#------------------------------------------------------------------------------
#$Date: 2025-12-12 01:20:36 +0100 (Fri 12 de Dec de 2025) $
#$Revision: 304182 $
#$URL: svn://www.crystallography.net/cod/cif/7/72/00/7720014.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_7720014
loop_
_publ_author_name
'Paul, Bhaswati'
'Dabare, Kusalvin'
'Bocarsly, Joshua D.'
'Mills, L. Reginald'
_publ_section_title
;
 Crystallographic Evidence of a Trinuclear
 (salen)Manganese(IV/III/IV)-μ-Oxo Formed during Catalytic C(sp3)--H
 Oxidation Reactions
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D5DT02844B
_journal_year                    2026
_chemical_formula_moiety
'C108 H155 Mn3 N6 O8, C11 O2, F6 P, 1.5(C2 H3 N), H2 O'
_chemical_formula_sum            'C122 H161.5 F6 Mn3 N7.5 O11 P'
_chemical_formula_weight         2218.87
_chemical_name_systematic        BP_Mn1_PhIO
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2025-07-31
_audit_creation_method
;
Olex2 1.5
(compiled 2025.03.04 svn.red2d20d0 for OlexSys, GUI svn.r7188)
;
_audit_update_record
;
2025-08-30 deposited with the CCDC.	2025-12-10 downloaded from the CCDC.
;
_cell_angle_alpha                102.8620(10)
_cell_angle_beta                 98.7220(10)
_cell_angle_gamma                97.8240(10)
_cell_formula_units_Z            2
_cell_length_a                   13.8836(2)
_cell_length_b                   19.2316(3)
_cell_length_c                   23.6564(4)
_cell_measurement_reflns_used    9427
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      68.28
_cell_measurement_theta_min      3.70
_cell_volume                     5991.32(17)
_computing_cell_refinement       'SAINT V8.41 (?, 2016)'
_computing_data_reduction        'SAINT V8.41 (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100.00
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0421
_diffrn_reflns_av_unetI/netI     0.0308
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            96266
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.377
_diffrn_reflns_theta_min         3.272
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.1
_diffrn_source_power             0.05500000000000001
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.217
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.6209
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0901 before and 0.0482 after correction.
The Ratio of minimum to maximum transmission is 0.8245.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear brownish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   brownish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.230
_exptl_crystal_description       plate
_exptl_crystal_F_000             2356
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.314
_refine_diff_density_min         -0.984
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1486
_refine_ls_number_reflns         21872
_refine_ls_number_restraints     691
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0725
_refine_ls_R_factor_gt           0.0649
_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)+(0.1157P)²+10.4937P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1867
_refine_ls_wR_factor_ref         0.1942
_reflns_Friedel_coverage         0.000
_reflns_number_gt                19219
_reflns_number_total             21872
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5dt02844b2.cif
_cod_data_source_block           cu_bp_mn1_phio_0m_a
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C122 H161.50 F6 Mn3 N7.50 O11 P'
_cod_database_code               7720014
_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   0.856
_shelx_estimated_absorpt_t_min   0.739
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 C78B_1-C73A \\sim C78A-C73B_1 \\sim C74_1-C73A \\sim C74_1-C73B_1 \\sim
C75A-C74_1 \\sim C75B_1-
 C74_1 \\sim C76B_1-C75A \\sim C76A-C75B_1 \\sim C77_1-C76A \\sim C77_1-C76B_1
\\sim C78A-C77_1 ~
 C78B_1-C77_1
 with sigma of 0.02
 N5_1-C73A \\sim N5_1-C73B_1 \\sim N6_1-C78A \\sim N6_1-C78B_1
 with sigma of 0.02
 C38A-C37A \\sim C38B_1-C37B_1 \\sim C42_1-C37A \\sim C42_1-C37B_1 \\sim
C42_1-C41A \\sim C42_1-
 C41B_1 \\sim C41B_1-C40B_1 \\sim C41A-C40A \\sim C40A-C39_1 \\sim C40B_1-C39_1
\\sim C39_1-C38A ~
 C39_1-C38B_1
 with sigma of 0.02
 N3_1-C38A \\sim N3_1-C38B_1 \\sim N4_1-C37A \\sim N4_1-C37B_1
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C6_2 \\sim C3_2 \\sim C4_2 \\sim C2_2 \\sim C10_2 \\sim C5_2 \\sim C1_2 \\sim
C11_2 \\sim C8_2 \\sim C7_2 \\sim O2_2 \\sim O1_2: within 2A with sigma of 0.01
and sigma for terminal atoms of 0.02 within 2A
C73A \\sim C78A \\sim C73B_1 \\sim C78B_1 \\sim C75A \\sim C75B_1 \\sim C76A
\\sim C76B_1 \\sim C74_1 \\sim C77_1: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 2A
C37A \\sim C38A \\sim C37B_1 \\sim C38B_1 \\sim C41A \\sim C40A \\sim C41B_1
\\sim C40B_1 \\sim C39_1 \\sim C42_1: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 2A
Uanis(C1_6) \\sim Ueq, Uanis(C2_6) \\sim Ueq, Uanis(N1_6) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(C87_1) \\sim Ueq, Uanis(C89_1) \\sim Ueq, Uanis(C88_1) \\sim Ueq,
Uanis(C66_1) \\sim Ueq, Uanis(C67_1) \\sim Ueq, Uanis(C68_1) \\sim Ueq: with
sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(C88_1) \\sim Ueq, Uanis(C87_1) \\sim Ueq, Uanis(C89_1) \\sim Ueq,
Uanis(C66_1) \\sim Ueq, Uanis(C67_1) \\sim Ueq, Uanis(C68_1) \\sim Ueq: with
sigma of 0.01 and sigma for terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 C2_2, C3_2, C4_2, C10_2, C5_2, C1_2, C11_2, C6_2, C8_2, C7_2, O2_2, O1_2
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C73A, C78A, C73B_1, C78B_1, C77_1, C74_1, C75A, C76B_1, C76A, C75B_1
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C37A, C37B_1, C38A, C38B_1, C42_1, C41A, C41B_1, C40A, C40B_1, C39_1
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
5. Others
 Sof(C78A)=Sof(H78A)=Sof(C76A)=Sof(H76A)=Sof(H76B)=Sof(C37A)=Sof(H37A)=
 Sof(C41A)=Sof(H41A)=Sof(H41B)=Sof(C38B)=Sof(H38B)=Sof(H42C)=Sof(H42D)=
 Sof(H39C)=Sof(H39D)=Sof(C73B)=Sof(H73B)=Sof(C40B)=Sof(H40A)=Sof(H40B)=
 Sof(H74C)=Sof(H74D)=Sof(H77C)=Sof(H77D)=Sof(C75B)=Sof(H75A)=Sof(H75B)=1-FVAR(1)
 Sof(C73A)=Sof(H73A)=Sof(C75A)=Sof(H75A)=Sof(H75B)=Sof(C38A)=Sof(H38A)=
 Sof(C40A)=Sof(H40A)=Sof(H40B)=Sof(C37B)=Sof(H37B)=Sof(H42A)=Sof(H42B)=
 Sof(H39A)=Sof(H39B)=Sof(C78B)=Sof(H78B)=Sof(C41B)=Sof(H41A)=Sof(H41B)=
 Sof(H74A)=Sof(H74B)=Sof(H77A)=Sof(H77B)=Sof(C76B)=Sof(H76A)=Sof(H76B)=FVAR(1)
 Fixed Sof: C2(0.5) N1(0.5) C1(0.5) H1A(0.5) H1B(0.5) H1C(0.5)
6.a Free rotating group:
 O1(H1A,H1B)
6.b Ternary CH refined with riding coordinates:
 C73A(H73A), C78A(H78A), C37A(H37A), C38A(H38A), C6(H6), C1(H1), C37B(H37B),
 C38B(H38B), C73B(H73B), C78B(H78B)
6.c Secondary CH2 refined with riding coordinates:
 C75A(H75A,H75B), C76A(H76A,H76B), C41A(H41A,H41B), C40A(H40A,H40B), C5(H5A,
 H5B), C2(H2A,H2B), C4(H4A,H4B), C42(H42A,H42B), C42(H42C,H42D), C39(H39C,H39D),
  C39(H39A,H39B), C41B(H41A,H41B), C40B(H40A,H40B), C74(H74A,H74B), C74(H74C,
 H74D), C77(H77C,H77D), C77(H77A,H77B), C75B(H75A,H75B), C76B(H76A,H76B)
6.d Aromatic/amide H refined with riding coordinates:
 C7(H7), C22(H22), C58(H58), C43(H43), C13(H13), C11(H11), C24(H24), C26(H26),
 C49(H49), C47(H47), C64(H64), C62(H62), C94(H94), C79(H79), C85(H85), C83(H83),
  C96(H96), C98(H98)
6.e Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C), C21(H21A,H21B,H21C), C20(H20A,H20B,H20C), C34(H34A,H34B,
 H34C), C36(H36A,H36B,H36C), C35(H35A,H35B,H35C), C55(H55A,H55B,H55C), C56(H56A,
 H56B,H56C), C57(H57A,H57B,H57C), C72(H72A,H72B,H72C), C70(H70A,H70B,H70C),
 C71(H71A,H71B,H71C), C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C15(H15A,H15B,
 H15C), C31(H31A,H31B,H31C), C32(H32A,H32B,H32C), C30(H30A,H30B,H30C), C53(H53A,
 H53B,H53C), C52(H52A,H52B,H52C), C51(H51A,H51B,H51C), C68(H68A,H68B,H68C),
 C67(H67A,H67B,H67C), C66(H66A,H66B,H66C), C91(H91A,H91B,H91C), C92(H92A,H92B,
 H92C), C93(H93A,H93B,H93C), C106(H10A,H10B,H10C), C107(H10D,H10E,H10F),
 C108(H10G,H10H,H10I), C87(H87A,H87B,H87C), C88(H88A,H88B,H88C), C89(H89A,H89B,
 H89C), C103(H10J,H10K,H10L), C104(H10M,H10N,H10O), C102(H10P,H10Q,H10R),
 C2(H2A,H2B,H2C), C1(H1A,H1B,H1C)
;
_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
C73A C -0.0282(7) 0.2928(4) 0.6496(3) 0.0217(13) Uani 0.371(4) 1 d D U P A 1
H73A H 0.034180 0.276865 0.639668 0.026 Uiso 0.371(4) 1 calc R U P A 1
C78A C -0.0432(4) 0.2215(3) 0.6540(2) 0.0232(10) Uani 0.629(4) 1 d D U P A 2
H78A H 0.021235 0.226013 0.640010 0.028 Uiso 0.629(4) 1 calc R U P A 2
C75A C -0.1147(8) 0.2524(5) 0.5435(4) 0.0293(15) Uani 0.371(4) 1 d D U P A 1
H75A H -0.054633 0.233887 0.533600 0.035 Uiso 0.371(4) 1 calc R U P A 1
H75B H -0.147427 0.268267 0.509579 0.035 Uiso 0.371(4) 1 calc R U P A 1
C76A C -0.1287(5) 0.1804(3) 0.5486(2) 0.0337(11) Uani 0.629(4) 1 d D U P A 2
H76A H -0.062729 0.183580 0.537344 0.040 Uiso 0.629(4) 1 calc R U P A 2
H76B H -0.175488 0.141839 0.518208 0.040 Uiso 0.629(4) 1 calc R U P A 2
C37A C 0.3690(4) 0.4516(2) 0.7641(2) 0.0178(9) Uani 0.629(4) 1 d D U P A 2
H37A H 0.425402 0.453949 0.742424 0.021 Uiso 0.629(4) 1 calc R U P A 2
C38A C 0.3179(8) 0.4482(4) 0.7103(4) 0.0279(15) Uani 0.371(4) 1 d D U P A 1
H38A H 0.387380 0.452892 0.703153 0.033 Uiso 0.371(4) 1 calc R U P A 1
C41A C 0.3862(4) 0.5861(3) 0.7862(2) 0.0221(9) Uani 0.629(4) 1 d D U P A 2
H41A H 0.443473 0.588742 0.765953 0.026 Uiso 0.629(4) 1 calc R U P A 2
H41B H 0.395360 0.631203 0.817845 0.026 Uiso 0.629(4) 1 calc R U P A 2
C40A C 0.3267(9) 0.5836(5) 0.7324(5) 0.0303(17) Uani 0.371(4) 1 d D U P A 1
H40A H 0.393243 0.594295 0.722755 0.036 Uiso 0.371(4) 1 calc R U P A 1
H40B H 0.289648 0.621804 0.724117 0.036 Uiso 0.371(4) 1 calc R U P A 1
C1 C 0.6748(13) 0.0742(8) 0.9430(6) 0.173(5) Uani 1 1 d . . . . .
C3_1 C 0.3788(4) 0.3456(2) 0.46517(18) 0.0495(12) Uani 1 1 d . . . . .
H3_1 H 0.363(4) 0.370(3) 0.443(2) 0.059 Uiso 1 1 d . U . . .
Mn1_1 Mn 0.57607(3) 0.35138(2) 0.67756(2) 0.01673(12) Uani 1 1 d . . . . .
O1_1 O 0.44138(15) 0.31318(12) 0.68936(9) 0.0219(4) Uani 1 1 d . . . . .
O4_1 O 0.64923(17) 0.29439(12) 0.71539(9) 0.0232(5) Uani 1 1 d . . . . .
O3_1 O 0.61036(17) 0.43262(11) 0.74246(9) 0.0223(4) Uani 1 1 d . . . . .
N2_1 N 0.5573(2) 0.27941(15) 0.60084(12) 0.0275(6) Uani 1 1 d . . . . .
N1_1 N 0.5187(2) 0.41064(15) 0.62677(12) 0.0241(6) Uani 1 1 d . . . . .
Mn2_1 Mn 0.30426(3) 0.29739(2) 0.71626(2) 0.01721(12) Uani 1 1 d . . . . .
C9_1 C 0.6425(2) 0.22328(17) 0.70115(14) 0.0215(6) Uani 1 1 d . . . . .
C28_1 C 0.6194(2) 0.50218(16) 0.74425(13) 0.0193(6) Uani 1 1 d . . . . .
C7_1 C 0.5671(3) 0.21266(18) 0.59587(15) 0.0291(7) Uani 1 1 d . . . . .
H7_1 H 0.548340 0.181252 0.557367 0.035 Uiso 1 1 calc R U . . .
C6_1 C 0.5275(3) 0.3098(2) 0.54916(16) 0.0337(8) Uani 1 1 d . . . . .
H6_1 H 0.588033 0.336238 0.539989 0.040 Uiso 1 1 calc R U . . .
C22_1 C 0.5259(2) 0.48027(17) 0.64039(14) 0.0241(6) Uani 1 1 d . . . . .
H22_1 H 0.494828 0.501699 0.611654 0.029 Uiso 1 1 calc R U . . .
C1_1 C 0.4622(3) 0.3638(2) 0.56930(15) 0.0337(8) Uani 1 1 d . . . . .
H1_1 H 0.401234 0.336278 0.577107 0.040 Uiso 1 1 calc R U . . .
O5_1 O 0.24964(18) 0.22335(12) 0.64695(10) 0.0269(5) Uani 1 1 d . . . . .
O6_1 O 0.34104(18) 0.23301(12) 0.76127(9) 0.0252(5) Uani 1 1 d . . . . .
O2_1 O 0.16765(16) 0.29339(14) 0.74600(11) 0.0334(6) Uani 1 1 d . . . . .
N4_1 N 0.3572(2) 0.38295(14) 0.78381(11) 0.0233(6) Uani 1 1 d D . . . .
N3_1 N 0.2621(2) 0.37302(15) 0.67722(12) 0.0265(6) Uani 1 1 d D . . . .
C8_1 C 0.6035(2) 0.18109(17) 0.64259(15) 0.0247(7) Uani 1 1 d . . . . .
C10_1 C 0.6781(2) 0.18788(17) 0.74476(15) 0.0229(6) Uani 1 1 d . . . . .
C23_1 C 0.5776(2) 0.52794(17) 0.69589(14) 0.0207(6) Uani 1 1 d . . . . .
C27_1 C 0.6712(2) 0.55373(17) 0.79703(13) 0.0208(6) Uani 1 1 d . . . . .
C5_1 C 0.4726(3) 0.2524(2) 0.49332(16) 0.0412(9) Uani 1 1 d . . . . .
H5A_1 H 0.413487 0.224498 0.501859 0.049 Uiso 1 1 calc R U . . .
H5B_1 H 0.516495 0.218215 0.479738 0.049 Uiso 1 1 calc R U . . .
C2_1 C 0.4303(3) 0.4020(2) 0.52181(15) 0.0331(8) Uani 1 1 d . . . . .
H2A_1 H 0.488784 0.431705 0.514295 0.040 Uiso 1 1 calc R U . . .
H2B_1 H 0.384355 0.434643 0.535120 0.040 Uiso 1 1 calc R U . . .
C45_1 C 0.2070(2) 0.22658(18) 0.59430(13) 0.0230(6) Uani 1 1 d . . . . .
C60_1 C 0.3734(2) 0.24437(16) 0.81830(13) 0.0188(6) Uani 1 1 d . . . . .
Mn3_1 Mn 0.04280(3) 0.30280(2) 0.77252(2) 0.01717(12) Uani 1 1 d . . . . .
C58_1 C 0.3925(2) 0.37966(17) 0.83672(13) 0.0216(6) Uani 1 1 d . . . . .
H58_1 H 0.414567 0.424433 0.865492 0.026 Uiso 1 1 calc R U . . .
C37B_1 C 0.3199(8) 0.4512(4) 0.7735(4) 0.0268(15) Uani 0.371(4) 1 d D U P A 1
H37B_1 H 0.250470 0.448457 0.780684 0.032 Uiso 0.371(4) 1 calc R U P A 1
C43_1 C 0.2154(2) 0.36144(19) 0.62362(14) 0.0255(7) Uani 1 1 d . . . . .
H43_1 H 0.197914 0.402298 0.610880 0.031 Uiso 1 1 calc R U . . .
C38B_1 C 0.2697(4) 0.4439(3) 0.7209(2) 0.0199(9) Uani 0.629(4) 1 d D U P A 2
H38B_1 H 0.213496 0.441595 0.742760 0.024 Uiso 0.629(4) 1 calc R U P A 2
C13_1 C 0.6006(3) 0.10556(18) 0.62816(16) 0.0300(7) Uani 1 1 d . . . . .
H13_1 H 0.574177 0.078393 0.588795 0.036 Uiso 1 1 calc R U . . .
C18_1 C 0.7174(2) 0.23101(18) 0.80897(14) 0.0240(7) Uani 1 1 d . . . . .
C11_1 C 0.6737(2) 0.11301(17) 0.72696(16) 0.0264(7) Uani 1 1 d . . . . .
H11_1 H 0.698643 0.089254 0.755754 0.032 Uiso 1 1 calc R U . . .
C24_1 C 0.5848(2) 0.60292(17) 0.70098(14) 0.0239(6) Uani 1 1 d . . . . .
H24_1 H 0.556451 0.619139 0.668197 0.029 Uiso 1 1 calc R U . . .
C33_1 C 0.7229(2) 0.52843(18) 0.84907(14) 0.0257(7) Uani 1 1 d . . . . .
C26_1 C 0.6746(2) 0.62676(17) 0.79892(14) 0.0238(6) Uani 1 1 d . . . . .
H26_1 H 0.708017 0.661068 0.834249 0.029 Uiso 1 1 calc R U . . .
C4_1 C 0.4411(4) 0.2919(3) 0.44483(18) 0.0493(11) Uani 1 1 d . . . . .
H4A_1 H 0.500925 0.316845 0.434674 0.059 Uiso 1 1 calc R U . . .
H4B_1 H 0.403744 0.255944 0.408796 0.059 Uiso 1 1 calc R U . . .
C44_1 C 0.1874(2) 0.29238(19) 0.58147(14) 0.0243(7) Uani 1 1 d . . . . .
C46_1 C 0.1781(3) 0.16119(19) 0.54835(15) 0.0275(7) Uani 1 1 d . . . . .
C59_1 C 0.4016(2) 0.31503(17) 0.85624(13) 0.0196(6) Uani 1 1 d . . . . .
C61_1 C 0.3824(2) 0.18367(17) 0.84296(14) 0.0210(6) Uani 1 1 d . . . . .
O8_1 O 0.04739(16) 0.25605(11) 0.83459(9) 0.0222(4) Uani 1 1 d . . . . .
O7_1 O 0.07911(18) 0.39365(12) 0.82583(10) 0.0263(5) Uani 1 1 d . . . . .
N5_1 N -0.0120(3) 0.34709(15) 0.70962(13) 0.0344(7) Uani 1 1 d D . . . .
N6_1 N -0.0297(2) 0.21285(15) 0.71580(12) 0.0317(7) Uani 1 1 d D . . . .
C42_1 C 0.3816(2) 0.52126(16) 0.81310(14) 0.0246(6) Uani 1 1 d D U . . .
H42A_1 H 0.451290 0.524731 0.807733 0.029 Uiso 0.371(4) 1 calc R U P A 1
H42B_1 H 0.379897 0.522656 0.855020 0.029 Uiso 0.371(4) 1 calc R U P A 1
H42C_1 H 0.325180 0.519081 0.834086 0.029 Uiso 0.629(4) 1 calc R U P A 2
H42D_1 H 0.443209 0.526181 0.842016 0.029 Uiso 0.629(4) 1 calc R U P A 2
C39_1 C 0.2722(3) 0.50941(17) 0.69280(15) 0.0277(6) Uani 1 1 d D U . . .
H39C_1 H 0.325760 0.510363 0.669592 0.033 Uiso 0.629(4) 1 calc R U P A 2
H39D_1 H 0.208509 0.505032 0.665823 0.033 Uiso 0.629(4) 1 calc R U P A 2
H39A_1 H 0.201561 0.502942 0.696377 0.033 Uiso 0.371(4) 1 calc R U P A 1
H39B_1 H 0.275576 0.507967 0.651064 0.033 Uiso 0.371(4) 1 calc R U P A 1
C12_1 C 0.6348(3) 0.07026(18) 0.66922(17) 0.0302(7) Uani 1 1 d . . . . .
C19_1 C 0.8093(2) 0.28730(19) 0.81235(15) 0.0277(7) Uani 1 1 d . . . . .
H19A_1 H 0.862602 0.262398 0.800139 0.041 Uiso 1 1 calc R U . . .
H19B_1 H 0.830997 0.316837 0.853001 0.041 Uiso 1 1 calc R U . . .
H19C_1 H 0.792891 0.318567 0.786085 0.041 Uiso 1 1 calc R U . . .
C21_1 C 0.6370(3) 0.2697(2) 0.83329(16) 0.0309(7) Uani 1 1 d . . . . .
H21A_1 H 0.616495 0.301600 0.808440 0.046 Uiso 1 1 calc R U . . .
H21B_1 H 0.663356 0.298514 0.873761 0.046 Uiso 1 1 calc R U . . .
H21C_1 H 0.579773 0.233608 0.833161 0.046 Uiso 1 1 calc R U . . .
C20_1 C 0.7467(3) 0.1820(2) 0.84929(17) 0.0358(8) Uani 1 1 d . . . . .
H20A_1 H 0.688886 0.146051 0.848470 0.054 Uiso 1 1 calc R U . . .
H20B_1 H 0.771060 0.211420 0.889765 0.054 Uiso 1 1 calc R U . . .
H20C_1 H 0.798967 0.157052 0.835381 0.054 Uiso 1 1 calc R U . . .
C25_1 C 0.6318(2) 0.65333(17) 0.75201(15) 0.0244(7) Uani 1 1 d . . . . .
C34_1 C 0.8028(3) 0.4860(2) 0.82865(17) 0.0347(8) Uani 1 1 d . . . . .
H34A_1 H 0.772048 0.444426 0.795592 0.052 Uiso 1 1 calc R U . . .
H34B_1 H 0.835198 0.468800 0.861397 0.052 Uiso 1 1 calc R U . . .
H34C_1 H 0.852092 0.517682 0.815950 0.052 Uiso 1 1 calc R U . . .
C36_1 C 0.6476(3) 0.48113(19) 0.87253(15) 0.0309(7) Uani 1 1 d . . . . .
H36A_1 H 0.600752 0.510284 0.888604 0.046 Uiso 1 1 calc R U . . .
H36B_1 H 0.682520 0.462653 0.903691 0.046 Uiso 1 1 calc R U . . .
H36C_1 H 0.611436 0.440358 0.840220 0.046 Uiso 1 1 calc R U . . .
C35_1 C 0.7743(3) 0.5929(2) 0.90071(17) 0.0403(9) Uani 1 1 d . . . . .
H35A_1 H 0.825843 0.622638 0.887930 0.060 Uiso 1 1 calc R U . . .
H35B_1 H 0.804411 0.575012 0.933640 0.060 Uiso 1 1 calc R U . . .
H35C_1 H 0.725502 0.622315 0.913488 0.060 Uiso 1 1 calc R U . . .
C49_1 C 0.1373(3) 0.2925(2) 0.52480(14) 0.0290(7) Uani 1 1 d . . . . .
H49_1 H 0.124383 0.337158 0.517147 0.035 Uiso 1 1 calc R U . . .
C47_1 C 0.1297(3) 0.1658(2) 0.49396(15) 0.0327(8) Uani 1 1 d . . . . .
H47_1 H 0.110554 0.122399 0.463427 0.039 Uiso 1 1 calc R U . . .
C54_1 C 0.1991(3) 0.08891(19) 0.56003(16) 0.0327(8) Uani 1 1 d . . . . .
C64_1 C 0.4423(2) 0.32469(17) 0.91641(14) 0.0226(6) Uani 1 1 d . . . . .
H64_1 H 0.461418 0.372481 0.941007 0.027 Uiso 1 1 calc R U . . .
C69_1 C 0.3482(2) 0.10625(17) 0.80376(15) 0.0255(7) Uani 1 1 d . . . . .
C62_1 C 0.4235(2) 0.19755(18) 0.90254(15) 0.0251(7) Uani 1 1 d . . . . .
H62_1 H 0.430742 0.157149 0.918727 0.030 Uiso 1 1 calc R U . . .
C81_1 C 0.0309(2) 0.18663(16) 0.83376(14) 0.0200(6) Uani 1 1 d . . . . .
C100_1 C 0.0727(2) 0.45962(16) 0.82015(14) 0.0207(6) Uani 1 1 d . . . . .
C94_1 C -0.0050(3) 0.41585(18) 0.71327(15) 0.0294(7) Uani 1 1 d . . . . .
H94_1 H -0.029159 0.429624 0.678347 0.035 Uiso 1 1 calc R U . . .
C73B_1 C -0.0850(4) 0.2919(3) 0.6597(2) 0.0250(10) Uani 0.629(4) 1 d D U P A 2
H73B_1 H -0.152507 0.285378 0.669777 0.030 Uiso 0.629(4) 1 calc R U P A 2
C79_1 C -0.0400(3) 0.14904(18) 0.72581(15) 0.0300(7) Uani 1 1 d . . . . .
H79_1 H -0.070395 0.109418 0.693324 0.036 Uiso 1 1 calc R U . . .
C78B_1 C -0.0991(7) 0.2330(4) 0.6645(3) 0.0229(14) Uani 0.371(4) 1 d D U P A 1
H78B_1 H -0.159866 0.249584 0.676551 0.027 Uiso 0.371(4) 1 calc R U P A 1
C41B_1 C 0.3372(9) 0.5852(5) 0.7958(5) 0.0317(16) Uani 0.371(4) 1 d D U P A 1
H41A_1 H 0.271228 0.584640 0.806910 0.038 Uiso 0.371(4) 1 calc R U P A 1
H41B_1 H 0.380030 0.631231 0.818974 0.038 Uiso 0.371(4) 1 calc R U P A 1
C40B_1 C 0.2900(5) 0.5794(3) 0.7417(3) 0.0266(11) Uani 0.629(4) 1 d D U P A 2
H40A_1 H 0.233387 0.579818 0.762653 0.032 Uiso 0.629(4) 1 calc R U P A 2
H40B_1 H 0.294271 0.621463 0.724033 0.032 Uiso 0.629(4) 1 calc R U P A 2
C14_1 C 0.6328(3) -0.01191(19) 0.65512(19) 0.0359(8) Uani 1 1 d . . . . .
C29_1 C 0.6388(3) 0.73486(18) 0.75642(17) 0.0319(8) Uani 1 1 d . . . . .
C48_1 C 0.1068(3) 0.2302(2) 0.48061(14) 0.0308(8) Uani 1 1 d . . . . .
C55_1 C 0.3111(3) 0.0936(2) 0.57905(19) 0.0414(9) Uani 1 1 d . . . . .
H55A_1 H 0.335967 0.133446 0.614394 0.062 Uiso 1 1 calc R U . . .
H55B_1 H 0.344605 0.102463 0.547067 0.062 Uiso 1 1 calc R U . . .
H55C_1 H 0.324141 0.047944 0.587812 0.062 Uiso 1 1 calc R U . . .
C56_1 C 0.1446(3) 0.0706(2) 0.60846(17) 0.0395(9) Uani 1 1 d . . . . .
H56A_1 H 0.157164 0.023829 0.614917 0.059 Uiso 1 1 calc R U . . .
H56B_1 H 0.073304 0.068072 0.595998 0.059 Uiso 1 1 calc R U . . .
H56C_1 H 0.168653 0.108413 0.645225 0.059 Uiso 1 1 calc R U . . .
C57_1 C 0.1635(4) 0.0258(2) 0.50476(19) 0.0503(11) Uani 1 1 d . . . . .
H57A_1 H 0.199380 0.034419 0.473644 0.076 Uiso 1 1 calc R U . . .
H57B_1 H 0.092382 0.022257 0.490935 0.076 Uiso 1 1 calc R U . . .
H57C_1 H 0.176063 -0.019501 0.514451 0.076 Uiso 1 1 calc R U . . .
C63_1 C 0.4551(2) 0.26709(18) 0.94056(14) 0.0249(7) Uani 1 1 d . . . . .
C72_1 C 0.2372(3) 0.09496(18) 0.77780(16) 0.0291(7) Uani 1 1 d . . . . .
H72A_1 H 0.225128 0.131486 0.755811 0.044 Uiso 1 1 calc R U . . .
H72B_1 H 0.199535 0.099734 0.809871 0.044 Uiso 1 1 calc R U . . .
H72C_1 H 0.216234 0.046474 0.751157 0.044 Uiso 1 1 calc R U . . .
C70_1 C 0.4078(3) 0.0925(2) 0.75412(18) 0.0376(9) Uani 1 1 d . . . . .
H70A_1 H 0.384325 0.043269 0.729199 0.056 Uiso 1 1 calc R U . . .
H70B_1 H 0.478103 0.098006 0.771264 0.056 Uiso 1 1 calc R U . . .
H70C_1 H 0.399177 0.127546 0.730164 0.056 Uiso 1 1 calc R U . . .
C71_1 C 0.3604(3) 0.0492(2) 0.83945(18) 0.0413(9) Uani 1 1 d . . . . .
H71A_1 H 0.322160 0.056959 0.871190 0.062 Uiso 1 1 calc R U . . .
H71B_1 H 0.430494 0.053673 0.856520 0.062 Uiso 1 1 calc R U . . .
H71C_1 H 0.336274 0.000654 0.813378 0.062 Uiso 1 1 calc R U . . .
C80_1 C -0.0100(2) 0.13256(17) 0.78122(14) 0.0228(6) Uani 1 1 d . . . . .
C82_1 C 0.0525(2) 0.16503(17) 0.88770(14) 0.0231(6) Uani 1 1 d . . . . .
C95_1 C 0.0358(2) 0.47320(17) 0.76517(14) 0.0222(6) Uani 1 1 d . . . . .
C99_1 C 0.1029(2) 0.51916(17) 0.87075(14) 0.0214(6) Uani 1 1 d . . . . .
C74_1 C -0.0885(3) 0.31513(18) 0.59971(14) 0.0313(7) Uani 1 1 d D U . . .
H74A_1 H -0.050067 0.357855 0.591524 0.038 Uiso 0.371(4) 1 calc R U P A 1
H74B_1 H -0.150054 0.328843 0.611564 0.038 Uiso 0.371(4) 1 calc R U P A 1
H74C_1 H -0.111375 0.362141 0.602710 0.038 Uiso 0.629(4) 1 calc R U P A 2
H74D_1 H -0.022330 0.319374 0.588678 0.038 Uiso 0.629(4) 1 calc R U P A 2
C77_1 C -0.1230(3) 0.16315(19) 0.60914(15) 0.0371(8) Uani 1 1 d D U . . .
H77C_1 H -0.105315 0.114585 0.607013 0.044 Uiso 0.629(4) 1 calc R U P A 2
H77D_1 H -0.187931 0.163263 0.621555 0.044 Uiso 0.629(4) 1 calc R U P A 2
H77A_1 H -0.162730 0.121272 0.617717 0.044 Uiso 0.371(4) 1 calc R U P A 1
H77B_1 H -0.061687 0.149109 0.597089 0.044 Uiso 0.371(4) 1 calc R U P A 1
C16_1 C 0.7379(3) -0.0269(2) 0.6664(2) 0.0505(11) Uani 1 1 d . . . . .
H16A_1 H 0.769413 -0.003388 0.707432 0.076 Uiso 1 1 calc R U . . .
H16B_1 H 0.775847 -0.007641 0.639806 0.076 Uiso 1 1 calc R U . . .
H16C_1 H 0.736221 -0.079269 0.659169 0.076 Uiso 1 1 calc R U . . .
C17_1 C 0.5714(4) -0.0458(2) 0.6934(3) 0.0579(13) Uani 1 1 d . . . . .
H17A_1 H 0.565094 -0.098678 0.681489 0.087 Uiso 1 1 calc R U . . .
H17B_1 H 0.505500 -0.032598 0.688375 0.087 Uiso 1 1 calc R U . . .
H17C_1 H 0.604120 -0.028083 0.734886 0.087 Uiso 1 1 calc R U . . .
C15_1 C 0.5878(4) -0.0485(2) 0.5900(2) 0.0571(13) Uani 1 1 d . . . . .
H15A_1 H 0.624248 -0.025507 0.564625 0.086 Uiso 1 1 calc R U . . .
H15B_1 H 0.518179 -0.043112 0.581973 0.086 Uiso 1 1 calc R U . . .
H15C_1 H 0.592196 -0.100053 0.581859 0.086 Uiso 1 1 calc R U . . .
C31_1 C 0.7101(3) 0.7560(2) 0.71690(19) 0.0429(10) Uani 1 1 d . . . . .
H31A_1 H 0.776998 0.749909 0.732775 0.064 Uiso 1 1 calc R U . . .
H31B_1 H 0.710556 0.806738 0.715930 0.064 Uiso 1 1 calc R U . . .
H31C_1 H 0.688321 0.724910 0.676804 0.064 Uiso 1 1 calc R U . . .
C32_1 C 0.6801(4) 0.7810(2) 0.81976(19) 0.0486(11) Uani 1 1 d . . . . .
H32A_1 H 0.635538 0.768948 0.845942 0.073 Uiso 1 1 calc R U . . .
H32B_1 H 0.685154 0.832468 0.820327 0.073 Uiso 1 1 calc R U . . .
H32C_1 H 0.745785 0.770884 0.833331 0.073 Uiso 1 1 calc R U . . .
C30_1 C 0.5364(3) 0.7506(2) 0.7346(3) 0.0538(12) Uani 1 1 d . . . . .
H30A_1 H 0.511930 0.722876 0.693634 0.081 Uiso 1 1 calc R U . . .
H30B_1 H 0.541066 0.802483 0.736824 0.081 Uiso 1 1 calc R U . . .
H30C_1 H 0.490535 0.736538 0.759454 0.081 Uiso 1 1 calc R U . . .
C50_1 C 0.0527(3) 0.2292(2) 0.41854(16) 0.0404(9) Uani 1 1 d . . . . .
C65_1 C 0.5047(3) 0.2766(2) 1.00493(15) 0.0346(8) Uani 1 1 d . . . . .
C85_1 C -0.0243(2) 0.05841(17) 0.78131(15) 0.0257(7) Uani 1 1 d . . . . .
H85_1 H -0.051245 0.023020 0.745368 0.031 Uiso 1 1 calc R U . . .
C90_1 C 0.0913(3) 0.22155(18) 0.94652(14) 0.0265(7) Uani 1 1 d . . . . .
C83_1 C 0.0364(3) 0.09147(18) 0.88463(16) 0.0280(7) Uani 1 1 d . . . . .
H83_1 H 0.050929 0.076963 0.920382 0.034 Uiso 1 1 calc R U . . .
C96_1 C 0.0334(2) 0.54513(17) 0.76060(15) 0.0242(7) Uani 1 1 d . . . . .
H96_1 H 0.010295 0.553518 0.723217 0.029 Uiso 1 1 calc R U . . .
C105_1 C 0.1390(2) 0.50625(17) 0.93176(14) 0.0223(6) Uani 1 1 d . . . . .
C98_1 C 0.0969(2) 0.58778(17) 0.86334(14) 0.0239(6) Uani 1 1 d . . . . .
H98_1 H 0.116441 0.627429 0.897206 0.029 Uiso 1 1 calc R U . . .
C75B_1 C -0.1642(5) 0.2527(3) 0.5533(3) 0.0339(12) Uani 0.629(4) 1 d D U P A 2
H75A_1 H -0.229608 0.249220 0.565293 0.041 Uiso 0.629(4) 1 calc R U P A 2
H75B_1 H -0.171875 0.264105 0.514240 0.041 Uiso 0.629(4) 1 calc R U P A 2
C76B_1 C -0.1860(8) 0.1941(5) 0.5597(4) 0.0325(15) Uani 0.371(4) 1 d D U P A 1
H76A_1 H -0.215199 0.154305 0.524196 0.039 Uiso 0.371(4) 1 calc R U P A 1
H76B_1 H -0.240407 0.215444 0.575437 0.039 Uiso 0.371(4) 1 calc R U P A 1
C53_1 C -0.0382(4) 0.1691(3) 0.39834(19) 0.0563(13) Uani 1 1 d . . . . .
H53A_1 H -0.070384 0.168417 0.358323 0.084 Uiso 1 1 calc R U . . .
H53B_1 H -0.084803 0.177954 0.425302 0.084 Uiso 1 1 calc R U . . .
H53C_1 H -0.017897 0.122255 0.398436 0.084 Uiso 1 1 calc R U . . .
C52_1 C 0.1231(4) 0.2158(4) 0.37557(18) 0.0657(16) Uani 1 1 d . . . . .
H52A_1 H 0.144399 0.169208 0.375466 0.099 Uiso 1 1 calc R U . . .
H52B_1 H 0.181016 0.254694 0.387701 0.099 Uiso 1 1 calc R U . . .
H52C_1 H 0.089224 0.214677 0.335813 0.099 Uiso 1 1 calc R U . . .
C51_1 C 0.0180(5) 0.3015(3) 0.4171(2) 0.0706(16) Uani 1 1 d . . . . .
H51A_1 H -0.018082 0.298462 0.377456 0.106 Uiso 1 1 calc R U . . .
H51B_1 H 0.075599 0.340571 0.427307 0.106 Uiso 1 1 calc R U . . .
H51C_1 H -0.025684 0.311437 0.445725 0.106 Uiso 1 1 calc R U . . .
C68_1 C 0.4450(4) 0.2289(3) 1.03440(19) 0.0622(14) Uani 1 1 d . U . . .
H68A_1 H 0.437025 0.178169 1.012442 0.093 Uiso 1 1 calc R U . . .
H68B_1 H 0.379667 0.242694 1.034953 0.093 Uiso 1 1 calc R U . . .
H68C_1 H 0.479336 0.234662 1.074977 0.093 Uiso 1 1 calc R U . . .
C67_1 C 0.6043(4) 0.2505(4) 1.0047(2) 0.082(2) Uani 1 1 d . U . . .
H67A_1 H 0.636175 0.253664 1.045285 0.124 Uiso 1 1 calc R U . . .
H67B_1 H 0.647094 0.281056 0.987078 0.124 Uiso 1 1 calc R U . . .
H67C_1 H 0.593193 0.200131 0.981497 0.124 Uiso 1 1 calc R U . . .
C66_1 C 0.5241(7) 0.3534(3) 1.0389(2) 0.104(3) Uani 1 1 d . U . . .
H66A_1 H 0.461091 0.369288 1.043910 0.155 Uiso 1 1 calc R U . . .
H66B_1 H 0.559497 0.383512 1.017592 0.155 Uiso 1 1 calc R U . . .
H66C_1 H 0.564477 0.358099 1.077794 0.155 Uiso 1 1 calc R U . . .
C84_1 C -0.0002(3) 0.03647(18) 0.83208(16) 0.0283(7) Uani 1 1 d . . . . .
C91_1 C 0.1858(3) 0.2705(2) 0.94350(16) 0.0326(8) Uani 1 1 d . . . . .
H91A_1 H 0.171201 0.297332 0.913495 0.049 Uiso 1 1 calc R U . . .
H91B_1 H 0.235552 0.240725 0.933052 0.049 Uiso 1 1 calc R U . . .
H91C_1 H 0.211439 0.304665 0.982008 0.049 Uiso 1 1 calc R U . . .
C92_1 C 0.0101(3) 0.26646(19) 0.96058(15) 0.0293(7) Uani 1 1 d . . . . .
H92A_1 H 0.035796 0.304972 0.996727 0.044 Uiso 1 1 calc R U . . .
H92B_1 H -0.047412 0.234921 0.966204 0.044 Uiso 1 1 calc R U . . .
H92C_1 H -0.009535 0.288058 0.927749 0.044 Uiso 1 1 calc R U . . .
C93_1 C 0.1157(4) 0.1864(2) 0.99804(16) 0.0414(9) Uani 1 1 d . . . . .
H93A_1 H 0.165865 0.156110 0.990068 0.062 Uiso 1 1 calc R U . . .
H93B_1 H 0.055649 0.156319 1.002315 0.062 Uiso 1 1 calc R U . . .
H93C_1 H 0.141243 0.224284 1.034577 0.062 Uiso 1 1 calc R U . . .
C97_1 C 0.0635(2) 0.60271(17) 0.80866(15) 0.0248(7) Uani 1 1 d . . . . .
C106_1 C 0.2355(2) 0.47497(19) 0.93241(15) 0.0271(7) Uani 1 1 d . . . . .
H10A_1 H 0.255105 0.464107 0.970634 0.041 Uiso 1 1 calc R U . . .
H10B_1 H 0.287900 0.510476 0.926172 0.041 Uiso 1 1 calc R U . . .
H10C_1 H 0.224713 0.430420 0.900851 0.041 Uiso 1 1 calc R U . . .
C107_1 C 0.0591(3) 0.45266(18) 0.94596(14) 0.0262(7) Uani 1 1 d . . . . .
H10D_1 H 0.051218 0.405157 0.918275 0.039 Uiso 1 1 calc R U . . .
H10E_1 H -0.003917 0.470444 0.942285 0.039 Uiso 1 1 calc R U . . .
H10F_1 H 0.078881 0.448219 0.986385 0.039 Uiso 1 1 calc R U . . .
C108_1 C 0.1593(3) 0.57632(18) 0.98103(15) 0.0312(8) Uani 1 1 d . . . . .
H10G_1 H 0.182129 0.565764 1.018993 0.047 Uiso 1 1 calc R U . . .
H10H_1 H 0.098331 0.596504 0.982424 0.047 Uiso 1 1 calc R U . . .
H10I_1 H 0.210403 0.611482 0.973178 0.047 Uiso 1 1 calc R U . . .
C86_1 C -0.0104(3) -0.04345(19) 0.83364(18) 0.0377(9) Uani 1 1 d . . . . .
C101_1 C 0.0614(3) 0.68181(18) 0.80573(16) 0.0321(8) Uani 1 1 d . . . . .
C87_1 C -0.0571(7) -0.0935(3) 0.7760(3) 0.117(3) Uani 1 1 d . U . . .
H87A_1 H -0.125181 -0.086129 0.765113 0.176 Uiso 1 1 calc R U . . .
H87B_1 H -0.057534 -0.143645 0.778827 0.176 Uiso 1 1 calc R U . . .
H87C_1 H -0.019393 -0.084029 0.745862 0.176 Uiso 1 1 calc R U . . .
C88_1 C 0.0898(5) -0.0582(3) 0.8575(4) 0.098(3) Uani 1 1 d . U . . .
H88A_1 H 0.134108 -0.053044 0.829594 0.147 Uiso 1 1 calc R U . . .
H88B_1 H 0.082809 -0.107664 0.862800 0.147 Uiso 1 1 calc R U . . .
H88C_1 H 0.117429 -0.023635 0.895560 0.147 Uiso 1 1 calc R U . . .
C89_1 C -0.0784(7) -0.0570(3) 0.8778(3) 0.099(3) Uani 1 1 d . U . . .
H89A_1 H -0.048121 -0.027045 0.917418 0.149 Uiso 1 1 calc R U . . .
H89B_1 H -0.087127 -0.108286 0.878453 0.149 Uiso 1 1 calc R U . . .
H89C_1 H -0.143066 -0.044385 0.865570 0.149 Uiso 1 1 calc R U . . .
C103_1 C 0.1644(4) 0.7294(2) 0.8363(2) 0.0586(13) Uani 1 1 d . . . . .
H10J_1 H 0.177750 0.728448 0.877975 0.088 Uiso 1 1 calc R U . . .
H10K_1 H 0.163983 0.779376 0.833337 0.088 Uiso 1 1 calc R U . . .
H10L_1 H 0.215985 0.710183 0.816739 0.088 Uiso 1 1 calc R U . . .
C104_1 C -0.0171(5) 0.7100(3) 0.8392(3) 0.0651(14) Uani 1 1 d . . . . .
H10M_1 H -0.082461 0.681540 0.819844 0.098 Uiso 1 1 calc R U . . .
H10N_1 H -0.016765 0.761039 0.839227 0.098 Uiso 1 1 calc R U . . .
H10O_1 H -0.002349 0.705630 0.879965 0.098 Uiso 1 1 calc R U . . .
C102_1 C 0.0420(5) 0.6892(3) 0.7433(2) 0.0703(17) Uani 1 1 d . . . . .
H10P_1 H 0.089530 0.667090 0.721683 0.105 Uiso 1 1 calc R U . . .
H10Q_1 H 0.049155 0.740677 0.743439 0.105 Uiso 1 1 calc R U . . .
H10R_1 H -0.025439 0.664750 0.724012 0.105 Uiso 1 1 calc R U . . .
C6_2 C 0.7255(6) -0.0445(4) 0.9756(5) 0.112(2) Uani 1 1 d . U . . .
C3_2 C 0.6715(6) 0.0797(3) 1.0539(3) 0.0850(15) Uani 1 1 d . U . . .
C4_2 C 0.6307(6) 0.0310(4) 0.9977(3) 0.0894(13) Uani 1 1 d . U . . .
C2_2 C 0.5985(9) 0.0917(6) 1.0964(5) 0.128(2) Uani 1 1 d . U . . .
C10_2 C 0.5315(6) -0.0040(3) 0.9821(3) 0.0868(15) Uani 1 1 d . U . . .
C5_2 C 0.6848(7) 0.0158(4) 0.9601(4) 0.1041(16) Uani 1 1 d . U . . .
C1_2 C 0.6454(12) 0.1413(8) 1.1562(6) 0.172(4) Uani 1 1 d . U . . .
C11_2 C 0.5053(8) -0.0582(5) 0.9182(4) 0.115(2) Uani 1 1 d . U . . .
C8_2 C 0.7832(9) 0.0791(5) 0.9654(5) 0.135(3) Uani 1 1 d . U . . .
C7_2 C 0.6368(9) 0.0083(7) 0.8899(5) 0.135(3) Uani 1 1 d . U . . .
O2_2 O 0.5938(10) 0.1536(7) 1.1963(5) 0.237(5) Uani 1 1 d . U . . .
O1_2 O 0.5654(8) -0.0738(5) 0.8753(4) 0.174(3) Uani 1 1 d . U . . .
F4_3 F 0.2223(2) 0.49071(15) 0.53837(12) 0.0568(7) Uani 1 1 d . . . . .
P1_3 P 0.25805(9) 0.57168(7) 0.53549(5) 0.0473(3) Uani 1 1 d . . . . .
F3_3 F 0.35417(19) 0.57769(15) 0.58447(12) 0.0538(6) Uani 1 1 d . . . . .
F5_3 F 0.1990(2) 0.60012(16) 0.58629(13) 0.0608(7) Uani 1 1 d . . . . .
F2_3 F 0.3183(3) 0.54227(18) 0.48486(13) 0.0695(8) Uani 1 1 d . . . . .
F6_3 F 0.2933(3) 0.65253(17) 0.53237(15) 0.0722(9) Uani 1 1 d . . . . .
F1_3 F 0.1622(3) 0.5653(2) 0.48628(15) 0.0830(10) Uani 1 1 d . . . . .
C2_4 C 0.7995(3) 0.5469(2) 0.6432(2) 0.0517(11) Uani 1 1 d . . . . .
H2A_4 H 0.758679 0.554946 0.608382 0.078 Uiso 1 1 calc R U . . .
H2B_4 H 0.869081 0.553420 0.639049 0.078 Uiso 1 1 calc R U . . .
H2C_4 H 0.791815 0.581760 0.678628 0.078 Uiso 1 1 calc R U . . .
N1_4 N 0.7423(2) 0.41616(19) 0.65252(14) 0.0370(7) Uani 1 1 d . . . . .
C1_4 C 0.7679(3) 0.4734(2) 0.64825(17) 0.0356(8) Uani 1 1 d . . . . .
O1_5 O 0.0161(3) 0.5067(2) 0.60404(16) 0.0631(9) Uani 1 1 d G . . . .
H1A_5 H 0.008955 0.502467 0.566173 0.095 Uiso 1 1 d G U . . .
H1B_5 H 0.041482 0.469271 0.609529 0.095 Uiso 1 1 d G U . . .
C2_6 C -0.3216(9) 0.1731(9) 0.3906(6) 0.073(3) Uani 0.5 1 d . U P B -1
N1_6 N -0.3364(8) 0.1453(8) 0.4229(7) 0.106(4) Uani 0.5 1 d . U P B -1
C1_6 C -0.3017(10) 0.2175(8) 0.3512(8) 0.115(6) Uani 0.5 1 d . U P B -1
H1A_6 H -0.275464 0.190029 0.318635 0.173 Uiso 0.5 1 calc R U P B -1
H1B_6 H -0.252845 0.260657 0.372542 0.173 Uiso 0.5 1 calc R U P B -1
H1C_6 H -0.362997 0.232134 0.335405 0.173 Uiso 0.5 1 calc R U P B -1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn -0.5299 2.8052 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 '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
N5_1 C73A H73A 113.1 . . ?
N5_1 C73A C78B_1 96.5(5) . . ?
C78B_1 C73A H73A 113.1 . . ?
C74_1 C73A H73A 113.1 . . ?
C74_1 C73A N5_1 114.2(5) . . ?
C74_1 C73A C78B_1 105.5(6) . . ?
N6_1 C78A H78A 111.2 . . ?
N6_1 C78A C73B_1 102.6(4) . . ?
N6_1 C78A C77_1 114.8(4) . . ?
C73B_1 C78A H78A 111.2 . . ?
C73B_1 C78A C77_1 105.2(4) . . ?
C77_1 C78A H78A 111.2 . . ?
H75A C75A H75B 109.0 . . ?
C74_1 C75A H75A 110.9 . . ?
C74_1 C75A H75B 110.9 . . ?
C74_1 C75A C76B_1 104.1(7) . . ?
C76B_1 C75A H75A 110.9 . . ?
C76B_1 C75A H75B 110.9 . . ?
H76A C76A H76B 108.5 . . ?
C77_1 C76A H76A 110.2 . . ?
C77_1 C76A H76B 110.2 . . ?
C75B_1 C76A H76A 110.2 . . ?
C75B_1 C76A H76B 110.2 . . ?
C75B_1 C76A C77_1 107.7(5) . . ?
N4_1 C37A H37A 110.0 . . ?
N4_1 C37A C38B_1 102.9(4) . . ?
N4_1 C37A C42_1 115.3(3) . . ?
C38B_1 C37A H37A 110.0 . . ?
C42_1 C37A H37A 110.0 . . ?
C42_1 C37A C38B_1 108.5(4) . . ?
N3_1 C38A H38A 108.7 . . ?
C37B_1 C38A H38A 108.7 . . ?
C37B_1 C38A N3_1 105.3(7) . . ?
C37B_1 C38A C39_1 111.2(8) . . ?
C39_1 C38A H38A 108.7 . . ?
C39_1 C38A N3_1 114.0(6) . . ?
H41A C41A H41B 108.2 . . ?
C42_1 C41A H41A 109.6 . . ?
C42_1 C41A H41B 109.6 . . ?
C42_1 C41A C40B_1 110.1(4) . . ?
C40B_1 C41A H41A 109.6 . . ?
C40B_1 C41A H41B 109.6 . . ?
H40A C40A H40B 107.9 . . ?
C39_1 C40A H40A 109.2 . . ?
C39_1 C40A H40B 109.2 . . ?
C41B_1 C40A H40A 109.2 . . ?
C41B_1 C40A H40B 109.2 . . ?
C41B_1 C40A C39_1 111.9(8) . . ?
C2_1 C3_1 H3_1 102(4) . . ?
C4_1 C3_1 H3_1 117(4) . . ?
C4_1 C3_1 C2_1 112.7(4) . . ?
O4_1 Mn1_1 O1_1 99.18(10) . . ?
O4_1 Mn1_1 O3_1 93.87(9) . . ?
O4_1 Mn1_1 N2_1 91.09(10) . . ?
O4_1 Mn1_1 N1_1 168.31(11) . . ?
O3_1 Mn1_1 O1_1 99.12(10) . . ?
O3_1 Mn1_1 N2_1 167.49(11) . . ?
O3_1 Mn1_1 N1_1 90.73(10) . . ?
N2_1 Mn1_1 O1_1 91.39(11) . . ?
N2_1 Mn1_1 N1_1 82.34(11) . . ?
N1_1 Mn1_1 O1_1 90.67(11) . . ?
Mn1_1 O1_1 Mn2_1 166.19(12) . . ?
C9_1 O4_1 Mn1_1 128.4(2) . . ?
C28_1 O3_1 Mn1_1 130.18(19) . . ?
C7_1 N2_1 Mn1_1 123.6(2) . . ?
C7_1 N2_1 C6_1 123.4(3) . . ?
C6_1 N2_1 Mn1_1 113.0(2) . . ?
C22_1 N1_1 Mn1_1 126.4(2) . . ?
C22_1 N1_1 C1_1 122.8(3) . . ?
C1_1 N1_1 Mn1_1 110.8(2) . . ?
O1_1 Mn2_1 O2_1 174.03(10) . . ?
O5_1 Mn2_1 O1_1 91.77(10) . . ?
O5_1 Mn2_1 O2_1 92.53(10) . . ?
O5_1 Mn2_1 N4_1 173.54(10) . . ?
O5_1 Mn2_1 N3_1 91.36(11) . . ?
O6_1 Mn2_1 O1_1 94.17(10) . . ?
O6_1 Mn2_1 O5_1 94.26(10) . . ?
O6_1 Mn2_1 O2_1 89.63(11) . . ?
O6_1 Mn2_1 N4_1 92.20(10) . . ?
O6_1 Mn2_1 N3_1 173.22(11) . . ?
N4_1 Mn2_1 O1_1 87.80(10) . . ?
N4_1 Mn2_1 O2_1 87.46(11) . . ?
N4_1 Mn2_1 N3_1 82.19(11) . . ?
N3_1 Mn2_1 O1_1 89.43(11) . . ?
N3_1 Mn2_1 O2_1 86.33(12) . . ?
O4_1 C9_1 C8_1 121.7(3) . . ?
O4_1 C9_1 C10_1 119.5(3) . . ?
C10_1 C9_1 C8_1 118.8(3) . . ?
O3_1 C28_1 C23_1 122.3(3) . . ?
O3_1 C28_1 C27_1 119.0(3) . . ?
C23_1 C28_1 C27_1 118.7(3) . . ?
N2_1 C7_1 H7_1 116.7 . . ?
N2_1 C7_1 C8_1 126.6(3) . . ?
C8_1 C7_1 H7_1 116.7 . . ?
N2_1 C6_1 H6_1 108.9 . . ?
N2_1 C6_1 C1_1 105.7(3) . . ?
N2_1 C6_1 C5_1 113.8(3) . . ?
C1_1 C6_1 H6_1 108.9 . . ?
C1_1 C6_1 C5_1 110.6(3) . . ?
C5_1 C6_1 H6_1 108.9 . . ?
N1_1 C22_1 H22_1 117.5 . . ?
N1_1 C22_1 C23_1 125.0(3) . . ?
C23_1 C22_1 H22_1 117.5 . . ?
N1_1 C1_1 C6_1 105.3(3) . . ?
N1_1 C1_1 H1_1 107.7 . . ?
N1_1 C1_1 C2_1 116.5(3) . . ?
C6_1 C1_1 H1_1 107.7 . . ?
C6_1 C1_1 C2_1 111.5(3) . . ?
C2_1 C1_1 H1_1 107.7 . . ?
C45_1 O5_1 Mn2_1 131.0(2) . . ?
C60_1 O6_1 Mn2_1 130.4(2) . . ?
Mn3_1 O2_1 Mn2_1 172.48(15) . . ?
C37A N4_1 Mn2_1 111.6(2) . . ?
C58_1 N4_1 C37A 122.8(3) . . ?
C58_1 N4_1 Mn2_1 124.7(2) . . ?
C58_1 N4_1 C37B_1 120.0(4) . . ?
C37B_1 N4_1 Mn2_1 112.2(3) . . ?
C38A N3_1 Mn2_1 111.5(3) . . ?
C43_1 N3_1 C38A 120.4(4) . . ?
C43_1 N3_1 Mn2_1 125.6(2) . . ?
C43_1 N3_1 C38B_1 121.3(3) . . ?
C38B_1 N3_1 Mn2_1 111.7(2) . . ?
C9_1 C8_1 C7_1 122.3(3) . . ?
C13_1 C8_1 C9_1 120.4(3) . . ?
C13_1 C8_1 C7_1 117.2(3) . . ?
C9_1 C10_1 C18_1 120.5(3) . . ?
C11_1 C10_1 C9_1 117.4(3) . . ?
C11_1 C10_1 C18_1 122.1(3) . . ?
C28_1 C23_1 C22_1 122.9(3) . . ?
C24_1 C23_1 C28_1 120.2(3) . . ?
C24_1 C23_1 C22_1 116.9(3) . . ?
C28_1 C27_1 C33_1 120.5(3) . . ?
C26_1 C27_1 C28_1 117.7(3) . . ?
C26_1 C27_1 C33_1 121.7(3) . . ?
C6_1 C5_1 H5A_1 110.1 . . ?
C6_1 C5_1 H5B_1 110.1 . . ?
C6_1 C5_1 C4_1 108.1(3) . . ?
H5A_1 C5_1 H5B_1 108.4 . . ?
C4_1 C5_1 H5A_1 110.1 . . ?
C4_1 C5_1 H5B_1 110.1 . . ?
C3_1 C2_1 H2A_1 109.8 . . ?
C3_1 C2_1 H2B_1 109.8 . . ?
C1_1 C2_1 C3_1 109.3(3) . . ?
C1_1 C2_1 H2A_1 109.8 . . ?
C1_1 C2_1 H2B_1 109.8 . . ?
H2A_1 C2_1 H2B_1 108.3 . . ?
O5_1 C45_1 C44_1 122.4(3) . . ?
O5_1 C45_1 C46_1 118.9(3) . . ?
C44_1 C45_1 C46_1 118.6(3) . . ?
O6_1 C60_1 C59_1 122.3(3) . . ?
O6_1 C60_1 C61_1 119.1(3) . . ?
C59_1 C60_1 C61_1 118.6(3) . . ?
O2_1 Mn3_1 N5_1 95.67(13) . . ?
O2_1 Mn3_1 N6_1 93.64(12) . . ?
O8_1 Mn3_1 O2_1 103.90(11) . . ?
O8_1 Mn3_1 N5_1 159.63(13) . . ?
O8_1 Mn3_1 N6_1 90.83(11) . . ?
O7_1 Mn3_1 O2_1 99.85(11) . . ?
O7_1 Mn3_1 O8_1 91.37(10) . . ?
O7_1 Mn3_1 N5_1 90.78(11) . . ?
O7_1 Mn3_1 N6_1 165.38(13) . . ?
N6_1 Mn3_1 N5_1 82.26(12) . . ?
N4_1 C58_1 H58_1 116.8 . . ?
N4_1 C58_1 C59_1 126.3(3) . . ?
C59_1 C58_1 H58_1 116.8 . . ?
C38A C37B_1 N4_1 105.9(7) . . ?
C38A C37B_1 H37B_1 108.4 . . ?
C38A C37B_1 C42_1 111.7(8) . . ?
N4_1 C37B_1 H37B_1 108.4 . . ?
C42_1 C37B_1 N4_1 113.9(6) . . ?
C42_1 C37B_1 H37B_1 108.4 . . ?
N3_1 C43_1 H43_1 117.0 . . ?
N3_1 C43_1 C44_1 125.9(3) . . ?
C44_1 C43_1 H43_1 117.0 . . ?
C37A C38B_1 H38B_1 109.8 . . ?
N3_1 C38B_1 C37A 104.2(4) . . ?
N3_1 C38B_1 H38B_1 109.8 . . ?
N3_1 C38B_1 C39_1 113.5(4) . . ?
C39_1 C38B_1 C37A 109.7(4) . . ?
C39_1 C38B_1 H38B_1 109.8 . . ?
C8_1 C13_1 H13_1 119.1 . . ?
C12_1 C13_1 C8_1 121.9(3) . . ?
C12_1 C13_1 H13_1 119.1 . . ?
C10_1 C18_1 C19_1 110.1(3) . . ?
C10_1 C18_1 C21_1 109.9(3) . . ?
C19_1 C18_1 C21_1 109.5(3) . . ?
C20_1 C18_1 C10_1 112.0(3) . . ?
C20_1 C18_1 C19_1 107.9(3) . . ?
C20_1 C18_1 C21_1 107.4(3) . . ?
C10_1 C11_1 H11_1 117.7 . . ?
C10_1 C11_1 C12_1 124.5(3) . . ?
C12_1 C11_1 H11_1 117.7 . . ?
C23_1 C24_1 H24_1 119.0 . . ?
C25_1 C24_1 C23_1 121.9(3) . . ?
C25_1 C24_1 H24_1 119.0 . . ?
C27_1 C33_1 C34_1 109.0(3) . . ?
C27_1 C33_1 C36_1 110.7(3) . . ?
C34_1 C33_1 C36_1 110.6(3) . . ?
C35_1 C33_1 C27_1 111.5(3) . . ?
C35_1 C33_1 C34_1 107.7(3) . . ?
C35_1 C33_1 C36_1 107.3(3) . . ?
C27_1 C26_1 H26_1 117.8 . . ?
C27_1 C26_1 C25_1 124.4(3) . . ?
C25_1 C26_1 H26_1 117.8 . . ?
C3_1 C4_1 C5_1 111.0(4) . . ?
C3_1 C4_1 H4A_1 109.4 . . ?
C3_1 C4_1 H4B_1 109.4 . . ?
C5_1 C4_1 H4A_1 109.4 . . ?
C5_1 C4_1 H4B_1 109.4 . . ?
H4A_1 C4_1 H4B_1 108.0 . . ?
C45_1 C44_1 C43_1 123.5(3) . . ?
C49_1 C44_1 C45_1 120.3(3) . . ?
C49_1 C44_1 C43_1 116.2(3) . . ?
C45_1 C46_1 C54_1 120.4(3) . . ?
C47_1 C46_1 C45_1 117.6(3) . . ?
C47_1 C46_1 C54_1 122.0(3) . . ?
C60_1 C59_1 C58_1 123.4(3) . . ?
C64_1 C59_1 C60_1 120.2(3) . . ?
C64_1 C59_1 C58_1 116.4(3) . . ?
C60_1 C61_1 C69_1 120.1(3) . . ?
C62_1 C61_1 C60_1 117.7(3) . . ?
C62_1 C61_1 C69_1 122.2(3) . . ?
C81_1 O8_1 Mn3_1 130.9(2) . . ?
C100_1 O7_1 Mn3_1 132.4(2) . . ?
C73A N5_1 Mn3_1 109.7(3) . . ?
C94_1 N5_1 C73A 120.7(4) . . ?
C94_1 N5_1 Mn3_1 125.9(2) . . ?
C94_1 N5_1 C73B_1 120.6(3) . . ?
C73B_1 N5_1 Mn3_1 112.1(2) . . ?
C78A N6_1 Mn3_1 111.2(2) . . ?
C79_1 N6_1 C78A 120.6(3) . . ?
C79_1 N6_1 Mn3_1 125.4(2) . . ?
C79_1 N6_1 C78B_1 123.2(4) . . ?
C78B_1 N6_1 Mn3_1 109.1(3) . . ?
C37A C42_1 H42C_1 109.8 . . ?
C37A C42_1 H42D_1 109.8 . . ?
C41A C42_1 C37A 109.5(3) . . ?
C41A C42_1 H42C_1 109.8 . . ?
C41A C42_1 H42D_1 109.8 . . ?
C37B_1 C42_1 H42A_1 110.1 . . ?
C37B_1 C42_1 H42B_1 110.1 . . ?
C37B_1 C42_1 C41B_1 107.8(5) . . ?
H42A_1 C42_1 H42B_1 108.5 . . ?
H42C_1 C42_1 H42D_1 108.2 . . ?
C41B_1 C42_1 H42A_1 110.1 . . ?
C41B_1 C42_1 H42B_1 110.1 . . ?
C38A C39_1 C40A 110.9(6) . . ?
C38A C39_1 H39A_1 109.5 . . ?
C38A C39_1 H39B_1 109.5 . . ?
C40A C39_1 H39A_1 109.5 . . ?
C40A C39_1 H39B_1 109.5 . . ?
C38B_1 C39_1 H39C_1 109.8 . . ?
C38B_1 C39_1 H39D_1 109.8 . . ?
H39C_1 C39_1 H39D_1 108.3 . . ?
H39A_1 C39_1 H39B_1 108.0 . . ?
C40B_1 C39_1 C38B_1 109.2(4) . . ?
C40B_1 C39_1 H39C_1 109.8 . . ?
C40B_1 C39_1 H39D_1 109.8 . . ?
C13_1 C12_1 C11_1 116.9(3) . . ?
C13_1 C12_1 C14_1 123.3(3) . . ?
C11_1 C12_1 C14_1 119.8(3) . . ?
C18_1 C19_1 H19A_1 109.5 . . ?
C18_1 C19_1 H19B_1 109.5 . . ?
C18_1 C19_1 H19C_1 109.5 . . ?
H19A_1 C19_1 H19B_1 109.5 . . ?
H19A_1 C19_1 H19C_1 109.5 . . ?
H19B_1 C19_1 H19C_1 109.5 . . ?
C18_1 C21_1 H21A_1 109.5 . . ?
C18_1 C21_1 H21B_1 109.5 . . ?
C18_1 C21_1 H21C_1 109.5 . . ?
H21A_1 C21_1 H21B_1 109.5 . . ?
H21A_1 C21_1 H21C_1 109.5 . . ?
H21B_1 C21_1 H21C_1 109.5 . . ?
C18_1 C20_1 H20A_1 109.5 . . ?
C18_1 C20_1 H20B_1 109.5 . . ?
C18_1 C20_1 H20C_1 109.5 . . ?
H20A_1 C20_1 H20B_1 109.5 . . ?
H20A_1 C20_1 H20C_1 109.5 . . ?
H20B_1 C20_1 H20C_1 109.5 . . ?
C24_1 C25_1 C26_1 117.0(3) . . ?
C24_1 C25_1 C29_1 120.9(3) . . ?
C26_1 C25_1 C29_1 122.1(3) . . ?
C33_1 C34_1 H34A_1 109.5 . . ?
C33_1 C34_1 H34B_1 109.5 . . ?
C33_1 C34_1 H34C_1 109.5 . . ?
H34A_1 C34_1 H34B_1 109.5 . . ?
H34A_1 C34_1 H34C_1 109.5 . . ?
H34B_1 C34_1 H34C_1 109.5 . . ?
C33_1 C36_1 H36A_1 109.5 . . ?
C33_1 C36_1 H36B_1 109.5 . . ?
C33_1 C36_1 H36C_1 109.5 . . ?
H36A_1 C36_1 H36B_1 109.5 . . ?
H36A_1 C36_1 H36C_1 109.5 . . ?
H36B_1 C36_1 H36C_1 109.5 . . ?
C33_1 C35_1 H35A_1 109.5 . . ?
C33_1 C35_1 H35B_1 109.5 . . ?
C33_1 C35_1 H35C_1 109.5 . . ?
H35A_1 C35_1 H35B_1 109.5 . . ?
H35A_1 C35_1 H35C_1 109.5 . . ?
H35B_1 C35_1 H35C_1 109.5 . . ?
C44_1 C49_1 H49_1 119.0 . . ?
C48_1 C49_1 C44_1 121.9(3) . . ?
C48_1 C49_1 H49_1 119.0 . . ?
C46_1 C47_1 H47_1 117.6 . . ?
C46_1 C47_1 C48_1 124.8(3) . . ?
C48_1 C47_1 H47_1 117.6 . . ?
C46_1 C54_1 C55_1 109.6(3) . . ?
C46_1 C54_1 C56_1 110.1(3) . . ?
C46_1 C54_1 C57_1 112.1(3) . . ?
C55_1 C54_1 C56_1 110.1(3) . . ?
C55_1 C54_1 C57_1 107.6(3) . . ?
C57_1 C54_1 C56_1 107.3(3) . . ?
C59_1 C64_1 H64_1 119.0 . . ?
C63_1 C64_1 C59_1 122.0(3) . . ?
C63_1 C64_1 H64_1 119.0 . . ?
C61_1 C69_1 C71_1 111.6(3) . . ?
C72_1 C69_1 C61_1 109.5(3) . . ?
C72_1 C69_1 C71_1 106.3(3) . . ?
C70_1 C69_1 C61_1 110.6(3) . . ?
C70_1 C69_1 C72_1 110.3(3) . . ?
C70_1 C69_1 C71_1 108.4(3) . . ?
C61_1 C62_1 H62_1 117.7 . . ?
C61_1 C62_1 C63_1 124.7(3) . . ?
C63_1 C62_1 H62_1 117.7 . . ?
O8_1 C81_1 C80_1 122.0(3) . . ?
O8_1 C81_1 C82_1 119.4(3) . . ?
C80_1 C81_1 C82_1 118.6(3) . . ?
O7_1 C100_1 C95_1 122.0(3) . . ?
O7_1 C100_1 C99_1 119.2(3) . . ?
C95_1 C100_1 C99_1 118.7(3) . . ?
N5_1 C94_1 H94_1 117.0 . . ?
N5_1 C94_1 C95_1 126.1(3) . . ?
C95_1 C94_1 H94_1 117.0 . . ?
C78A C73B_1 H73B_1 110.7 . . ?
C78A C73B_1 C74_1 108.8(4) . . ?
N5_1 C73B_1 C78A 104.8(4) . . ?
N5_1 C73B_1 H73B_1 110.7 . . ?
N5_1 C73B_1 C74_1 110.9(4) . . ?
C74_1 C73B_1 H73B_1 110.7 . . ?
N6_1 C79_1 H79_1 116.9 . . ?
N6_1 C79_1 C80_1 126.1(3) . . ?
C80_1 C79_1 H79_1 116.9 . . ?
C73A C78B_1 N6_1 101.6(6) . . ?
C73A C78B_1 H78B_1 113.3 . . ?
C73A C78B_1 C77_1 108.0(6) . . ?
N6_1 C78B_1 H78B_1 113.3 . . ?
N6_1 C78B_1 C77_1 106.6(5) . . ?
C77_1 C78B_1 H78B_1 113.3 . . ?
C40A C41B_1 C42_1 114.4(8) . . ?
C40A C41B_1 H41A_1 108.7 . . ?
C40A C41B_1 H41B_1 108.7 . . ?
C42_1 C41B_1 H41A_1 108.7 . . ?
C42_1 C41B_1 H41B_1 108.7 . . ?
H41A_1 C41B_1 H41B_1 107.6 . . ?
C41A C40B_1 H40A_1 109.4 . . ?
C41A C40B_1 H40B_1 109.4 . . ?
C39_1 C40B_1 C41A 111.2(5) . . ?
C39_1 C40B_1 H40A_1 109.4 . . ?
C39_1 C40B_1 H40B_1 109.4 . . ?
H40A_1 C40B_1 H40B_1 108.0 . . ?
C12_1 C14_1 C15_1 111.7(3) . . ?
C16_1 C14_1 C12_1 109.7(3) . . ?
C16_1 C14_1 C17_1 109.9(4) . . ?
C16_1 C14_1 C15_1 107.3(4) . . ?
C17_1 C14_1 C12_1 109.9(3) . . ?
C17_1 C14_1 C15_1 108.3(4) . . ?
C25_1 C29_1 C32_1 112.2(3) . . ?
C31_1 C29_1 C25_1 108.1(3) . . ?
C31_1 C29_1 C32_1 107.7(3) . . ?
C30_1 C29_1 C25_1 109.5(3) . . ?
C30_1 C29_1 C31_1 109.4(3) . . ?
C30_1 C29_1 C32_1 109.9(4) . . ?
C49_1 C48_1 C47_1 116.7(3) . . ?
C49_1 C48_1 C50_1 122.8(3) . . ?
C47_1 C48_1 C50_1 120.5(3) . . ?
C54_1 C55_1 H55A_1 109.5 . . ?
C54_1 C55_1 H55B_1 109.5 . . ?
C54_1 C55_1 H55C_1 109.5 . . ?
H55A_1 C55_1 H55B_1 109.5 . . ?
H55A_1 C55_1 H55C_1 109.5 . . ?
H55B_1 C55_1 H55C_1 109.5 . . ?
C54_1 C56_1 H56A_1 109.5 . . ?
C54_1 C56_1 H56B_1 109.5 . . ?
C54_1 C56_1 H56C_1 109.5 . . ?
H56A_1 C56_1 H56B_1 109.5 . . ?
H56A_1 C56_1 H56C_1 109.5 . . ?
H56B_1 C56_1 H56C_1 109.5 . . ?
C54_1 C57_1 H57A_1 109.5 . . ?
C54_1 C57_1 H57B_1 109.5 . . ?
C54_1 C57_1 H57C_1 109.5 . . ?
H57A_1 C57_1 H57B_1 109.5 . . ?
H57A_1 C57_1 H57C_1 109.5 . . ?
H57B_1 C57_1 H57C_1 109.5 . . ?
C64_1 C63_1 C62_1 116.6(3) . . ?
C64_1 C63_1 C65_1 122.7(3) . . ?
C62_1 C63_1 C65_1 120.6(3) . . ?
C69_1 C72_1 H72A_1 109.5 . . ?
C69_1 C72_1 H72B_1 109.5 . . ?
C69_1 C72_1 H72C_1 109.5 . . ?
H72A_1 C72_1 H72B_1 109.5 . . ?
H72A_1 C72_1 H72C_1 109.5 . . ?
H72B_1 C72_1 H72C_1 109.5 . . ?
C69_1 C70_1 H70A_1 109.5 . . ?
C69_1 C70_1 H70B_1 109.5 . . ?
C69_1 C70_1 H70C_1 109.5 . . ?
H70A_1 C70_1 H70B_1 109.5 . . ?
H70A_1 C70_1 H70C_1 109.5 . . ?
H70B_1 C70_1 H70C_1 109.5 . . ?
C69_1 C71_1 H71A_1 109.5 . . ?
C69_1 C71_1 H71B_1 109.5 . . ?
C69_1 C71_1 H71C_1 109.5 . . ?
H71A_1 C71_1 H71B_1 109.5 . . ?
H71A_1 C71_1 H71C_1 109.5 . . ?
H71B_1 C71_1 H71C_1 109.5 . . ?
C81_1 C80_1 C79_1 122.8(3) . . ?
C85_1 C80_1 C81_1 120.8(3) . . ?
C85_1 C80_1 C79_1 116.4(3) . . ?
C81_1 C82_1 C90_1 120.9(3) . . ?
C83_1 C82_1 C81_1 117.5(3) . . ?
C83_1 C82_1 C90_1 121.6(3) . . ?
C100_1 C95_1 C94_1 122.3(3) . . ?
C96_1 C95_1 C100_1 120.2(3) . . ?
C96_1 C95_1 C94_1 117.4(3) . . ?
C100_1 C99_1 C105_1 120.3(3) . . ?
C98_1 C99_1 C100_1 118.0(3) . . ?
C98_1 C99_1 C105_1 121.7(3) . . ?
C73A C74_1 C75A 110.4(5) . . ?
C73A C74_1 H74A_1 109.6 . . ?
C73A C74_1 H74B_1 109.6 . . ?
C75A C74_1 H74A_1 109.6 . . ?
C75A C74_1 H74B_1 109.6 . . ?
C73B_1 C74_1 H74C_1 110.8 . . ?
C73B_1 C74_1 H74D_1 110.8 . . ?
H74A_1 C74_1 H74B_1 108.1 . . ?
H74C_1 C74_1 H74D_1 108.9 . . ?
C75B_1 C74_1 C73B_1 104.6(4) . . ?
C75B_1 C74_1 H74C_1 110.8 . . ?
C75B_1 C74_1 H74D_1 110.8 . . ?
C78A C77_1 H77C_1 110.1 . . ?
C78A C77_1 H77D_1 110.1 . . ?
C76A C77_1 C78A 108.2(4) . . ?
C76A C77_1 H77C_1 110.1 . . ?
C76A C77_1 H77D_1 110.1 . . ?
C78B_1 C77_1 H77A_1 111.6 . . ?
C78B_1 C77_1 H77B_1 111.6 . . ?
C78B_1 C77_1 C76B_1 100.6(5) . . ?
H77C_1 C77_1 H77D_1 108.4 . . ?
H77A_1 C77_1 H77B_1 109.4 . . ?
C76B_1 C77_1 H77A_1 111.6 . . ?
C76B_1 C77_1 H77B_1 111.6 . . ?
C14_1 C16_1 H16A_1 109.5 . . ?
C14_1 C16_1 H16B_1 109.5 . . ?
C14_1 C16_1 H16C_1 109.5 . . ?
H16A_1 C16_1 H16B_1 109.5 . . ?
H16A_1 C16_1 H16C_1 109.5 . . ?
H16B_1 C16_1 H16C_1 109.5 . . ?
C14_1 C17_1 H17A_1 109.5 . . ?
C14_1 C17_1 H17B_1 109.5 . . ?
C14_1 C17_1 H17C_1 109.5 . . ?
H17A_1 C17_1 H17B_1 109.5 . . ?
H17A_1 C17_1 H17C_1 109.5 . . ?
H17B_1 C17_1 H17C_1 109.5 . . ?
C14_1 C15_1 H15A_1 109.5 . . ?
C14_1 C15_1 H15B_1 109.5 . . ?
C14_1 C15_1 H15C_1 109.5 . . ?
H15A_1 C15_1 H15B_1 109.5 . . ?
H15A_1 C15_1 H15C_1 109.5 . . ?
H15B_1 C15_1 H15C_1 109.5 . . ?
C29_1 C31_1 H31A_1 109.5 . . ?
C29_1 C31_1 H31B_1 109.5 . . ?
C29_1 C31_1 H31C_1 109.5 . . ?
H31A_1 C31_1 H31B_1 109.5 . . ?
H31A_1 C31_1 H31C_1 109.5 . . ?
H31B_1 C31_1 H31C_1 109.5 . . ?
C29_1 C32_1 H32A_1 109.5 . . ?
C29_1 C32_1 H32B_1 109.5 . . ?
C29_1 C32_1 H32C_1 109.5 . . ?
H32A_1 C32_1 H32B_1 109.5 . . ?
H32A_1 C32_1 H32C_1 109.5 . . ?
H32B_1 C32_1 H32C_1 109.5 . . ?
C29_1 C30_1 H30A_1 109.5 . . ?
C29_1 C30_1 H30B_1 109.5 . . ?
C29_1 C30_1 H30C_1 109.5 . . ?
H30A_1 C30_1 H30B_1 109.5 . . ?
H30A_1 C30_1 H30C_1 109.5 . . ?
H30B_1 C30_1 H30C_1 109.5 . . ?
C53_1 C50_1 C48_1 110.8(3) . . ?
C53_1 C50_1 C51_1 107.9(4) . . ?
C52_1 C50_1 C48_1 108.8(3) . . ?
C52_1 C50_1 C53_1 108.9(4) . . ?
C52_1 C50_1 C51_1 108.9(4) . . ?
C51_1 C50_1 C48_1 111.5(3) . . ?
C63_1 C65_1 C67_1 107.7(3) . . ?
C68_1 C65_1 C63_1 111.0(3) . . ?
C68_1 C65_1 C67_1 106.2(4) . . ?
C66_1 C65_1 C63_1 112.2(3) . . ?
C66_1 C65_1 C68_1 111.3(5) . . ?
C66_1 C65_1 C67_1 108.2(5) . . ?
C80_1 C85_1 H85_1 119.3 . . ?
C84_1 C85_1 C80_1 121.4(3) . . ?
C84_1 C85_1 H85_1 119.3 . . ?
C82_1 C90_1 C92_1 108.8(3) . . ?
C82_1 C90_1 C93_1 112.1(3) . . ?
C91_1 C90_1 C82_1 110.5(3) . . ?
C91_1 C90_1 C92_1 110.8(3) . . ?
C91_1 C90_1 C93_1 107.5(3) . . ?
C93_1 C90_1 C92_1 107.1(3) . . ?
C82_1 C83_1 H83_1 117.7 . . ?
C82_1 C83_1 C84_1 124.7(3) . . ?
C84_1 C83_1 H83_1 117.7 . . ?
C95_1 C96_1 H96_1 119.2 . . ?
C97_1 C96_1 C95_1 121.5(3) . . ?
C97_1 C96_1 H96_1 119.2 . . ?
C99_1 C105_1 C106_1 110.5(3) . . ?
C107_1 C105_1 C99_1 109.3(3) . . ?
C107_1 C105_1 C106_1 109.3(3) . . ?
C108_1 C105_1 C99_1 112.1(3) . . ?
C108_1 C105_1 C106_1 107.9(3) . . ?
C108_1 C105_1 C107_1 107.7(3) . . ?
C99_1 C98_1 H98_1 117.9 . . ?
C99_1 C98_1 C97_1 124.1(3) . . ?
C97_1 C98_1 H98_1 117.9 . . ?
C76A C75B_1 C74_1 110.8(5) . . ?
C76A C75B_1 H75A_1 109.5 . . ?
C76A C75B_1 H75B_1 109.5 . . ?
C74_1 C75B_1 H75A_1 109.5 . . ?
C74_1 C75B_1 H75B_1 109.5 . . ?
H75A_1 C75B_1 H75B_1 108.1 . . ?
C75A C76B_1 C77_1 107.9(7) . . ?
C75A C76B_1 H76A_1 110.1 . . ?
C75A C76B_1 H76B_1 110.1 . . ?
C77_1 C76B_1 H76A_1 110.1 . . ?
C77_1 C76B_1 H76B_1 110.1 . . ?
H76A_1 C76B_1 H76B_1 108.4 . . ?
C50_1 C53_1 H53A_1 109.5 . . ?
C50_1 C53_1 H53B_1 109.5 . . ?
C50_1 C53_1 H53C_1 109.5 . . ?
H53A_1 C53_1 H53B_1 109.5 . . ?
H53A_1 C53_1 H53C_1 109.5 . . ?
H53B_1 C53_1 H53C_1 109.5 . . ?
C50_1 C52_1 H52A_1 109.5 . . ?
C50_1 C52_1 H52B_1 109.5 . . ?
C50_1 C52_1 H52C_1 109.5 . . ?
H52A_1 C52_1 H52B_1 109.5 . . ?
H52A_1 C52_1 H52C_1 109.5 . . ?
H52B_1 C52_1 H52C_1 109.5 . . ?
C50_1 C51_1 H51A_1 109.5 . . ?
C50_1 C51_1 H51B_1 109.5 . . ?
C50_1 C51_1 H51C_1 109.5 . . ?
H51A_1 C51_1 H51B_1 109.5 . . ?
H51A_1 C51_1 H51C_1 109.5 . . ?
H51B_1 C51_1 H51C_1 109.5 . . ?
C65_1 C68_1 H68A_1 109.5 . . ?
C65_1 C68_1 H68B_1 109.5 . . ?
C65_1 C68_1 H68C_1 109.5 . . ?
H68A_1 C68_1 H68B_1 109.5 . . ?
H68A_1 C68_1 H68C_1 109.5 . . ?
H68B_1 C68_1 H68C_1 109.5 . . ?
C65_1 C67_1 H67A_1 109.5 . . ?
C65_1 C67_1 H67B_1 109.5 . . ?
C65_1 C67_1 H67C_1 109.5 . . ?
H67A_1 C67_1 H67B_1 109.5 . . ?
H67A_1 C67_1 H67C_1 109.5 . . ?
H67B_1 C67_1 H67C_1 109.5 . . ?
C65_1 C66_1 H66A_1 109.5 . . ?
C65_1 C66_1 H66B_1 109.5 . . ?
C65_1 C66_1 H66C_1 109.5 . . ?
H66A_1 C66_1 H66B_1 109.5 . . ?
H66A_1 C66_1 H66C_1 109.5 . . ?
H66B_1 C66_1 H66C_1 109.5 . . ?
C85_1 C84_1 C83_1 116.9(3) . . ?
C85_1 C84_1 C86_1 123.1(3) . . ?
C83_1 C84_1 C86_1 120.0(3) . . ?
C90_1 C91_1 H91A_1 109.5 . . ?
C90_1 C91_1 H91B_1 109.5 . . ?
C90_1 C91_1 H91C_1 109.5 . . ?
H91A_1 C91_1 H91B_1 109.5 . . ?
H91A_1 C91_1 H91C_1 109.5 . . ?
H91B_1 C91_1 H91C_1 109.5 . . ?
C90_1 C92_1 H92A_1 109.5 . . ?
C90_1 C92_1 H92B_1 109.5 . . ?
C90_1 C92_1 H92C_1 109.5 . . ?
H92A_1 C92_1 H92B_1 109.5 . . ?
H92A_1 C92_1 H92C_1 109.5 . . ?
H92B_1 C92_1 H92C_1 109.5 . . ?
C90_1 C93_1 H93A_1 109.5 . . ?
C90_1 C93_1 H93B_1 109.5 . . ?
C90_1 C93_1 H93C_1 109.5 . . ?
H93A_1 C93_1 H93B_1 109.5 . . ?
H93A_1 C93_1 H93C_1 109.5 . . ?
H93B_1 C93_1 H93C_1 109.5 . . ?
C96_1 C97_1 C98_1 117.4(3) . . ?
C96_1 C97_1 C101_1 123.2(3) . . ?
C98_1 C97_1 C101_1 119.4(3) . . ?
C105_1 C106_1 H10A_1 109.5 . . ?
C105_1 C106_1 H10B_1 109.5 . . ?
C105_1 C106_1 H10C_1 109.5 . . ?
H10A_1 C106_1 H10B_1 109.5 . . ?
H10A_1 C106_1 H10C_1 109.5 . . ?
H10B_1 C106_1 H10C_1 109.5 . . ?
C105_1 C107_1 H10D_1 109.5 . . ?
C105_1 C107_1 H10E_1 109.5 . . ?
C105_1 C107_1 H10F_1 109.5 . . ?
H10D_1 C107_1 H10E_1 109.5 . . ?
H10D_1 C107_1 H10F_1 109.5 . . ?
H10E_1 C107_1 H10F_1 109.5 . . ?
C105_1 C108_1 H10G_1 109.5 . . ?
C105_1 C108_1 H10H_1 109.5 . . ?
C105_1 C108_1 H10I_1 109.5 . . ?
H10G_1 C108_1 H10H_1 109.5 . . ?
H10G_1 C108_1 H10I_1 109.5 . . ?
H10H_1 C108_1 H10I_1 109.5 . . ?
C84_1 C86_1 C89_1 108.6(4) . . ?
C87_1 C86_1 C84_1 112.9(3) . . ?
C87_1 C86_1 C88_1 112.7(5) . . ?
C87_1 C86_1 C89_1 106.6(5) . . ?
C88_1 C86_1 C84_1 108.8(4) . . ?
C88_1 C86_1 C89_1 106.8(5) . . ?
C97_1 C101_1 C103_1 109.3(3) . . ?
C104_1 C101_1 C97_1 108.9(3) . . ?
C104_1 C101_1 C103_1 108.5(4) . . ?
C102_1 C101_1 C97_1 112.2(3) . . ?
C102_1 C101_1 C103_1 107.1(4) . . ?
C102_1 C101_1 C104_1 110.8(4) . . ?
C86_1 C87_1 H87A_1 109.5 . . ?
C86_1 C87_1 H87B_1 109.5 . . ?
C86_1 C87_1 H87C_1 109.5 . . ?
H87A_1 C87_1 H87B_1 109.5 . . ?
H87A_1 C87_1 H87C_1 109.5 . . ?
H87B_1 C87_1 H87C_1 109.5 . . ?
C86_1 C88_1 H88A_1 109.5 . . ?
C86_1 C88_1 H88B_1 109.5 . . ?
C86_1 C88_1 H88C_1 109.5 . . ?
H88A_1 C88_1 H88B_1 109.5 . . ?
H88A_1 C88_1 H88C_1 109.5 . . ?
H88B_1 C88_1 H88C_1 109.5 . . ?
C86_1 C89_1 H89A_1 109.5 . . ?
C86_1 C89_1 H89B_1 109.5 . . ?
C86_1 C89_1 H89C_1 109.5 . . ?
H89A_1 C89_1 H89B_1 109.5 . . ?
H89A_1 C89_1 H89C_1 109.5 . . ?
H89B_1 C89_1 H89C_1 109.5 . . ?
C101_1 C103_1 H10J_1 109.5 . . ?
C101_1 C103_1 H10K_1 109.5 . . ?
C101_1 C103_1 H10L_1 109.5 . . ?
H10J_1 C103_1 H10K_1 109.5 . . ?
H10J_1 C103_1 H10L_1 109.5 . . ?
H10K_1 C103_1 H10L_1 109.5 . . ?
C101_1 C104_1 H10M_1 109.5 . . ?
C101_1 C104_1 H10N_1 109.5 . . ?
C101_1 C104_1 H10O_1 109.5 . . ?
H10M_1 C104_1 H10N_1 109.5 . . ?
H10M_1 C104_1 H10O_1 109.5 . . ?
H10N_1 C104_1 H10O_1 109.5 . . ?
C101_1 C102_1 H10P_1 109.5 . . ?
C101_1 C102_1 H10Q_1 109.5 . . ?
C101_1 C102_1 H10R_1 109.5 . . ?
H10P_1 C102_1 H10Q_1 109.5 . . ?
H10P_1 C102_1 H10R_1 109.5 . . ?
H10Q_1 C102_1 H10R_1 109.5 . . ?
C4_2 C3_2 C2_2 115.1(8) . . ?
C3_2 C4_2 C1 106.2(7) . . ?
C10_2 C4_2 C1 114.8(7) . . ?
C10_2 C4_2 C3_2 123.0(9) . . ?
C5_2 C4_2 C1 45.2(6) . . ?
C5_2 C4_2 C3_2 120.3(9) . . ?
C5_2 C4_2 C10_2 116.7(8) . . ?
C1_2 C2_2 C3_2 113.5(11) . . ?
C11_2 C2_2 C3_2 124.0(9) 2_657 . ?
C11_2 C2_2 C1_2 122.5(11) 2_657 . ?
C4_2 C10_2 C11_2 113.4(8) . . ?
C10_2 C10_2 C4_2 123.1(9) 2_657 . ?
C10_2 C10_2 C11_2 123.4(9) 2_657 . ?
C6_2 C5_2 C8_2 105.0(8) . . ?
C6_2 C5_2 C7_2 118.6(9) . . ?
C4_2 C5_2 C6_2 102.8(8) . . ?
C4_2 C5_2 C8_2 115.5(8) . . ?
C4_2 C5_2 C7_2 117.6(9) . . ?
C7_2 C5_2 C8_2 97.2(8) . . ?
O2_2 C1_2 C2_2 119.8(15) . . ?
C2_2 C11_2 C10_2 111.2(9) 2_657 . ?
O1_2 C11_2 C2_2 118.7(9) . 2_657 ?
O1_2 C11_2 C10_2 129.9(10) . . ?
F4_3 P1_3 F3_3 89.99(15) . . ?
F4_3 P1_3 F5_3 89.84(16) . . ?
F4_3 P1_3 F2_3 89.60(17) . . ?
F4_3 P1_3 F1_3 89.89(19) . . ?
F3_3 P1_3 F2_3 89.47(17) . . ?
F5_3 P1_3 F3_3 89.92(16) . . ?
F5_3 P1_3 F2_3 179.17(17) . . ?
F5_3 P1_3 F1_3 90.37(19) . . ?
F6_3 P1_3 F4_3 179.7(2) . . ?
F6_3 P1_3 F3_3 90.27(17) . . ?
F6_3 P1_3 F5_3 90.19(17) . . ?
F6_3 P1_3 F2_3 90.38(18) . . ?
F6_3 P1_3 F1_3 89.8(2) . . ?
F1_3 P1_3 F3_3 179.7(2) . . ?
F1_3 P1_3 F2_3 90.23(19) . . ?
H2A_4 C2_4 H2B_4 109.5 . . ?
H2A_4 C2_4 H2C_4 109.5 . . ?
H2B_4 C2_4 H2C_4 109.5 . . ?
C1_4 C2_4 H2A_4 109.5 . . ?
C1_4 C2_4 H2B_4 109.5 . . ?
C1_4 C2_4 H2C_4 109.5 . . ?
N1_4 C1_4 C2_4 179.2(4) . . ?
H1A_5 O1_5 H1B_5 104.5 . . ?
N1_6 C2_6 C1_6 174.0(19) . . ?
C2_6 C1_6 H1A_6 109.5 . . ?
C2_6 C1_6 H1B_6 109.5 . . ?
C2_6 C1_6 H1C_6 109.5 . . ?
H1A_6 C1_6 H1B_6 109.5 . . ?
H1A_6 C1_6 H1C_6 109.5 . . ?
H1B_6 C1_6 H1C_6 109.5 . . ?
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
C73A H73A 1.0000 . ?
C73A N5_1 1.528(8) . ?
C73A C78B_1 1.546(10) . ?
C73A C74_1 1.518(8) . ?
C78A H78A 1.0000 . ?
C78A N6_1 1.494(5) . ?
C78A C73B_1 1.531(7) . ?
C78A C77_1 1.545(6) . ?
C75A H75A 0.9900 . ?
C75A H75B 0.9900 . ?
C75A C74_1 1.540(8) . ?
C75A C76B_1 1.546(11) . ?
C76A H76A 0.9900 . ?
C76A H76B 0.9900 . ?
C76A C77_1 1.533(6) . ?
C76A C75B_1 1.524(7) . ?
C37A H37A 1.0000 . ?
C37A N4_1 1.492(5) . ?
C37A C38B_1 1.555(8) . ?
C37A C42_1 1.534(5) . ?
C38A H38A 1.0000 . ?
C38A N3_1 1.521(8) . ?
C38A C37B_1 1.479(15) . ?
C38A C39_1 1.516(8) . ?
C41A H41A 0.9900 . ?
C41A H41B 0.9900 . ?
C41A C42_1 1.519(6) . ?
C41A C40B_1 1.541(9) . ?
C40A H40A 0.9900 . ?
C40A H40B 0.9900 . ?
C40A C39_1 1.544(9) . ?
C40A C41B_1 1.478(16) . ?
C1 C4_2 1.822(13) . ?
C3_1 H3_1 0.80(6) . ?
C3_1 C2_1 1.528(5) . ?
C3_1 C4_1 1.481(7) . ?
Mn1_1 O1_1 1.998(2) . ?
Mn1_1 O4_1 1.870(2) . ?
Mn1_1 O3_1 1.879(2) . ?
Mn1_1 N2_1 1.979(3) . ?
Mn1_1 N1_1 1.986(3) . ?
O1_1 Mn2_1 2.102(2) . ?
O4_1 C9_1 1.320(4) . ?
O3_1 C28_1 1.317(4) . ?
N2_1 C7_1 1.290(4) . ?
N2_1 C6_1 1.497(4) . ?
N1_1 C22_1 1.292(4) . ?
N1_1 C1_1 1.488(4) . ?
Mn2_1 O5_1 1.892(2) . ?
Mn2_1 O6_1 1.877(2) . ?
Mn2_1 O2_1 2.118(2) . ?
Mn2_1 N4_1 1.986(3) . ?
Mn2_1 N3_1 1.994(3) . ?
C9_1 C8_1 1.422(5) . ?
C9_1 C10_1 1.422(4) . ?
C28_1 C23_1 1.421(4) . ?
C28_1 C27_1 1.429(4) . ?
C7_1 H7_1 0.9500 . ?
C7_1 C8_1 1.435(5) . ?
C6_1 H6_1 1.0000 . ?
C6_1 C1_1 1.513(5) . ?
C6_1 C5_1 1.537(5) . ?
C22_1 H22_1 0.9500 . ?
C22_1 C23_1 1.442(4) . ?
C1_1 H1_1 1.0000 . ?
C1_1 C2_1 1.519(5) . ?
O5_1 C45_1 1.314(4) . ?
O6_1 C60_1 1.315(4) . ?
O2_1 Mn3_1 1.948(2) . ?
N4_1 C58_1 1.292(4) . ?
N4_1 C37B_1 1.530(8) . ?
N3_1 C43_1 1.290(4) . ?
N3_1 C38B_1 1.496(5) . ?
C8_1 C13_1 1.410(5) . ?
C10_1 C18_1 1.535(5) . ?
C10_1 C11_1 1.397(5) . ?
C23_1 C24_1 1.408(4) . ?
C27_1 C33_1 1.537(4) . ?
C27_1 C26_1 1.389(5) . ?
C5_1 H5A_1 0.9900 . ?
C5_1 H5B_1 0.9900 . ?
C5_1 C4_1 1.553(6) . ?
C2_1 H2A_1 0.9900 . ?
C2_1 H2B_1 0.9900 . ?
C45_1 C44_1 1.417(5) . ?
C45_1 C46_1 1.430(5) . ?
C60_1 C59_1 1.418(4) . ?
C60_1 C61_1 1.428(4) . ?
Mn3_1 O8_1 1.882(2) . ?
Mn3_1 O7_1 1.866(2) . ?
Mn3_1 N5_1 1.979(3) . ?
Mn3_1 N6_1 1.972(3) . ?
C58_1 H58_1 0.9500 . ?
C58_1 C59_1 1.433(4) . ?
C37B_1 H37B_1 1.0000 . ?
C37B_1 C42_1 1.520(8) . ?
C43_1 H43_1 0.9500 . ?
C43_1 C44_1 1.436(5) . ?
C38B_1 H38B_1 1.0000 . ?
C38B_1 C39_1 1.550(5) . ?
C13_1 H13_1 0.9500 . ?
C13_1 C12_1 1.368(5) . ?
C18_1 C19_1 1.536(5) . ?
C18_1 C21_1 1.537(5) . ?
C18_1 C20_1 1.534(4) . ?
C11_1 H11_1 0.9500 . ?
C11_1 C12_1 1.410(5) . ?
C24_1 H24_1 0.9500 . ?
C24_1 C25_1 1.375(5) . ?
C33_1 C34_1 1.537(5) . ?
C33_1 C36_1 1.540(5) . ?
C33_1 C35_1 1.536(5) . ?
C26_1 H26_1 0.9500 . ?
C26_1 C25_1 1.407(5) . ?
C4_1 H4A_1 0.9900 . ?
C4_1 H4B_1 0.9900 . ?
C44_1 C49_1 1.414(4) . ?
C46_1 C47_1 1.386(5) . ?
C46_1 C54_1 1.533(5) . ?
C59_1 C64_1 1.411(4) . ?
C61_1 C69_1 1.537(4) . ?
C61_1 C62_1 1.389(4) . ?
O8_1 C81_1 1.319(4) . ?
O7_1 C100_1 1.319(4) . ?
N5_1 C94_1 1.295(4) . ?
N5_1 C73B_1 1.528(6) . ?
N6_1 C79_1 1.294(4) . ?
N6_1 C78B_1 1.584(8) . ?
C42_1 H42A_1 0.9900 . ?
C42_1 H42B_1 0.9900 . ?
C42_1 H42C_1 0.9900 . ?
C42_1 H42D_1 0.9900 . ?
C42_1 C41B_1 1.553(9) . ?
C39_1 H39C_1 0.9900 . ?
C39_1 H39D_1 0.9900 . ?
C39_1 H39A_1 0.9900 . ?
C39_1 H39B_1 0.9900 . ?
C39_1 C40B_1 1.530(6) . ?
C12_1 C14_1 1.536(5) . ?
C19_1 H19A_1 0.9800 . ?
C19_1 H19B_1 0.9800 . ?
C19_1 H19C_1 0.9800 . ?
C21_1 H21A_1 0.9800 . ?
C21_1 H21B_1 0.9800 . ?
C21_1 H21C_1 0.9800 . ?
C20_1 H20A_1 0.9800 . ?
C20_1 H20B_1 0.9800 . ?
C20_1 H20C_1 0.9800 . ?
C25_1 C29_1 1.537(4) . ?
C34_1 H34A_1 0.9800 . ?
C34_1 H34B_1 0.9800 . ?
C34_1 H34C_1 0.9800 . ?
C36_1 H36A_1 0.9800 . ?
C36_1 H36B_1 0.9800 . ?
C36_1 H36C_1 0.9800 . ?
C35_1 H35A_1 0.9800 . ?
C35_1 H35B_1 0.9800 . ?
C35_1 H35C_1 0.9800 . ?
C49_1 H49_1 0.9500 . ?
C49_1 C48_1 1.371(5) . ?
C47_1 H47_1 0.9500 . ?
C47_1 C48_1 1.408(5) . ?
C54_1 C55_1 1.536(5) . ?
C54_1 C56_1 1.542(5) . ?
C54_1 C57_1 1.537(5) . ?
C64_1 H64_1 0.9500 . ?
C64_1 C63_1 1.375(5) . ?
C69_1 C72_1 1.537(5) . ?
C69_1 C70_1 1.533(5) . ?
C69_1 C71_1 1.537(5) . ?
C62_1 H62_1 0.9500 . ?
C62_1 C63_1 1.405(5) . ?
C81_1 C80_1 1.414(4) . ?
C81_1 C82_1 1.430(4) . ?
C100_1 C95_1 1.417(4) . ?
C100_1 C99_1 1.424(4) . ?
C94_1 H94_1 0.9500 . ?
C94_1 C95_1 1.436(5) . ?
C73B_1 H73B_1 1.0000 . ?
C73B_1 C74_1 1.575(6) . ?
C79_1 H79_1 0.9500 . ?
C79_1 C80_1 1.431(5) . ?
C78B_1 H78B_1 1.0000 . ?
C78B_1 C77_1 1.611(8) . ?
C41B_1 H41A_1 0.9900 . ?
C41B_1 H41B_1 0.9900 . ?
C40B_1 H40A_1 0.9900 . ?
C40B_1 H40B_1 0.9900 . ?
C14_1 C16_1 1.521(6) . ?
C14_1 C17_1 1.522(6) . ?
C14_1 C15_1 1.538(6) . ?
C29_1 C31_1 1.536(5) . ?
C29_1 C32_1 1.539(6) . ?
C29_1 C30_1 1.531(6) . ?
C48_1 C50_1 1.540(5) . ?
C55_1 H55A_1 0.9800 . ?
C55_1 H55B_1 0.9800 . ?
C55_1 H55C_1 0.9800 . ?
C56_1 H56A_1 0.9800 . ?
C56_1 H56B_1 0.9800 . ?
C56_1 H56C_1 0.9800 . ?
C57_1 H57A_1 0.9800 . ?
C57_1 H57B_1 0.9800 . ?
C57_1 H57C_1 0.9800 . ?
C63_1 C65_1 1.533(4) . ?
C72_1 H72A_1 0.9800 . ?
C72_1 H72B_1 0.9800 . ?
C72_1 H72C_1 0.9800 . ?
C70_1 H70A_1 0.9800 . ?
C70_1 H70B_1 0.9800 . ?
C70_1 H70C_1 0.9800 . ?
C71_1 H71A_1 0.9800 . ?
C71_1 H71B_1 0.9800 . ?
C71_1 H71C_1 0.9800 . ?
C80_1 C85_1 1.413(4) . ?
C82_1 C90_1 1.532(4) . ?
C82_1 C83_1 1.385(5) . ?
C95_1 C96_1 1.416(4) . ?
C99_1 C105_1 1.539(4) . ?
C99_1 C98_1 1.381(4) . ?
C74_1 H74A_1 0.9900 . ?
C74_1 H74B_1 0.9900 . ?
C74_1 H74C_1 0.9900 . ?
C74_1 H74D_1 0.9900 . ?
C74_1 C75B_1 1.572(6) . ?
C77_1 H77C_1 0.9900 . ?
C77_1 H77D_1 0.9900 . ?
C77_1 H77A_1 0.9900 . ?
C77_1 H77B_1 0.9900 . ?
C77_1 C76B_1 1.621(9) . ?
C16_1 H16A_1 0.9800 . ?
C16_1 H16B_1 0.9800 . ?
C16_1 H16C_1 0.9800 . ?
C17_1 H17A_1 0.9800 . ?
C17_1 H17B_1 0.9800 . ?
C17_1 H17C_1 0.9800 . ?
C15_1 H15A_1 0.9800 . ?
C15_1 H15B_1 0.9800 . ?
C15_1 H15C_1 0.9800 . ?
C31_1 H31A_1 0.9800 . ?
C31_1 H31B_1 0.9800 . ?
C31_1 H31C_1 0.9800 . ?
C32_1 H32A_1 0.9800 . ?
C32_1 H32B_1 0.9800 . ?
C32_1 H32C_1 0.9800 . ?
C30_1 H30A_1 0.9800 . ?
C30_1 H30B_1 0.9800 . ?
C30_1 H30C_1 0.9800 . ?
C50_1 C53_1 1.528(6) . ?
C50_1 C52_1 1.519(6) . ?
C50_1 C51_1 1.537(7) . ?
C65_1 C68_1 1.507(6) . ?
C65_1 C67_1 1.534(7) . ?
C65_1 C66_1 1.482(7) . ?
C85_1 H85_1 0.9500 . ?
C85_1 C84_1 1.369(5) . ?
C90_1 C91_1 1.529(5) . ?
C90_1 C92_1 1.541(5) . ?
C90_1 C93_1 1.537(5) . ?
C83_1 H83_1 0.9500 . ?
C83_1 C84_1 1.414(5) . ?
C96_1 H96_1 0.9500 . ?
C96_1 C97_1 1.365(5) . ?
C105_1 C106_1 1.540(4) . ?
C105_1 C107_1 1.537(4) . ?
C105_1 C108_1 1.534(4) . ?
C98_1 H98_1 0.9500 . ?
C98_1 C97_1 1.411(5) . ?
C75B_1 H75A_1 0.9900 . ?
C75B_1 H75B_1 0.9900 . ?
C76B_1 H76A_1 0.9900 . ?
C76B_1 H76B_1 0.9900 . ?
C53_1 H53A_1 0.9800 . ?
C53_1 H53B_1 0.9800 . ?
C53_1 H53C_1 0.9800 . ?
C52_1 H52A_1 0.9800 . ?
C52_1 H52B_1 0.9800 . ?
C52_1 H52C_1 0.9800 . ?
C51_1 H51A_1 0.9800 . ?
C51_1 H51B_1 0.9800 . ?
C51_1 H51C_1 0.9800 . ?
C68_1 H68A_1 0.9800 . ?
C68_1 H68B_1 0.9800 . ?
C68_1 H68C_1 0.9800 . ?
C67_1 H67A_1 0.9800 . ?
C67_1 H67B_1 0.9800 . ?
C67_1 H67C_1 0.9800 . ?
C66_1 H66A_1 0.9800 . ?
C66_1 H66B_1 0.9800 . ?
C66_1 H66C_1 0.9800 . ?
C84_1 C86_1 1.533(5) . ?
C91_1 H91A_1 0.9800 . ?
C91_1 H91B_1 0.9800 . ?
C91_1 H91C_1 0.9800 . ?
C92_1 H92A_1 0.9800 . ?
C92_1 H92B_1 0.9800 . ?
C92_1 H92C_1 0.9800 . ?
C93_1 H93A_1 0.9800 . ?
C93_1 H93B_1 0.9800 . ?
C93_1 H93C_1 0.9800 . ?
C97_1 C101_1 1.542(4) . ?
C106_1 H10A_1 0.9800 . ?
C106_1 H10B_1 0.9800 . ?
C106_1 H10C_1 0.9800 . ?
C107_1 H10D_1 0.9800 . ?
C107_1 H10E_1 0.9800 . ?
C107_1 H10F_1 0.9800 . ?
C108_1 H10G_1 0.9800 . ?
C108_1 H10H_1 0.9800 . ?
C108_1 H10I_1 0.9800 . ?
C86_1 C87_1 1.478(7) . ?
C86_1 C88_1 1.508(7) . ?
C86_1 C89_1 1.552(8) . ?
C101_1 C103_1 1.562(6) . ?
C101_1 C104_1 1.530(6) . ?
C101_1 C102_1 1.503(6) . ?
C87_1 H87A_1 0.9800 . ?
C87_1 H87B_1 0.9800 . ?
C87_1 H87C_1 0.9800 . ?
C88_1 H88A_1 0.9800 . ?
C88_1 H88B_1 0.9800 . ?
C88_1 H88C_1 0.9800 . ?
C89_1 H89A_1 0.9800 . ?
C89_1 H89B_1 0.9800 . ?
C89_1 H89C_1 0.9800 . ?
C103_1 H10J_1 0.9800 . ?
C103_1 H10K_1 0.9800 . ?
C103_1 H10L_1 0.9800 . ?
C104_1 H10M_1 0.9800 . ?
C104_1 H10N_1 0.9800 . ?
C104_1 H10O_1 0.9800 . ?
C102_1 H10P_1 0.9800 . ?
C102_1 H10Q_1 0.9800 . ?
C102_1 H10R_1 0.9800 . ?
C6_2 C5_2 1.449(10) . ?
C3_2 C4_2 1.428(10) . ?
C3_2 C2_2 1.537(13) . ?
C4_2 C10_2 1.404(11) . ?
C4_2 C5_2 1.261(12) . ?
C2_2 C1_2 1.512(15) . ?
C2_2 C11_2 1.452(15) 2_657 ?
C10_2 C10_2 1.308(15) 2_657 ?
C10_2 C11_2 1.590(12) . ?
C5_2 C8_2 1.671(14) . ?
C5_2 C7_2 1.658(13) . ?
C1_2 O2_2 1.274(16) . ?
C11_2 O1_2 1.418(12) . ?
F4_3 P1_3 1.588(3) . ?
P1_3 F3_3 1.602(3) . ?
P1_3 F5_3 1.595(3) . ?
P1_3 F2_3 1.608(3) . ?
P1_3 F6_3 1.587(3) . ?
P1_3 F1_3 1.601(3) . ?
C2_4 H2A_4 0.9800 . ?
C2_4 H2B_4 0.9800 . ?
C2_4 H2C_4 0.9800 . ?
C2_4 C1_4 1.458(6) . ?
N1_4 C1_4 1.142(5) . ?
O1_5 H1A_5 0.8701 . ?
O1_5 H1B_5 0.8701 . ?
C2_6 N1_6 1.053(19) . ?
C2_6 C1_6 1.43(2) . ?
C1_6 H1A_6 0.9800 . ?
C1_6 H1B_6 0.9800 . ?
C1_6 H1C_6 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
C73A N5_1 C94_1 C95_1 -162.0(5) . . . . ?
C73A C78B_1 C77_1 C76B_1 -67.2(7) . . . . ?
C78A N6_1 C79_1 C80_1 166.4(4) . . . . ?
C78A C73B_1 C74_1 C75B_1 64.0(5) . . . . ?
C37A N4_1 C58_1 C59_1 -167.1(4) . . . . ?
C37A C38B_1 C39_1 C40B_1 -58.5(5) . . . . ?
C38A N3_1 C43_1 C44_1 158.8(6) . . . . ?
C38A C37B_1 C42_1 C41B_1 57.9(11) . . . . ?
C1 C4_2 C10_2 C10_2 -133.0(9) . . . 2_657 ?
C1 C4_2 C10_2 C11_2 50.9(9) . . . . ?
C1 C4_2 C5_2 C6_2 169.7(13) . . . . ?
C1 C4_2 C5_2 C8_2 56.0(9) . . . . ?
C1 C4_2 C5_2 C7_2 -57.9(10) . . . . ?
Mn1_1 O4_1 C9_1 C8_1 23.7(4) . . . . ?
Mn1_1 O4_1 C9_1 C10_1 -158.5(2) . . . . ?
Mn1_1 O3_1 C28_1 C23_1 17.9(4) . . . . ?
Mn1_1 O3_1 C28_1 C27_1 -163.5(2) . . . . ?
Mn1_1 N2_1 C7_1 C8_1 -7.8(5) . . . . ?
Mn1_1 N2_1 C6_1 C1_1 -34.8(3) . . . . ?
Mn1_1 N2_1 C6_1 C5_1 -156.4(3) . . . . ?
Mn1_1 N1_1 C22_1 C23_1 -0.2(5) . . . . ?
Mn1_1 N1_1 C1_1 C6_1 -45.0(3) . . . . ?
Mn1_1 N1_1 C1_1 C2_1 -169.1(3) . . . . ?
O1_1 Mn1_1 O4_1 C9_1 63.0(3) . . . . ?
O1_1 Mn1_1 O3_1 C28_1 -109.2(3) . . . . ?
O1_1 Mn2_1 O5_1 C45_1 -86.0(3) . . . . ?
O1_1 Mn2_1 O6_1 C60_1 97.9(3) . . . . ?
O4_1 Mn1_1 O3_1 C28_1 150.8(3) . . . . ?
O4_1 C9_1 C8_1 C7_1 -1.5(5) . . . . ?
O4_1 C9_1 C8_1 C13_1 177.6(3) . . . . ?
O4_1 C9_1 C10_1 C18_1 4.3(4) . . . . ?
O4_1 C9_1 C10_1 C11_1 -177.0(3) . . . . ?
O3_1 Mn1_1 O4_1 C9_1 162.9(3) . . . . ?
O3_1 C28_1 C23_1 C22_1 -2.7(5) . . . . ?
O3_1 C28_1 C23_1 C24_1 176.7(3) . . . . ?
O3_1 C28_1 C27_1 C33_1 5.0(4) . . . . ?
O3_1 C28_1 C27_1 C26_1 -176.3(3) . . . . ?
N2_1 Mn1_1 O4_1 C9_1 -28.6(3) . . . . ?
N2_1 Mn1_1 O3_1 C28_1 37.6(6) . . . . ?
N2_1 C7_1 C8_1 C9_1 -5.9(6) . . . . ?
N2_1 C7_1 C8_1 C13_1 175.0(4) . . . . ?
N2_1 C6_1 C1_1 N1_1 49.9(4) . . . . ?
N2_1 C6_1 C1_1 C2_1 177.2(3) . . . . ?
N2_1 C6_1 C5_1 C4_1 176.8(3) . . . . ?
N1_1 Mn1_1 O4_1 C9_1 -84.2(6) . . . . ?
N1_1 Mn1_1 O3_1 C28_1 -18.4(3) . . . . ?
N1_1 C22_1 C23_1 C28_1 -5.8(5) . . . . ?
N1_1 C22_1 C23_1 C24_1 174.8(3) . . . . ?
N1_1 C1_1 C2_1 C3_1 176.8(4) . . . . ?
Mn2_1 O5_1 C45_1 C44_1 -5.0(5) . . . . ?
Mn2_1 O5_1 C45_1 C46_1 175.8(2) . . . . ?
Mn2_1 O6_1 C60_1 C59_1 -10.5(4) . . . . ?
Mn2_1 O6_1 C60_1 C61_1 170.7(2) . . . . ?
Mn2_1 N4_1 C58_1 C59_1 1.1(5) . . . . ?
Mn2_1 N4_1 C37B_1 C38A -38.3(9) . . . . ?
Mn2_1 N4_1 C37B_1 C42_1 -161.4(6) . . . . ?
Mn2_1 N3_1 C43_1 C44_1 -1.9(5) . . . . ?
Mn2_1 N3_1 C38B_1 C37A 41.5(4) . . . . ?
Mn2_1 N3_1 C38B_1 C39_1 160.8(3) . . . . ?
C9_1 C8_1 C13_1 C12_1 -0.1(5) . . . . ?
C9_1 C10_1 C18_1 C19_1 -63.1(4) . . . . ?
C9_1 C10_1 C18_1 C21_1 57.6(4) . . . . ?
C9_1 C10_1 C18_1 C20_1 176.9(3) . . . . ?
C9_1 C10_1 C11_1 C12_1 -1.2(5) . . . . ?
C28_1 C23_1 C24_1 C25_1 0.0(5) . . . . ?
C28_1 C27_1 C33_1 C34_1 60.8(4) . . . . ?
C28_1 C27_1 C33_1 C36_1 -61.0(4) . . . . ?
C28_1 C27_1 C33_1 C35_1 179.6(3) . . . . ?
C28_1 C27_1 C26_1 C25_1 -1.1(5) . . . . ?
C7_1 N2_1 C6_1 C1_1 143.4(3) . . . . ?
C7_1 N2_1 C6_1 C5_1 21.8(5) . . . . ?
C7_1 C8_1 C13_1 C12_1 179.0(3) . . . . ?
C6_1 N2_1 C7_1 C8_1 174.3(3) . . . . ?
C6_1 C1_1 C2_1 C3_1 55.9(5) . . . . ?
C6_1 C5_1 C4_1 C3_1 -57.3(5) . . . . ?
C22_1 N1_1 C1_1 C6_1 136.2(3) . . . . ?
C22_1 N1_1 C1_1 C2_1 12.0(5) . . . . ?
C22_1 C23_1 C24_1 C25_1 179.5(3) . . . . ?
C1_1 N1_1 C22_1 C23_1 178.5(3) . . . . ?
C1_1 C6_1 C5_1 C4_1 58.0(5) . . . . ?
O5_1 Mn2_1 O6_1 C60_1 -170.0(3) . . . . ?
O5_1 C45_1 C44_1 C43_1 2.5(5) . . . . ?
O5_1 C45_1 C44_1 C49_1 -177.1(3) . . . . ?
O5_1 C45_1 C46_1 C47_1 177.4(3) . . . . ?
O5_1 C45_1 C46_1 C54_1 -1.6(5) . . . . ?
O6_1 Mn2_1 O5_1 C45_1 179.7(3) . . . . ?
O6_1 C60_1 C59_1 C58_1 3.4(5) . . . . ?
O6_1 C60_1 C59_1 C64_1 -175.6(3) . . . . ?
O6_1 C60_1 C61_1 C69_1 -3.9(4) . . . . ?
O6_1 C60_1 C61_1 C62_1 175.5(3) . . . . ?
O2_1 Mn2_1 O5_1 C45_1 89.8(3) . . . . ?
O2_1 Mn2_1 O6_1 C60_1 -77.5(3) . . . . ?
O2_1 Mn3_1 O8_1 C81_1 -78.8(3) . . . . ?
O2_1 Mn3_1 O7_1 C100_1 93.3(3) . . . . ?
N4_1 C37A C38B_1 N3_1 -54.5(5) . . . . ?
N4_1 C37A C38B_1 C39_1 -176.3(3) . . . . ?
N4_1 C37A C42_1 C41A -176.4(4) . . . . ?
N4_1 Mn2_1 O6_1 C60_1 9.9(3) . . . . ?
N4_1 C58_1 C59_1 C60_1 1.1(5) . . . . ?
N4_1 C58_1 C59_1 C64_1 -179.8(3) . . . . ?
N4_1 C37B_1 C42_1 C41B_1 177.8(7) . . . . ?
N3_1 C38A C37B_1 N4_1 50.3(10) . . . . ?
N3_1 C38A C37B_1 C42_1 174.9(6) . . . . ?
N3_1 C38A C39_1 C40A 174.4(7) . . . . ?
N3_1 Mn2_1 O5_1 C45_1 3.5(3) . . . . ?
N3_1 C43_1 C44_1 C45_1 1.0(5) . . . . ?
N3_1 C43_1 C44_1 C49_1 -179.4(3) . . . . ?
N3_1 C38B_1 C39_1 C40B_1 -174.6(4) . . . . ?
C8_1 C9_1 C10_1 C18_1 -177.8(3) . . . . ?
C8_1 C9_1 C10_1 C11_1 0.8(4) . . . . ?
C8_1 C13_1 C12_1 C11_1 -0.3(5) . . . . ?
C8_1 C13_1 C12_1 C14_1 180.0(3) . . . . ?
C10_1 C9_1 C8_1 C7_1 -179.3(3) . . . . ?
C10_1 C9_1 C8_1 C13_1 -0.2(5) . . . . ?
C10_1 C11_1 C12_1 C13_1 1.0(5) . . . . ?
C10_1 C11_1 C12_1 C14_1 -179.3(3) . . . . ?
C23_1 C28_1 C27_1 C33_1 -176.3(3) . . . . ?
C23_1 C28_1 C27_1 C26_1 2.4(4) . . . . ?
C23_1 C24_1 C25_1 C26_1 1.4(5) . . . . ?
C23_1 C24_1 C25_1 C29_1 179.9(3) . . . . ?
C27_1 C28_1 C23_1 C22_1 178.6(3) . . . . ?
C27_1 C28_1 C23_1 C24_1 -2.0(4) . . . . ?
C27_1 C26_1 C25_1 C24_1 -0.8(5) . . . . ?
C27_1 C26_1 C25_1 C29_1 -179.4(3) . . . . ?
C5_1 C6_1 C1_1 N1_1 173.6(3) . . . . ?
C5_1 C6_1 C1_1 C2_1 -59.2(4) . . . . ?
C2_1 C3_1 C4_1 C5_1 57.5(5) . . . . ?
C45_1 C44_1 C49_1 C48_1 -0.5(5) . . . . ?
C45_1 C46_1 C47_1 C48_1 -0.1(5) . . . . ?
C45_1 C46_1 C54_1 C55_1 -59.8(4) . . . . ?
C45_1 C46_1 C54_1 C56_1 61.5(4) . . . . ?
C45_1 C46_1 C54_1 C57_1 -179.2(3) . . . . ?
C60_1 C59_1 C64_1 C63_1 -0.7(5) . . . . ?
C60_1 C61_1 C69_1 C72_1 -60.2(4) . . . . ?
C60_1 C61_1 C69_1 C70_1 61.5(4) . . . . ?
C60_1 C61_1 C69_1 C71_1 -177.6(3) . . . . ?
C60_1 C61_1 C62_1 C63_1 1.3(5) . . . . ?
Mn3_1 O8_1 C81_1 C80_1 -10.0(4) . . . . ?
Mn3_1 O8_1 C81_1 C82_1 171.5(2) . . . . ?
Mn3_1 O7_1 C100_1 C95_1 -2.7(5) . . . . ?
Mn3_1 O7_1 C100_1 C99_1 176.8(2) . . . . ?
Mn3_1 N5_1 C94_1 C95_1 -6.0(6) . . . . ?
Mn3_1 N5_1 C73B_1 C78A -35.7(5) . . . . ?
Mn3_1 N5_1 C73B_1 C74_1 -153.0(3) . . . . ?
Mn3_1 N6_1 C79_1 C80_1 6.8(6) . . . . ?
Mn3_1 N6_1 C78B_1 C73A 46.0(6) . . . . ?
Mn3_1 N6_1 C78B_1 C77_1 158.9(4) . . . . ?
C58_1 N4_1 C37B_1 C38A 161.0(6) . . . . ?
C58_1 N4_1 C37B_1 C42_1 37.8(10) . . . . ?
C58_1 C59_1 C64_1 C63_1 -179.9(3) . . . . ?
C37B_1 C38A N3_1 Mn2_1 -43.0(9) . . . . ?
C37B_1 C38A N3_1 C43_1 153.7(6) . . . . ?
C37B_1 C38A C39_1 C40A 55.6(11) . . . . ?
C37B_1 N4_1 C58_1 C59_1 159.4(6) . . . . ?
C37B_1 C42_1 C41B_1 C40A -53.7(12) . . . . ?
C43_1 N3_1 C38B_1 C37A -151.1(4) . . . . ?
C43_1 N3_1 C38B_1 C39_1 -31.8(6) . . . . ?
C43_1 C44_1 C49_1 C48_1 179.9(3) . . . . ?
C38B_1 C37A N4_1 Mn2_1 45.9(4) . . . . ?
C38B_1 C37A N4_1 C58_1 -144.5(4) . . . . ?
C38B_1 C37A C42_1 C41A -61.7(5) . . . . ?
C38B_1 N3_1 C43_1 C44_1 -167.5(4) . . . . ?
C38B_1 C39_1 C40B_1 C41A 56.8(6) . . . . ?
C13_1 C12_1 C14_1 C16_1 118.6(4) . . . . ?
C13_1 C12_1 C14_1 C17_1 -120.4(4) . . . . ?
C13_1 C12_1 C14_1 C15_1 -0.2(5) . . . . ?
C18_1 C10_1 C11_1 C12_1 177.4(3) . . . . ?
C11_1 C10_1 C18_1 C19_1 118.3(3) . . . . ?
C11_1 C10_1 C18_1 C21_1 -121.0(3) . . . . ?
C11_1 C10_1 C18_1 C20_1 -1.7(4) . . . . ?
C11_1 C12_1 C14_1 C16_1 -61.1(5) . . . . ?
C11_1 C12_1 C14_1 C17_1 59.8(5) . . . . ?
C11_1 C12_1 C14_1 C15_1 -180.0(4) . . . . ?
C24_1 C25_1 C29_1 C31_1 -70.0(4) . . . . ?
C24_1 C25_1 C29_1 C32_1 171.4(3) . . . . ?
C24_1 C25_1 C29_1 C30_1 49.1(5) . . . . ?
C33_1 C27_1 C26_1 C25_1 177.7(3) . . . . ?
C26_1 C27_1 C33_1 C34_1 -117.9(3) . . . . ?
C26_1 C27_1 C33_1 C36_1 120.3(3) . . . . ?
C26_1 C27_1 C33_1 C35_1 0.9(5) . . . . ?
C26_1 C25_1 C29_1 C31_1 108.5(4) . . . . ?
C26_1 C25_1 C29_1 C32_1 -10.1(5) . . . . ?
C26_1 C25_1 C29_1 C30_1 -132.4(4) . . . . ?
C4_1 C3_1 C2_1 C1_1 -55.7(5) . . . . ?
C44_1 C45_1 C46_1 C47_1 -1.8(5) . . . . ?
C44_1 C45_1 C46_1 C54_1 179.2(3) . . . . ?
C44_1 C49_1 C48_1 C47_1 -1.3(5) . . . . ?
C44_1 C49_1 C48_1 C50_1 -179.6(3) . . . . ?
C46_1 C45_1 C44_1 C43_1 -178.3(3) . . . . ?
C46_1 C45_1 C44_1 C49_1 2.1(5) . . . . ?
C46_1 C47_1 C48_1 C49_1 1.6(6) . . . . ?
C46_1 C47_1 C48_1 C50_1 180.0(3) . . . . ?
C59_1 C60_1 C61_1 C69_1 177.3(3) . . . . ?
C59_1 C60_1 C61_1 C62_1 -3.4(4) . . . . ?
C59_1 C64_1 C63_1 C62_1 -1.4(5) . . . . ?
C59_1 C64_1 C63_1 C65_1 176.3(3) . . . . ?
C61_1 C60_1 C59_1 C58_1 -177.8(3) . . . . ?
C61_1 C60_1 C59_1 C64_1 3.2(4) . . . . ?
C61_1 C62_1 C63_1 C64_1 1.1(5) . . . . ?
C61_1 C62_1 C63_1 C65_1 -176.6(3) . . . . ?
O8_1 Mn3_1 O7_1 C100_1 -162.4(3) . . . . ?
O8_1 C81_1 C80_1 C79_1 -2.5(5) . . . . ?
O8_1 C81_1 C80_1 C85_1 178.2(3) . . . . ?
O8_1 C81_1 C82_1 C90_1 2.1(4) . . . . ?
O8_1 C81_1 C82_1 C83_1 -178.4(3) . . . . ?
O7_1 Mn3_1 O8_1 C81_1 -179.3(3) . . . . ?
O7_1 C100_1 C95_1 C94_1 5.6(5) . . . . ?
O7_1 C100_1 C95_1 C96_1 -177.8(3) . . . . ?
O7_1 C100_1 C99_1 C105_1 -2.2(4) . . . . ?
O7_1 C100_1 C99_1 C98_1 179.0(3) . . . . ?
N5_1 C73A C78B_1 N6_1 -63.4(6) . . . . ?
N5_1 C73A C78B_1 C77_1 -175.3(5) . . . . ?
N5_1 C73A C74_1 C75A -171.2(6) . . . . ?
N5_1 Mn3_1 O8_1 C81_1 84.7(4) . . . . ?
N5_1 Mn3_1 O7_1 C100_1 -2.6(3) . . . . ?
N5_1 C94_1 C95_1 C100_1 -1.0(6) . . . . ?
N5_1 C94_1 C95_1 C96_1 -177.7(4) . . . . ?
N5_1 C73B_1 C74_1 C75B_1 178.8(4) . . . . ?
N6_1 C78A C73B_1 N5_1 52.8(5) . . . . ?
N6_1 C78A C73B_1 C74_1 171.5(4) . . . . ?
N6_1 C78A C77_1 C76A 179.1(4) . . . . ?
N6_1 Mn3_1 O8_1 C81_1 15.1(3) . . . . ?
N6_1 Mn3_1 O7_1 C100_1 -63.8(6) . . . . ?
N6_1 C79_1 C80_1 C81_1 3.7(6) . . . . ?
N6_1 C79_1 C80_1 C85_1 -177.0(4) . . . . ?
N6_1 C78B_1 C77_1 C76B_1 -175.7(5) . . . . ?
C42_1 C37A N4_1 Mn2_1 163.8(3) . . . . ?
C42_1 C37A N4_1 C58_1 -26.6(6) . . . . ?
C42_1 C37A C38B_1 N3_1 -177.1(3) . . . . ?
C42_1 C37A C38B_1 C39_1 61.1(5) . . . . ?
C42_1 C41A C40B_1 C39_1 -58.1(6) . . . . ?
C39_1 C38A N3_1 Mn2_1 -165.1(6) . . . . ?
C39_1 C38A N3_1 C43_1 31.6(10) . . . . ?
C39_1 C38A C37B_1 N4_1 174.3(6) . . . . ?
C39_1 C38A C37B_1 C42_1 -61.2(11) . . . . ?
C39_1 C40A C41B_1 C42_1 51.1(13) . . . . ?
C49_1 C48_1 C50_1 C53_1 -132.8(4) . . . . ?
C49_1 C48_1 C50_1 C52_1 107.5(5) . . . . ?
C49_1 C48_1 C50_1 C51_1 -12.6(6) . . . . ?
C47_1 C46_1 C54_1 C55_1 121.2(4) . . . . ?
C47_1 C46_1 C54_1 C56_1 -117.5(4) . . . . ?
C47_1 C46_1 C54_1 C57_1 1.8(5) . . . . ?
C47_1 C48_1 C50_1 C53_1 49.0(5) . . . . ?
C47_1 C48_1 C50_1 C52_1 -70.7(5) . . . . ?
C47_1 C48_1 C50_1 C51_1 169.2(4) . . . . ?
C54_1 C46_1 C47_1 C48_1 179.0(3) . . . . ?
C64_1 C63_1 C65_1 C68_1 132.8(4) . . . . ?
C64_1 C63_1 C65_1 C67_1 -111.3(5) . . . . ?
C64_1 C63_1 C65_1 C66_1 7.6(6) . . . . ?
C69_1 C61_1 C62_1 C63_1 -179.3(3) . . . . ?
C62_1 C61_1 C69_1 C72_1 120.4(3) . . . . ?
C62_1 C61_1 C69_1 C70_1 -117.8(3) . . . . ?
C62_1 C61_1 C69_1 C71_1 3.0(5) . . . . ?
C62_1 C63_1 C65_1 C68_1 -49.6(5) . . . . ?
C62_1 C63_1 C65_1 C67_1 66.3(5) . . . . ?
C62_1 C63_1 C65_1 C66_1 -174.8(5) . . . . ?
C81_1 C80_1 C85_1 C84_1 0.7(5) . . . . ?
C81_1 C82_1 C90_1 C91_1 -56.5(4) . . . . ?
C81_1 C82_1 C90_1 C92_1 65.3(4) . . . . ?
C81_1 C82_1 C90_1 C93_1 -176.4(3) . . . . ?
C81_1 C82_1 C83_1 C84_1 -0.2(5) . . . . ?
C100_1 C95_1 C96_1 C97_1 -1.8(5) . . . . ?
C100_1 C99_1 C105_1 C106_1 64.7(4) . . . . ?
C100_1 C99_1 C105_1 C107_1 -55.6(4) . . . . ?
C100_1 C99_1 C105_1 C108_1 -175.0(3) . . . . ?
C100_1 C99_1 C98_1 C97_1 -0.6(5) . . . . ?
C94_1 N5_1 C73B_1 C78A 156.6(4) . . . . ?
C94_1 N5_1 C73B_1 C74_1 39.3(6) . . . . ?
C94_1 C95_1 C96_1 C97_1 174.9(3) . . . . ?
C73B_1 C78A N6_1 Mn3_1 -49.9(4) . . . . ?
C73B_1 C78A N6_1 C79_1 147.8(4) . . . . ?
C73B_1 C78A C77_1 C76A 67.2(5) . . . . ?
C73B_1 N5_1 C94_1 C95_1 159.9(4) . . . . ?
C73B_1 C74_1 C75B_1 C76A -60.7(6) . . . . ?
C79_1 N6_1 C78B_1 C73A -150.5(5) . . . . ?
C79_1 N6_1 C78B_1 C77_1 -37.6(7) . . . . ?
C79_1 C80_1 C85_1 C84_1 -178.7(3) . . . . ?
C78B_1 C73A N5_1 Mn3_1 58.3(6) . . . . ?
C78B_1 C73A N5_1 C94_1 -142.1(5) . . . . ?
C78B_1 C73A C74_1 C75A -66.6(8) . . . . ?
C78B_1 N6_1 C79_1 C80_1 -154.0(5) . . . . ?
C78B_1 C77_1 C76B_1 C75A 68.5(8) . . . . ?
C41B_1 C40A C39_1 C38A -50.6(12) . . . . ?
C40B_1 C41A C42_1 C37A 60.2(6) . . . . ?
C80_1 C81_1 C82_1 C90_1 -176.4(3) . . . . ?
C80_1 C81_1 C82_1 C83_1 3.1(4) . . . . ?
C80_1 C85_1 C84_1 C83_1 2.1(5) . . . . ?
C80_1 C85_1 C84_1 C86_1 -177.3(3) . . . . ?
C82_1 C81_1 C80_1 C79_1 175.9(3) . . . . ?
C82_1 C81_1 C80_1 C85_1 -3.4(5) . . . . ?
C82_1 C83_1 C84_1 C85_1 -2.4(5) . . . . ?
C82_1 C83_1 C84_1 C86_1 177.1(3) . . . . ?
C95_1 C100_1 C99_1 C105_1 177.3(3) . . . . ?
C95_1 C100_1 C99_1 C98_1 -1.5(4) . . . . ?
C95_1 C96_1 C97_1 C98_1 -0.2(5) . . . . ?
C95_1 C96_1 C97_1 C101_1 -179.5(3) . . . . ?
C99_1 C100_1 C95_1 C94_1 -173.9(3) . . . . ?
C99_1 C100_1 C95_1 C96_1 2.7(5) . . . . ?
C99_1 C98_1 C97_1 C96_1 1.5(5) . . . . ?
C99_1 C98_1 C97_1 C101_1 -179.2(3) . . . . ?
C74_1 C73A N5_1 Mn3_1 168.5(4) . . . . ?
C74_1 C73A N5_1 C94_1 -32.0(8) . . . . ?
C74_1 C73A C78B_1 N6_1 179.3(5) . . . . ?
C74_1 C73A C78B_1 C77_1 67.4(7) . . . . ?
C74_1 C75A C76B_1 C77_1 -68.4(9) . . . . ?
C77_1 C78A N6_1 Mn3_1 -163.5(3) . . . . ?
C77_1 C78A N6_1 C79_1 34.2(6) . . . . ?
C77_1 C78A C73B_1 N5_1 173.2(4) . . . . ?
C77_1 C78A C73B_1 C74_1 -68.1(5) . . . . ?
C77_1 C76A C75B_1 C74_1 62.0(7) . . . . ?
C85_1 C84_1 C86_1 C87_1 -5.1(7) . . . . ?
C85_1 C84_1 C86_1 C88_1 120.9(5) . . . . ?
C85_1 C84_1 C86_1 C89_1 -123.2(5) . . . . ?
C90_1 C82_1 C83_1 C84_1 179.3(3) . . . . ?
C83_1 C82_1 C90_1 C91_1 124.0(3) . . . . ?
C83_1 C82_1 C90_1 C92_1 -114.2(3) . . . . ?
C83_1 C82_1 C90_1 C93_1 4.1(5) . . . . ?
C83_1 C84_1 C86_1 C87_1 175.4(6) . . . . ?
C83_1 C84_1 C86_1 C88_1 -58.6(6) . . . . ?
C83_1 C84_1 C86_1 C89_1 57.3(5) . . . . ?
C96_1 C97_1 C101_1 C103_1 -129.8(4) . . . . ?
C96_1 C97_1 C101_1 C104_1 111.8(4) . . . . ?
C96_1 C97_1 C101_1 C102_1 -11.2(6) . . . . ?
C105_1 C99_1 C98_1 C97_1 -179.4(3) . . . . ?
C98_1 C99_1 C105_1 C106_1 -116.5(3) . . . . ?
C98_1 C99_1 C105_1 C107_1 123.2(3) . . . . ?
C98_1 C99_1 C105_1 C108_1 3.8(4) . . . . ?
C98_1 C97_1 C101_1 C103_1 50.9(5) . . . . ?
C98_1 C97_1 C101_1 C104_1 -67.5(5) . . . . ?
C98_1 C97_1 C101_1 C102_1 169.5(4) . . . . ?
C75B_1 C76A C77_1 C78A -64.2(6) . . . . ?
C76B_1 C75A C74_1 C73A 67.0(9) . . . . ?
C3_2 C4_2 C10_2 C10_2 -1.2(10) . . . 2_657 ?
C3_2 C4_2 C10_2 C11_2 -177.4(6) . . . . ?
C3_2 C4_2 C5_2 C6_2 86.9(8) . . . . ?
C3_2 C4_2 C5_2 C8_2 -26.8(10) . . . . ?
C3_2 C4_2 C5_2 C7_2 -140.7(7) . . . . ?
C3_2 C2_2 C1_2 O2_2 -177.5(12) . . . . ?
C4_2 C3_2 C2_2 C1_2 177.8(8) . . . . ?
C4_2 C3_2 C2_2 C11_2 -1.2(12) . . . 2_657 ?
C4_2 C10_2 C11_2 C2_2 -178.7(7) . . . 2_657 ?
C4_2 C10_2 C11_2 O1_2 -2.4(12) . . . . ?
C2_2 C3_2 C4_2 C1 134.8(8) . . . . ?
C2_2 C3_2 C4_2 C10_2 -0.4(8) . . . . ?
C2_2 C3_2 C4_2 C5_2 -178.1(7) . . . . ?
C10_2 C4_2 C5_2 C6_2 -90.9(8) . . . . ?
C10_2 C4_2 C5_2 C8_2 155.4(7) . . . . ?
C10_2 C4_2 C5_2 C7_2 41.4(10) . . . . ?
C10_2 C10_2 C11_2 C2_2 5.2(11) 2_657 . . 2_657 ?
C10_2 C10_2 C11_2 O1_2 -178.5(9) 2_657 . . . ?
C5_2 C4_2 C10_2 C10_2 176.5(7) . . . 2_657 ?
C5_2 C4_2 C10_2 C11_2 0.4(9) . . . . ?
C11_2 C2_2 C1_2 O2_2 1.5(19) 2_657 . . . ?
