 N2 2.0292(19) . ?
N1 C1 1.407(3) . ?
N1 C12 1.413(3) . ?
N2 C47 1.416(3) . ?
N2 C58 1.402(3) . ?
C1 C2 1.412(3) . ?
C1 C6 1.411(3) . ?
C2 C3 1.389(3) . ?
C2 C13 1.532(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.415(4) . ?
C4 C5 1.381(4) . ?
C4 C26 1.547(6) . ?
C4 C26A 1.50(2) . ?
C5 H5 0.9500 . ?
C5 C6 1.393(3) . ?
C6 C7 1.439(3) . ?
C7 C8 1.393(3) . ?
C7 C12 1.414(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.389(3) . ?
C9 C10 1.407(3) . ?
C9 C30 1.529(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.392(3) . ?
C11 C12 1.398(3) . ?
C11 C34 1.522(3) . ?
C13 H13 1.0000 . ?
C13 C14 1.523(3) . ?
C13 C20 1.531(4) . ?
C14 C15 1.386(4) . ?
C14 C19 1.394(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.392(4) . ?
C16 H16 0.9500 . ?
C16 C17 1.379(4) . ?
C17 H17 0.9500 . ?
C17 C18 1.377(4) . ?
C18 H18 0.9500 . ?
C18 C19 1.386(4) . ?
C19 H19 0.9500 . ?
C20 C21 1.394(3) . ?
C20 C25 1.381(4) . ?
C21 H21 0.9500 . ?
C21 C22 1.376(4) . ?
C22 H22 0.9500 . ?
C22 C23 1.387(4) . ?
C23 H23 0.9500 . ?
C23 C24 1.386(4) . ?
C24 H24 0.9500 . ?
C24 C25 1.388(4) . ?
C25 H25 0.9500 . ?
C30 C31 1.534(4) . ?
C30 C32 1.545(4) . ?
C30 C33 1.530(4) . ?
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 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34 1.0000 . ?
C34 C35 1.532(3) . ?
C34 C41 1.529(3) . ?
C35 C36 1.404(3) . ?
C35 C40 1.396(3) . ?
C36 H36 0.9500 . ?
C36 C37 1.386(3) . ?
C37 H37 0.9500 . ?
C37 C38 1.394(4) . ?
C38 H38 0.9500 . ?
C38 C39 1.382(4) . ?
C39 H39 0.9500 . ?
C39 C40 1.391(3) . ?
C40 H40 0.9500 . ?
C41 C42 1.380(3) . ?
C41 C46 1.394(3) . ?
C42 H42 0.9500 . ?
C42 C43 1.394(4) . ?
C43 H43 0.9500 . ?
C43 C44 1.368(4) . ?
C44 H44 0.9500 . ?
C44 C45 1.390(4) . ?
C45 H45 0.9500 . ?
C45 C46 1.377(4) . ?
C46 H46 0.9500 . ?
C47 C48 1.410(3) . ?
C47 C52 1.415(3) . ?
C48 C49 1.391(3) . ?
C48 C59 1.525(3) . ?
C49 H49 0.9500 . ?
C49 C50 1.406(3) . ?
C50 C51 1.384(3) . ?
C50 C72 1.537(3) . ?
C51 H51 0.9500 . ?
C51 C52 1.396(3) . ?
C52 C53 1.438(3) . ?
C53 C54 1.405(3) . ?
C53 C58 1.410(3) . ?
C54 H54 0.9500 . ?
C54 C55 1.384(3) . ?
C55 C56 1.412(3) . ?
C55 C76 1.531(5) . ?
C55 C76A 1.58(2) . ?
C56 H56 0.9500 . ?
C56 C57 1.380(3) . ?
C57 C58 1.406(3) . ?
C57 C80 1.518(3) . ?
C59 H59 1.0000 . ?
C59 C60 1.527(3) . ?
C59 C66 1.535(3) . ?
C60 C61 1.385(4) . ?
C60 C65 1.388(4) . ?
C61 H61 0.9500 . ?
C61 C62 1.396(4) . ?
C62 H62 0.9500 . ?
C62 C63 1.372(5) . ?
C63 H63 0.9500 . ?
C63 C64 1.363(5) . ?
C64 H64 0.9500 . ?
C64 C65 1.382(4) . ?
C65 H65 0.9500 . ?
C66 C67 1.400(3) . ?
C66 C71 1.388(3) . ?
C67 H67 0.9500 . ?
C67 C68 1.376(4) . ?
C68 H68 0.9500 . ?
C68 C69 1.380(4) . ?
C69 H69 0.9500 . ?
C69 C70 1.375(4) . ?
C70 H70 0.9500 . ?
C70 C71 1.391(4) . ?
C71 H71 0.9500 . ?
C72 C73 1.538(3) . ?
C72 C74 1.533(3) . ?
C72 C75 1.530(3) . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C80 H80 1.0000 . ?
C80 C81 1.525(3) . ?
C80 C87 1.525(3) . ?
C81 C82 1.395(4) . ?
C81 C86 1.381(3) . ?
C82 H82 0.9500 . ?
C82 C83 1.383(4) . ?
C83 H83 0.9500 . ?
C83 C84 1.377(4) . ?
C84 H84 0.9500 . ?
C84 C85 1.378(4) . ?
C85 H85 0.9500 . ?
C85 C86 1.394(4) . ?
C86 H86 0.9500 . ?
C87 C88 1.397(3) . ?
C87 C92 1.401(3) . ?
C88 H88 0.9500 . ?
C88 C89 1.391(4) . ?
C89 H89 0.9500 . ?
C89 C90 1.373(4) . ?
C90 H90 0.9500 . ?
C90 C91 1.393(4) . ?
C91 H91 0.9500 . ?
C91 C92 1.384(4) . ?
C92 H92 0.9500 . ?
C26 C27 1.538(6) . ?
C26 C28 1.530(5) . ?
C26 C29 1.523(5) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C76 C77 1.531(5) . ?
C76 C78 1.534(4) . ?
C76 C79 1.529(5) . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C26A C27A 1.534(9) . ?
C26A C28A 1.531(9) . ?
C26A C29A 1.525(9) . ?
C27A H27D 0.9800 . ?
C27A H27E 0.9800 . ?
C27A H27F 0.9800 . ?
C28A H28D 0.9800 . ?
C28A H28E 0.9800 . ?
C28A H28F 0.9800 . ?
C29A H29D 0.9800 . ?
C29A H29E 0.9800 . ?
C29A H29F 0.9800 . ?
C76A C77A 1.532(9) . ?
C76A C78A 1.532(9) . ?
C76A C79A 1.523(9) . ?
C77A H77D 0.9800 . ?
C77A H77E 0.9800 . ?
C77A H77F 0.9800 . ?
C78A H78D 0.9800 . ?
C78A H78E 0.9800 . ?
C78A H78F 0.9800 . ?
C79A H79D 0.9800 . ?
C79A H79E 0.9800 . ?
C79A H79F 0.9800 . ?
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 N1 C1 C2 -44.5(3) . . . . ?
Mn1 N1 C1 C6 136.92(18) . . . . ?
Mn1 N1 C12 C7 -138.21(17) . . . . ?
Mn1 N1 C12 C11 43.7(3) . . . . ?
Mn1 N2 C47 C48 40.0(3) . . . . ?
Mn1 N2 C47 C52 -144.86(17) . . . . ?
Mn1 N2 C58 C53 147.40(16) . . . . ?
Mn1 N2 C58 C57 -35.7(3) . . . . ?
N1 C1 C2 C3 173.3(2) . . . . ?
N1 C1 C2 C13 -14.3(4) . . . . ?
N1 C1 C6 C5 -175.6(2) . . . . ?
N1 C1 C6 C7 2.5(3) . . . . ?
N2 C47 C48 C49 176.4(2) . . . . ?
N2 C47 C48 C59 3.9(4) . . . . ?
N2 C47 C52 C51 -177.1(2) . . . . ?
N2 C47 C52 C53 -1.8(3) . . . . ?
C1 N1 C12 C7 1.1(3) . . . . ?
C1 N1 C12 C11 -177.0(2) . . . . ?
C1 C2 C3 C4 4.6(4) . . . . ?
C1 C2 C13 C14 164.0(2) . . . . ?
C1 C2 C13 C20 -71.3(3) . . . . ?
C1 C6 C7 C8 176.8(3) . . . . ?
C1 C6 C7 C12 -1.6(3) . . . . ?
C2 C1 C6 C5 5.6(4) . . . . ?
C2 C1 C6 C7 -176.3(2) . . . . ?
C2 C3 C4 C5 1.9(4) . . . . ?
C2 C3 C4 C26 -179.2(3) . . . . ?
C2 C3 C4 C26A 169.3(8) . . . . ?
C2 C13 C14 C15 -114.1(3) . . . . ?
C2 C13 C14 C19 71.8(3) . . . . ?
C2 C13 C20 C21 165.2(2) . . . . ?
C2 C13 C20 C25 -18.9(3) . . . . ?
C3 C2 C13 C14 -24.1(4) . . . . ?
C3 C2 C13 C20 100.6(3) . . . . ?
C3 C4 C5 C6 -4.8(4) . . . . ?
C3 C4 C26 C27 -107.6(4) . . . . ?
C3 C4 C26 C28 133.3(4) . . . . ?
C3 C4 C26 C29 11.4(6) . . . . ?
C3 C4 C26A C27A -63.2(14) . . . . ?
C3 C4 C26A C28A 171.3(11) . . . . ?
C3 C4 C26A C29A 55.5(13) . . . . ?
C4 C5 C6 C1 1.1(4) . . . . ?
C4 C5 C6 C7 -176.4(3) . . . . ?
C5 C4 C26 C27 71.3(4) . . . . ?
C5 C4 C26 C28 -47.8(5) . . . . ?
C5 C4 C26 C29 -169.8(4) . . . . ?
C5 C4 C26A C27A 104.1(12) . . . . ?
C5 C4 C26A C28A -21.5(15) . . . . ?
C5 C4 C26A C29A -137.3(11) . . . . ?
C5 C6 C7 C8 -5.4(5) . . . . ?
C5 C6 C7 C12 176.2(3) . . . . ?
C6 C1 C2 C3 -8.1(4) . . . . ?
C6 C1 C2 C13 164.2(2) . . . . ?
C6 C7 C8 C9 -178.0(2) . . . . ?
C6 C7 C12 N1 0.3(3) . . . . ?
C6 C7 C12 C11 178.6(2) . . . . ?
C7 C8 C9 C10 -0.9(3) . . . . ?
C7 C8 C9 C30 -179.5(2) . . . . ?
C8 C7 C12 N1 -178.3(2) . . . . ?
C8 C7 C12 C11 0.0(3) . . . . ?
C8 C9 C10 C11 1.6(4) . . . . ?
C8 C9 C30 C31 -149.3(2) . . . . ?
C8 C9 C30 C32 90.6(3) . . . . ?
C8 C9 C30 C33 -29.4(3) . . . . ?
C9 C10 C11 C12 -1.4(4) . . . . ?
C9 C10 C11 C34 179.6(2) . . . . ?
C10 C9 C30 C31 32.1(3) . . . . ?
C10 C9 C30 C32 -87.9(3) . . . . ?
C10 C9 C30 C33 152.1(2) . . . . ?
C10 C11 C12 N1 178.6(2) . . . . ?
C10 C11 C12 C7 0.6(3) . . . . ?
C10 C11 C34 C35 93.9(3) . . . . ?
C10 C11 C34 C41 -33.9(3) . . . . ?
C11 C34 C35 C36 -47.5(3) . . . . ?
C11 C34 C35 C40 134.4(2) . . . . ?
C11 C34 C41 C42 123.6(2) . . . . ?
C11 C34 C41 C46 -56.0(3) . . . . ?
C12 N1 C1 C2 176.4(2) . . . . ?
C12 N1 C1 C6 -2.2(3) . . . . ?
C12 C7 C8 C9 0.1(4) . . . . ?
C12 C11 C34 C35 -85.0(3) . . . . ?
C12 C11 C34 C41 147.2(2) . . . . ?
C13 C2 C3 C4 -167.5(3) . . . . ?
C13 C14 C15 C16 -174.3(2) . . . . ?
C13 C14 C19 C18 177.1(2) . . . . ?
C13 C20 C21 C22 175.5(2) . . . . ?
C13 C20 C25 C24 -175.4(2) . . . . ?
C14 C13 C20 C21 -66.2(3) . . . . ?
C14 C13 C20 C25 109.6(3) . . . . ?
C14 C15 C16 C17 -2.2(4) . . . . ?
C15 C14 C19 C18 2.9(4) . . . . ?
C15 C16 C17 C18 1.6(4) . . . . ?
C16 C17 C18 C19 1.2(4) . . . . ?
C17 C18 C19 C14 -3.5(4) . . . . ?
C19 C14 C15 C16 -0.1(4) . . . . ?
C20 C13 C14 C15 120.1(2) . . . . ?
C20 C13 C14 C19 -54.0(3) . . . . ?
C20 C21 C22 C23 0.0(4) . . . . ?
C21 C20 C25 C24 0.4(4) . . . . ?
C21 C22 C23 C24 0.7(4) . . . . ?
C22 C23 C24 C25 -0.9(4) . . . . ?
C23 C24 C25 C20 0.3(4) . . . . ?
C25 C20 C21 C22 -0.6(4) . . . . ?
C30 C9 C10 C11 -179.8(2) . . . . ?
C34 C11 C12 N1 -2.5(4) . . . . ?
C34 C11 C12 C7 179.5(2) . . . . ?
C34 C35 C36 C37 -177.6(2) . . . . ?
C34 C35 C40 C39 178.1(2) . . . . ?
C34 C41 C42 C43 -178.4(2) . . . . ?
C34 C41 C46 C45 178.1(2) . . . . ?
C35 C34 C41 C42 -2.8(3) . . . . ?
C35 C34 C41 C46 177.5(2) . . . . ?
C35 C36 C37 C38 -1.0(4) . . . . ?
C36 C35 C40 C39 0.0(3) . . . . ?
C36 C37 C38 C39 1.0(4) . . . . ?
C37 C38 C39 C40 -0.6(4) . . . . ?
C38 C39 C40 C35 0.1(4) . . . . ?
C40 C35 C36 C37 0.5(3) . . . . ?
C41 C34 C35 C36 79.4(3) . . . . ?
C41 C34 C35 C40 -98.6(2) . . . . ?
C41 C42 C43 C44 0.0(4) . . . . ?
C42 C41 C46 C45 -1.6(4) . . . . ?
C42 C43 C44 C45 -1.1(4) . . . . ?
C43 C44 C45 C46 0.9(4) . . . . ?
C44 C45 C46 C41 0.5(4) . . . . ?
C46 C41 C42 C43 1.3(4) . . . . ?
C47 N2 C58 C53 -4.0(2) . . . . ?
C47 N2 C58 C57 172.9(2) . . . . ?
C47 C48 C49 C50 -1.3(3) . . . . ?
C47 C48 C59 C60 -147.2(2) . . . . ?
C47 C48 C59 C66 85.5(3) . . . . ?
C47 C52 C53 C54 -176.7(3) . . . . ?
C47 C52 C53 C58 -0.7(3) . . . . ?
C48 C47 C52 C51 -1.3(3) . . . . ?
C48 C47 C52 C53 173.9(2) . . . . ?
C48 C49 C50 C51 0.8(3) . . . . ?
C48 C49 C50 C72 -176.8(2) . . . . ?
C48 C59 C60 C61 100.1(3) . . . . ?
C48 C59 C60 C65 -82.1(3) . . . . ?
C48 C59 C66 C67 172.4(2) . . . . ?
C48 C59 C66 C71 -9.9(3) . . . . ?
C49 C48 C59 C60 40.7(3) . . . . ?
C49 C48 C59 C66 -86.6(3) . . . . ?
C49 C50 C51 C52 -0.5(3) . . . . ?
C49 C50 C72 C73 54.5(3) . . . . ?
C49 C50 C72 C74 -65.2(3) . . . . ?
C49 C50 C72 C75 174.5(2) . . . . ?
C50 C51 C52 C47 0.8(3) . . . . ?
C50 C51 C52 C53 -173.1(2) . . . . ?
C51 C50 C72 C73 -123.0(2) . . . . ?
C51 C50 C72 C74 117.3(2) . . . . ?
C51 C50 C72 C75 -2.9(3) . . . . ?
C51 C52 C53 C54 -2.2(5) . . . . ?
C51 C52 C53 C58 173.9(2) . . . . ?
C52 C47 C48 C49 1.5(3) . . . . ?
C52 C47 C48 C59 -170.9(2) . . . . ?
C52 C53 C54 C55 176.0(2) . . . . ?
C52 C53 C58 N2 3.0(3) . . . . ?
C52 C53 C58 C57 -174.2(2) . . . . ?
C53 C54 C55 C56 -2.2(3) . . . . ?
C53 C54 C55 C76 178.3(3) . . . . ?
C53 C54 C55 C76A 172.4(7) . . . . ?
C54 C53 C58 N2 179.6(2) . . . . ?
C54 C53 C58 C57 2.4(3) . . . . ?
C54 C55 C56 C57 1.0(4) . . . . ?
C54 C55 C76 C77 18.3(5) . . . . ?
C54 C55 C76 C78 -102.4(3) . . . . ?
C54 C55 C76 C79 139.0(3) . . . . ?
C54 C55 C76A C77A 57.3(12) . . . . ?
C54 C55 C76A C78A -63.3(13) . . . . ?
C54 C55 C76A C79A 176.6(9) . . . . ?
C55 C56 C57 C58 1.8(4) . . . . ?
C55 C56 C57 C80 -178.0(2) . . . . ?
C56 C55 C76 C77 -161.3(3) . . . . ?
C56 C55 C76 C78 78.1(3) . . . . ?
C56 C55 C76 C79 -40.5(4) . . . . ?
C56 C55 C76A C77A -128.7(10) . . . . ?
C56 C55 C76A C78A 110.7(10) . . . . ?
C56 C55 C76A C79A -9.4(14) . . . . ?
C56 C57 C58 N2 179.8(2) . . . . ?
C56 C57 C58 C53 -3.5(3) . . . . ?
C56 C57 C80 C81 26.4(3) . . . . ?
C56 C57 C80 C87 -103.6(3) . . . . ?
C57 C80 C81 C82 65.1(3) . . . . ?
C57 C80 C81 C86 -117.2(3) . . . . ?
C57 C80 C87 C88 -152.4(2) . . . . ?
C57 C80 C87 C92 32.1(3) . . . . ?
C58 N2 C47 C48 -171.7(2) . . . . ?
C58 N2 C47 C52 3.5(2) . . . . ?
C58 C53 C54 C55 0.5(4) . . . . ?
C58 C57 C80 C81 -153.3(2) . . . . ?
C58 C57 C80 C87 76.6(3) . . . . ?
C59 C48 C49 C50 171.3(2) . . . . ?
C59 C60 C61 C62 178.3(2) . . . . ?
C59 C60 C65 C64 -179.4(3) . . . . ?
C59 C66 C67 C68 177.4(2) . . . . ?
C59 C66 C71 C70 -177.8(2) . . . . ?
C60 C59 C66 C67 42.9(3) . . . . ?
C60 C59 C66 C71 -139.5(2) . . . . ?
C60 C61 C62 C63 0.6(4) . . . . ?
C61 C60 C65 C64 -1.6(4) . . . . ?
C61 C62 C63 C64 -0.7(5) . . . . ?
C62 C63 C64 C65 -0.4(6) . . . . ?
C63 C64 C65 C60 1.6(5) . . . . ?
C65 C60 C61 C62 0.5(4) . . . . ?
C66 C59 C60 C61 -131.9(2) . . . . ?
C66 C59 C60 C65 45.9(3) . . . . ?
C66 C67 C68 C69 0.6(4) . . . . ?
C67 C66 C71 C70 -0.2(4) . . . . ?
C67 C68 C69 C70 -0.2(4) . . . . ?
C68 C69 C70 C71 -0.3(4) . . . . ?
C69 C70 C71 C66 0.5(4) . . . . ?
C71 C66 C67 C68 -0.4(4) . . . . ?
C72 C50 C51 C52 177.0(2) . . . . ?
C80 C57 C58 N2 -0.4(4) . . . . ?
C80 C57 C58 C53 176.3(2) . . . . ?
C80 C81 C82 C83 177.2(3) . . . . ?
C80 C81 C86 C85 -177.4(2) . . . . ?
C80 C87 C88 C89 -175.0(2) . . . . ?
C80 C87 C92 C91 173.8(2) . . . . ?
C81 C80 C87 C88 76.6(3) . . . . ?
C81 C80 C87 C92 -99.0(3) . . . . ?
C81 C82 C83 C84 0.4(5) . . . . ?
C82 C81 C86 C85 0.3(4) . . . . ?
C82 C83 C84 C85 0.0(5) . . . . ?
C83 C84 C85 C86 -0.3(4) . . . . ?
C84 C85 C86 C81 0.1(4) . . . . ?
C86 C81 C82 C83 -0.5(4) . . . . ?
C87 C80 C81 C82 -165.2(2) . . . . ?
C87 C80 C81 C86 12.5(3) . . . . ?
C87 C88 C89 C90 0.9(4) . . . . ?
C88 C87 C92 C91 -1.8(4) . . . . ?
C88 C89 C90 C91 -1.4(4) . . . . ?
C89 C90 C91 C92 0.3(4) . . . . ?
C90 C91 C92 C87 1.3(4) . . . . ?
C92 C87 C88 C89 0.7(4) . . . . ?
C26 C4 C5 C6 176.3(3) . . . . ?
C76 C55 C56 C57 -179.4(3) . . . . ?
C26A C4 C5 C6 -172.7(8) . . . . ?
C76A C55 C56 C57 -172.8(8) . . . . ?
