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#$Date: 2024-09-06 02:24:17 +0300 (Fri, 06 Sep 2024) $
#$Revision: 294456 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/33/7133377.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_7133377
loop_
_publ_author_name
'Ríos, Pablo'
'See, Matthew S.'
'Gonzalez, Oscar'
'Handford, Rex C.'
'Nicolay, Amélie'
'Rao, Guodong'
'Britt, R. David'
'Bediako, D. Kwabena'
'Tilley, T. Don'
_publ_section_title
;
 Iron homo- and heterobimetallic complexes supported by a symmetrical
 dinucleating ligand.
;
_journal_issue                   67
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              8912
_journal_page_last               8915
_journal_paper_doi               10.1039/d4cc02155j
_journal_volume                  60
_journal_year                    2024
_chemical_formula_moiety         '2(C30 H28 N8), 0.5(C4 H10 O), O'
_chemical_formula_sum            'C62 H61 N16 O1.5'
_chemical_formula_weight         1054.26
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_Hall           'C 2y'
_space_group_name_H-M_alt        'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2024-06-14
_audit_creation_method
;
Olex2 1.5
(compiled 2024.01.12 svn.r2f8d729c for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2024-07-09 deposited with the CCDC.	2024-07-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 126.263(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   24.0364(12)
_cell_length_b                   14.7281(7)
_cell_length_c                   19.7560(16)
_cell_measurement_reflns_used    9466
_cell_measurement_temperature    100.15
_cell_measurement_theta_max      26.06
_cell_measurement_theta_min      2.56
_cell_volume                     5639.2(6)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       'Bruker APEX3 (Bruker, 2014)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_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_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.7288
_diffrn_reflns_av_R_equivalents  0.0695
_diffrn_reflns_av_unetI/netI     0.0590
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            37779
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.930
_diffrn_reflns_theta_max         26.105
_diffrn_reflns_theta_min         1.738
_exptl_absorpt_coefficient_mu    0.083
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.6641
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016) was used for absorption correction.
wR2(int) was 0.1265 before and 0.0851 after correction.
The Ratio of minimum to maximum transmission is 0.8911.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.242
_exptl_crystal_description       block
_exptl_crystal_F_000             2228
_exptl_crystal_size_max          0.246
_exptl_crystal_size_mid          0.199
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.034
_refine_diff_density_min         -0.316
_refine_diff_density_rms         0.062
_refine_ls_abs_structure_details
;
 Flack x determined using 4234 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.1(6)
_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     754
_refine_ls_number_reflns         10320
_refine_ls_number_restraints     55
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0590
_refine_ls_R_factor_gt           0.0559
_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)+(0.0809P)²+6.5676P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1511
_refine_ls_wR_factor_ref         0.1542
_reflns_Friedel_coverage         0.912
_reflns_Friedel_fraction_full    0.993
_reflns_Friedel_fraction_max     0.989
_reflns_number_gt                9650
_reflns_number_total             10320
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4cc02155j2.cif
_cod_data_source_block           final
_cod_depositor_comments
'Adding full bibliography for 7133376--7133380.cif.'
_cod_original_formula_sum        'C62 H61 N16 O1.50'
_cod_database_code               7133377
_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   0.988
_shelx_estimated_absorpt_t_min   0.980
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O1-C61
 1.41 with sigma of 0.02
 O1-C62
 1.42 with sigma of 0.02
 C60-C61
 1.48 with sigma of 0.02
 C62-C63
 1.5 with sigma of 0.02
 O1-C60 = O1-C63
 2.37 with sigma of 0.04
 C60-C61 \\sim C62-C63
 with sigma of 0.02
 O1-C61 \\sim O1-C62
 with sigma of 0.02
 C60-O1 \\sim O1-C63
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
O1 \\sim C60 \\sim C61 \\sim C62 \\sim C63: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
C63 \\sim O1 \\sim C61 \\sim C62 \\sim C60: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 2A
4. Rigid body (RIGU) restrains
 O1, C60, C61, C62, C63
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Fixed Sof: O1(0.5) C60(0.5) H60A(0.5) H60B(0.5) H60C(0.5) C61(0.5) H61A(0.5)
 H61B(0.5) C62(0.5) H62A(0.5) H62B(0.5) C63(0.5) H63A(0.5) H63B(0.5) H63C(0.5)
6.a Secondary CH2 refined with riding coordinates:
 C61(H61A,H61B), C62(H62A,H62B)
6.b Aromatic/amide H refined with riding coordinates:
 C9(H9), C10(H10), C17(H17), C20(H20), C22(H22), C23(H23), C26(H26), C28(H28),
 C30(H30), C32(H32), C33(H33), C34(H34), C35(H35), C41(H41), C42(H42), C45(H45),
  C46(H46), C48(H48), C49(H49), C58(H58)
6.c Idealised Me refined as rotating group:
 C31(H31A,H31B,H31C), C1A(H1AA,H1AB,H1AC), C36(H36A,H36B,H36C), C37(H37A,H37B,
 H37C), C38(H38A,H38B,H38C), C47(H47A,H47B,H47C), C51(H51A,H51B,H51C), C54(H54A,
 H54B,H54C), C55(H55A,H55B,H55C), C56(H56A,H56B,H56C), C57(H57A,H57B,H57C),
 C59(H59A,H59B,H59C), C60(H60A,H60B,H60C), C63(H63A,H63B,H63C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -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
N1 N 0.27430(18) 0.4904(2) 0.7997(2) 0.0279(7) Uani 1 1 d . . . . .
N2 N -0.06725(17) 0.0665(2) 0.3235(2) 0.0272(7) Uani 1 1 d . . . . .
N3 N 0.0302(2) 0.3060(2) 0.3347(2) 0.0343(8) Uani 1 1 d . . . . .
N4 N 0.23681(19) 0.4046(2) 0.6932(2) 0.0332(8) Uani 1 1 d . . . . .
N5 N 0.21911(19) 0.4719(3) 0.7198(2) 0.0352(8) Uani 1 1 d . . . . .
N6 N 0.39487(17) 0.2735(2) 0.8164(2) 0.0248(7) Uani 1 1 d . . . . .
N7 N 0.48445(18) 0.1728(2) 0.8850(2) 0.0271(7) Uani 1 1 d . . . . .
N8 N -0.06289(18) -0.1826(3) 0.5811(2) 0.0324(8) Uani 1 1 d . . . . .
N9 N -0.09185(16) -0.0478(2) 0.3797(2) 0.0260(7) Uani 1 1 d . . . . .
N10 N 0.66083(19) 0.0654(3) 1.0990(2) 0.0339(8) Uani 1 1 d . . . . .
N11 N -0.0020(3) 0.3139(3) 0.2508(2) 0.0496(11) Uani 1 1 d . . . . .
N12 N 0.6210(2) 0.0046(3) 0.9795(2) 0.0386(9) Uani 1 1 d . . . . .
N13 N -0.1106(2) -0.2487(3) 0.5375(3) 0.0430(10) Uani 1 1 d . . . . .
N14 N -0.1397(2) -0.2333(3) 0.4570(2) 0.0400(9) Uani 1 1 d . . . . .
N15 N 0.6710(2) -0.0023(3) 1.0598(2) 0.0408(9) Uani 1 1 d . . . . .
C1 C 0.2746(2) 0.5646(3) 0.8470(2) 0.0296(9) Uani 1 1 d . . . . .
C2 C 0.3032(2) 0.3795(3) 0.7552(2) 0.0261(8) Uani 1 1 d . . . . .
N16 N -0.0440(3) 0.2437(3) 0.2151(2) 0.0506(12) Uani 1 1 d . . . . .
C3 C 0.2445(2) 0.5535(3) 0.8889(3) 0.0291(9) Uani 1 1 d . . . . .
C4 C 0.2867(2) 0.7037(3) 0.9496(2) 0.0299(9) Uani 1 1 d . . . . .
C5 C 0.4037(2) 0.1612(3) 0.7331(3) 0.0274(8) Uani 1 1 d . . . . .
C6 C -0.12589(19) -0.1226(3) 0.3718(3) 0.0257(8) Uani 1 1 d . . . . .
C7 C -0.10415(19) -0.0103(3) 0.3096(2) 0.0260(8) Uani 1 1 d . . . . .
C8 C 0.1770(2) 0.4983(3) 0.5016(3) 0.0311(9) Uani 1 1 d . . . . .
C9 C 0.1106(2) 0.5013(3) 0.4792(3) 0.0327(9) Uani 1 1 d . . . . .
H9 H 0.099040 0.546811 0.503092 0.039 Uiso 1 1 calc R U . . .
C10 C -0.0605(2) -0.1259(3) 0.5298(3) 0.0285(8) Uani 1 1 d . . . . .
H10 H -0.031517 -0.074505 0.544860 0.034 Uiso 1 1 calc R U . . .
C11 C 0.0600(2) 0.4397(3) 0.4228(3) 0.0327(9) Uani 1 1 d . . . . .
C12 C 0.1472(2) 0.3652(3) 0.4146(3) 0.0321(9) Uani 1 1 d . . . . .
C13 C -0.0200(2) -0.1800(3) 0.6719(3) 0.0311(9) Uani 1 1 d . . . . .
C14 C 0.3081(2) 0.6448(3) 0.8524(3) 0.0323(9) Uani 1 1 d . . . . .
C15 C -0.0775(2) 0.1079(3) 0.2580(3) 0.0304(9) Uani 1 1 d . . . . .
C16 C 0.3385(2) 0.3048(3) 0.7462(2) 0.0260(8) Uani 1 1 d . . . . .
C17 C 0.3445(2) 0.1980(3) 0.6591(3) 0.0303(9) Uani 1 1 d . . . . .
H17 H 0.327308 0.173068 0.605771 0.036 Uiso 1 1 calc R U . . .
C18 C -0.1517(2) -0.0474(3) 0.2287(3) 0.0282(8) Uani 1 1 d . . . . .
C19 C -0.1097(2) -0.1588(3) 0.4501(3) 0.0299(9) Uani 1 1 d . . . . .
C20 C 0.3274(2) 0.4344(3) 0.8237(3) 0.0283(8) Uani 1 1 d . . . . .
H20 H 0.371600 0.433142 0.876253 0.034 Uiso 1 1 calc R U . . .
C21 C 0.7932(2) 0.0970(3) 1.3615(3) 0.0381(11) Uani 1 1 d . . . . .
C22 C 0.1945(2) 0.4302(3) 0.4692(3) 0.0334(9) Uani 1 1 d . . . . .
H22 H 0.240171 0.427832 0.484774 0.040 Uiso 1 1 calc R U . . .
C23 C 0.3139(2) 0.7125(3) 0.9044(3) 0.0316(9) Uani 1 1 d . . . . .
H23 H 0.337323 0.766974 0.909574 0.038 Uiso 1 1 calc R U . . .
C24 C 0.5177(2) 0.1012(3) 0.8843(3) 0.0295(9) Uani 1 1 d . . . . .
C25 C 0.0808(2) 0.3719(3) 0.3923(2) 0.0306(9) Uani 1 1 d . . . . .
C26 C 0.0088(2) 0.2319(3) 0.3522(3) 0.0309(9) Uani 1 1 d . . . . .
H26 H 0.022748 0.211824 0.405892 0.037 Uiso 1 1 calc R U . . .
C27 C -0.0377(2) 0.1911(3) 0.2764(3) 0.0341(10) Uani 1 1 d . . . . .
C28 C 0.3125(2) 0.2698(3) 0.6659(3) 0.0293(9) Uani 1 1 d . . . . .
H28 H 0.272911 0.296223 0.616988 0.035 Uiso 1 1 calc R U . . .
C29 C -0.0312(2) -0.1135(3) 0.7116(3) 0.0325(9) Uani 1 1 d . . . . .
C30 C 0.4399(2) 0.0840(3) 0.7355(3) 0.0330(9) Uani 1 1 d . . . . .
H30 H 0.424792 0.053379 0.684918 0.040 Uiso 1 1 calc R U . . .
C31 C 0.3372(3) 0.6562(3) 0.8031(3) 0.0433(11) Uani 1 1 d . . . . .
H31A H 0.351714 0.719362 0.807041 0.065 Uiso 1 1 calc R U . . .
H31B H 0.301827 0.640711 0.744146 0.065 Uiso 1 1 calc R U . . .
H31C H 0.377069 0.615959 0.826095 0.065 Uiso 1 1 calc R U . . .
C32 C 0.7958(2) 0.1573(3) 1.3090(3) 0.0373(10) Uani 1 1 d . . . . .
H32 H 0.828066 0.205826 1.333192 0.045 Uiso 1 1 calc R U . . .
C1A C -0.0125(3) 0.4434(4) 0.3971(3) 0.0437(11) Uani 1 1 d . . . . .
H1AA H -0.020823 0.391142 0.420689 0.066 Uiso 1 1 calc R U . . .
H1AB H -0.044978 0.441904 0.335718 0.066 Uiso 1 1 calc R U . . .
H1AC H -0.019060 0.499652 0.418103 0.066 Uiso 1 1 calc R U . . .
C33 C -0.1745(2) -0.1648(3) 0.2931(3) 0.0309(9) Uani 1 1 d . . . . .
H33 H -0.198245 -0.218247 0.289576 0.037 Uiso 1 1 calc R U . . .
C34 C 0.2507(2) 0.6240(3) 0.9392(3) 0.0304(9) Uani 1 1 d . . . . .
H34 H 0.229921 0.618128 0.967543 0.036 Uiso 1 1 calc R U . . .
C35 C -0.1234(2) 0.0757(3) 0.1743(3) 0.0346(9) Uani 1 1 d . . . . .
H35 H -0.128371 0.107135 0.128975 0.042 Uiso 1 1 calc R U . . .
C36 C 0.2964(3) 0.7779(3) 1.0085(3) 0.0371(10) Uani 1 1 d . . . . .
H36A H 0.340072 0.768604 1.063905 0.056 Uiso 1 1 calc R U . . .
H36B H 0.258169 0.776278 1.013526 0.056 Uiso 1 1 calc R U . . .
H36C H 0.297084 0.837079 0.986306 0.056 Uiso 1 1 calc R U . . .
C37 C 0.2061(3) 0.4675(3) 0.8785(3) 0.0377(10) Uani 1 1 d . . . . .
H37A H 0.166036 0.461298 0.819741 0.057 Uiso 1 1 calc R U . . .
H37B H 0.190599 0.470048 0.914480 0.057 Uiso 1 1 calc R U . . .
H37C H 0.236770 0.415201 0.894430 0.057 Uiso 1 1 calc R U . . .
C38 C -0.0875(2) -0.0427(3) 0.6635(3) 0.0393(10) Uani 1 1 d . . . . .
H38A H -0.072492 0.003998 0.642149 0.059 Uiso 1 1 calc R U . . .
H38B H -0.096671 -0.014629 0.700949 0.059 Uiso 1 1 calc R U . . .
H38C H -0.129637 -0.071696 0.616348 0.059 Uiso 1 1 calc R U . . .
C39 C 0.5789(2) 0.0739(3) 0.9666(3) 0.0309(9) Uani 1 1 d . . . . .
C40 C 0.0325(2) -0.2459(3) 0.7158(3) 0.0363(10) Uani 1 1 d . . . . .
C41 C -0.1863(2) -0.1267(3) 0.2232(3) 0.0306(9) Uani 1 1 d . . . . .
H41 H -0.218296 -0.154088 0.170037 0.037 Uiso 1 1 calc R U . . .
C42 C 0.4962(2) 0.0537(3) 0.8098(3) 0.0316(9) Uani 1 1 d . . . . .
H42 H 0.520799 0.001857 0.812152 0.038 Uiso 1 1 calc R U . . .
C43 C 0.4276(2) 0.2022(3) 0.8103(3) 0.0267(8) Uani 1 1 d . . . . .
C44 C 0.7528(2) 0.1482(3) 1.2227(3) 0.0349(10) Uani 1 1 d . . . . .
C45 C 0.6039(2) 0.1130(3) 1.0426(3) 0.0329(9) Uani 1 1 d . . . . .
H45 H 0.585012 0.163036 1.053024 0.039 Uiso 1 1 calc R U . . .
C46 C 0.7462(3) 0.0261(3) 1.3252(3) 0.0406(11) Uani 1 1 d . . . . .
H46 H 0.744493 -0.015459 1.360657 0.049 Uiso 1 1 calc R U . . .
C47 C 0.2306(2) 0.5670(3) 0.5625(3) 0.0369(10) Uani 1 1 d . . . . .
H47A H 0.207464 0.619165 0.566713 0.055 Uiso 1 1 calc R U . . .
H47B H 0.257163 0.587320 0.542303 0.055 Uiso 1 1 calc R U . . .
H47C H 0.261670 0.538843 0.617908 0.055 Uiso 1 1 calc R U . . .
C48 C -0.1603(2) -0.0017(3) 0.1604(3) 0.0341(9) Uani 1 1 d . . . . .
H48 H -0.191551 -0.024581 0.105047 0.041 Uiso 1 1 calc R U . . .
C49 C 0.0114(2) -0.1116(3) 0.7990(3) 0.0354(10) Uani 1 1 d . . . . .
H49 H 0.004213 -0.066730 0.827639 0.042 Uiso 1 1 calc R U . . .
C50 C 0.7063(2) 0.0758(3) 1.1885(3) 0.0340(10) Uani 1 1 d . . . . .
C51 C 0.0435(3) -0.3174(3) 0.6716(4) 0.0457(12) Uani 1 1 d . . . . .
H51A H 0.089096 -0.344915 0.710686 0.069 Uiso 1 1 calc R U . . .
H51B H 0.040841 -0.290160 0.624437 0.069 Uiso 1 1 calc R U . . .
H51C H 0.007847 -0.364146 0.650411 0.069 Uiso 1 1 calc R U . . .
C52 C 0.7013(2) 0.0134(3) 1.2382(3) 0.0359(10) Uani 1 1 d . . . . .
C53 C 0.0645(2) -0.1744(3) 0.8451(3) 0.0378(10) Uani 1 1 d . . . . .
C54 C 0.8390(3) 0.1095(4) 1.4551(3) 0.0499(13) Uani 1 1 d . . . . .
H54A H 0.885700 0.088585 1.477867 0.075 Uiso 1 1 calc R U . . .
H54B H 0.820784 0.074214 1.480054 0.075 Uiso 1 1 calc R U . . .
H54C H 0.840414 0.173958 1.468458 0.075 Uiso 1 1 calc R U . . .
C55 C 0.1670(3) 0.2889(3) 0.3811(3) 0.0440(11) Uani 1 1 d . . . . .
H55A H 0.141449 0.295424 0.320167 0.066 Uiso 1 1 calc R U . . .
H55B H 0.155574 0.230412 0.393742 0.066 Uiso 1 1 calc R U . . .
H55C H 0.216621 0.291504 0.407657 0.066 Uiso 1 1 calc R U . . .
C56 C 0.7550(3) 0.2160(3) 1.1663(3) 0.0443(11) Uani 1 1 d . . . . .
H56A H 0.757269 0.183253 1.124869 0.066 Uiso 1 1 calc R U . . .
H56B H 0.795750 0.254779 1.200452 0.066 Uiso 1 1 calc R U . . .
H56C H 0.713270 0.253593 1.137352 0.066 Uiso 1 1 calc R U . . .
C57 C 0.6499(3) -0.0620(4) 1.2010(4) 0.0471(12) Uani 1 1 d . . . . .
H57A H 0.669288 -0.114662 1.191414 0.071 Uiso 1 1 calc R U . . .
H57B H 0.607855 -0.042057 1.147478 0.071 Uiso 1 1 calc R U . . .
H57C H 0.638649 -0.078721 1.239654 0.071 Uiso 1 1 calc R U . . .
C58 C 0.0738(2) -0.2402(3) 0.8031(3) 0.0391(11) Uani 1 1 d . . . . .
H58 H 0.109786 -0.283260 0.834882 0.047 Uiso 1 1 calc R U . . .
C59 C 0.1103(3) -0.1690(4) 0.9405(3) 0.0525(14) Uani 1 1 d . . . . .
H59A H 0.142436 -0.118019 0.958846 0.079 Uiso 1 1 calc R U . . .
H59B H 0.136323 -0.225619 0.964001 0.079 Uiso 1 1 calc R U . . .
H59C H 0.081520 -0.159701 0.960009 0.079 Uiso 1 1 calc R U . . .
O1 O 0.4924(5) 0.7034(6) 1.0126(6) 0.059(2) Uani 0.5 1 d D U P A -1
C60 C 0.5124(6) 0.7961(12) 0.9299(7) 0.069(4) Uani 0.5 1 d D U P A -1
H60A H 0.470506 0.780922 0.874361 0.104 Uiso 0.5 1 calc R U P A -1
H60B H 0.548671 0.751961 0.945300 0.104 Uiso 0.5 1 calc R U P A -1
H60C H 0.527939 0.857106 0.928407 0.104 Uiso 0.5 1 calc R U P A -1
C61 C 0.497(2) 0.7934(8) 0.995(2) 0.067(3) Uani 0.5 1 d D U P A -1
H61A H 0.534130 0.824597 1.047090 0.080 Uiso 0.5 1 calc R U P A -1
H61B H 0.452915 0.825062 0.972800 0.080 Uiso 0.5 1 calc R U P A -1
C62 C 0.4826(6) 0.6943(10) 1.0754(7) 0.060(3) Uani 0.5 1 d D U P A -1
H62A H 0.441527 0.727988 1.061931 0.072 Uiso 0.5 1 calc R U P A -1
H62B H 0.523711 0.713299 1.131149 0.072 Uiso 0.5 1 calc R U P A -1
C63 C 0.4713(8) 0.5874(13) 1.0695(13) 0.154(8) Uani 0.5 1 d D U P A -1
H63A H 0.421928 0.574197 1.038671 0.231 Uiso 0.5 1 calc R U P A -1
H63B H 0.496271 0.561844 1.126202 0.231 Uiso 0.5 1 calc R U P A -1
H63C H 0.488618 0.560224 1.040047 0.231 Uiso 0.5 1 calc R U P A -1
O2 O 0.000000 0.1453(3) 0.500000 0.0378(10) Uani 1 2 d S T P . .
O3 O 0.500000 0.3556(4) 1.000000 0.0607(15) Uani 1 2 d S T 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 0.0034 0.0017 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0065 0.0035 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0115 0.0064 '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 N1 C1 122.2(3) . . ?
C20 N1 N5 110.9(3) . . ?
C20 N1 C1 126.7(3) . . ?
C15 N2 C7 117.8(3) . . ?
N11 N3 C25 120.8(3) . . ?
C26 N3 N11 110.9(3) . . ?
C26 N3 C25 128.3(3) . . ?
N5 N4 C2 109.2(3) . . ?
N4 N5 N1 107.0(3) . . ?
C16 N6 C43 117.6(3) . . ?
C24 N7 C43 117.8(3) . . ?
N13 N8 C13 121.4(3) . . ?
C10 N8 N13 111.4(4) . . ?
C10 N8 C13 127.1(4) . . ?
C6 N9 C7 118.2(3) . . ?
N15 N10 C50 120.9(3) . . ?
C45 N10 N15 110.2(4) . . ?
C45 N10 C50 128.9(3) . . ?
N16 N11 N3 106.8(3) . . ?
N15 N12 C39 109.6(3) . . ?
N14 N13 N8 106.7(3) . . ?
N13 N14 C19 108.9(4) . . ?
N12 N15 N10 106.6(3) . . ?
C3 C1 N1 119.6(4) . . ?
C3 C1 C14 122.1(4) . . ?
C14 C1 N1 118.3(4) . . ?
N4 C2 C16 123.2(4) . . ?
N4 C2 C20 108.2(4) . . ?
C20 C2 C16 128.6(4) . . ?
N11 N16 C27 108.8(4) . . ?
C1 C3 C37 120.5(4) . . ?
C34 C3 C1 117.8(4) . . ?
C34 C3 C37 121.7(4) . . ?
C23 C4 C34 118.0(4) . . ?
C23 C4 C36 120.7(4) . . ?
C34 C4 C36 121.3(4) . . ?
C17 C5 C30 124.5(4) . . ?
C43 C5 C17 118.2(4) . . ?
C43 C5 C30 117.3(4) . . ?
N9 C6 C19 114.9(3) . . ?
N9 C6 C33 122.9(4) . . ?
C33 C6 C19 122.2(4) . . ?
N2 C7 C18 122.9(4) . . ?
N9 C7 N2 114.3(3) . . ?
N9 C7 C18 122.8(4) . . ?
C9 C8 C47 120.7(4) . . ?
C22 C8 C9 119.0(4) . . ?
C22 C8 C47 120.3(4) . . ?
C8 C9 H9 119.0 . . ?
C8 C9 C11 122.1(4) . . ?
C11 C9 H9 119.0 . . ?
N8 C10 H10 127.7 . . ?
N8 C10 C19 104.7(4) . . ?
C19 C10 H10 127.7 . . ?
C9 C11 C25 116.3(4) . . ?
C9 C11 C1A 122.4(4) . . ?
C25 C11 C1A 121.3(4) . . ?
C22 C12 C25 117.2(4) . . ?
C22 C12 C55 121.9(4) . . ?
C25 C12 C55 120.9(4) . . ?
C29 C13 N8 119.3(4) . . ?
C29 C13 C40 123.0(4) . . ?
C40 C13 N8 117.7(4) . . ?
C1 C14 C31 120.7(4) . . ?
C23 C14 C1 118.0(4) . . ?
C23 C14 C31 121.3(4) . . ?
N2 C15 C27 115.4(4) . . ?
N2 C15 C35 123.7(4) . . ?
C35 C15 C27 120.8(4) . . ?
N6 C16 C2 116.2(3) . . ?
N6 C16 C28 123.2(4) . . ?
C28 C16 C2 120.5(4) . . ?
C5 C17 H17 120.7 . . ?
C28 C17 C5 118.6(4) . . ?
C28 C17 H17 120.7 . . ?
C41 C18 C7 117.1(4) . . ?
C41 C18 C48 125.4(4) . . ?
C48 C18 C7 117.5(4) . . ?
N14 C19 C6 125.2(4) . . ?
N14 C19 C10 108.4(4) . . ?
C10 C19 C6 126.4(4) . . ?
N1 C20 C2 104.6(4) . . ?
N1 C20 H20 127.7 . . ?
C2 C20 H20 127.7 . . ?
C32 C21 C54 121.0(5) . . ?
C46 C21 C32 118.4(4) . . ?
C46 C21 C54 120.6(4) . . ?
C8 C22 C12 121.9(4) . . ?
C8 C22 H22 119.0 . . ?
C12 C22 H22 119.0 . . ?
C4 C23 H23 118.9 . . ?
C14 C23 C4 122.1(4) . . ?
C14 C23 H23 118.9 . . ?
N7 C24 C39 115.0(4) . . ?
N7 C24 C42 123.2(4) . . ?
C42 C24 C39 121.8(4) . . ?
C11 C25 N3 118.1(4) . . ?
C12 C25 N3 118.5(4) . . ?
C12 C25 C11 123.4(4) . . ?
N3 C26 H26 127.3 . . ?
N3 C26 C27 105.3(4) . . ?
C27 C26 H26 127.3 . . ?
N16 C27 C15 122.8(4) . . ?
N16 C27 C26 108.2(4) . . ?
C26 C27 C15 129.0(4) . . ?
C16 C28 H28 120.2 . . ?
C17 C28 C16 119.6(4) . . ?
C17 C28 H28 120.2 . . ?
C13 C29 C38 122.3(4) . . ?
C13 C29 C49 118.2(4) . . ?
C49 C29 C38 119.5(4) . . ?
C5 C30 H30 120.0 . . ?
C42 C30 C5 120.0(4) . . ?
C42 C30 H30 120.0 . . ?
C14 C31 H31A 109.5 . . ?
C14 C31 H31B 109.5 . . ?
C14 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C21 C32 H32 119.1 . . ?
C44 C32 C21 121.8(5) . . ?
C44 C32 H32 119.1 . . ?
C11 C1A H1AA 109.5 . . ?
C11 C1A H1AB 109.5 . . ?
C11 C1A H1AC 109.5 . . ?
H1AA C1A H1AB 109.5 . . ?
H1AA C1A H1AC 109.5 . . ?
H1AB C1A H1AC 109.5 . . ?
C6 C33 H33 120.9 . . ?
C41 C33 C6 118.3(4) . . ?
C41 C33 H33 120.9 . . ?
C3 C34 C4 122.0(4) . . ?
C3 C34 H34 119.0 . . ?
C4 C34 H34 119.0 . . ?
C15 C35 H35 120.8 . . ?
C48 C35 C15 118.4(4) . . ?
C48 C35 H35 120.8 . . ?
C4 C36 H36A 109.5 . . ?
C4 C36 H36B 109.5 . . ?
C4 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C3 C37 H37A 109.5 . . ?
C3 C37 H37B 109.5 . . ?
C3 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C29 C38 H38A 109.5 . . ?
C29 C38 H38B 109.5 . . ?
C29 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
N12 C39 C24 124.4(4) . . ?
N12 C39 C45 108.5(4) . . ?
C45 C39 C24 127.1(4) . . ?
C13 C40 C51 122.1(4) . . ?
C58 C40 C13 116.2(4) . . ?
C58 C40 C51 121.7(4) . . ?
C18 C41 H41 119.7 . . ?
C33 C41 C18 120.6(4) . . ?
C33 C41 H41 119.7 . . ?
C24 C42 H42 120.7 . . ?
C30 C42 C24 118.6(4) . . ?
C30 C42 H42 120.7 . . ?
N6 C43 C5 122.7(4) . . ?
N7 C43 N6 114.3(3) . . ?
N7 C43 C5 123.0(4) . . ?
C32 C44 C50 118.2(4) . . ?
C32 C44 C56 121.1(5) . . ?
C50 C44 C56 120.8(4) . . ?
N10 C45 C39 105.2(4) . . ?
N10 C45 H45 127.4 . . ?
C39 C45 H45 127.4 . . ?
C21 C46 H46 118.8 . . ?
C21 C46 C52 122.5(4) . . ?
C52 C46 H46 118.8 . . ?
C8 C47 H47A 109.5 . . ?
C8 C47 H47B 109.5 . . ?
C8 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C18 C48 H48 120.1 . . ?
C35 C48 C18 119.7(4) . . ?
C35 C48 H48 120.1 . . ?
C29 C49 H49 119.5 . . ?
C53 C49 C29 120.9(5) . . ?
C53 C49 H49 119.5 . . ?
C44 C50 N10 119.1(4) . . ?
C44 C50 C52 122.5(4) . . ?
C52 C50 N10 118.3(4) . . ?
C40 C51 H51A 109.5 . . ?
C40 C51 H51B 109.5 . . ?
C40 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C46 C52 C50 116.7(5) . . ?
C46 C52 C57 121.1(4) . . ?
C50 C52 C57 122.2(4) . . ?
C49 C53 C59 119.1(5) . . ?
C58 C53 C49 119.1(4) . . ?
C58 C53 C59 121.8(4) . . ?
C21 C54 H54A 109.5 . . ?
C21 C54 H54B 109.5 . . ?
C21 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C12 C55 H55A 109.5 . . ?
C12 C55 H55B 109.5 . . ?
C12 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C44 C56 H56A 109.5 . . ?
C44 C56 H56B 109.5 . . ?
C44 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C52 C57 H57A 109.5 . . ?
C52 C57 H57B 109.5 . . ?
C52 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C40 C58 H58 118.7 . . ?
C53 C58 C40 122.5(4) . . ?
C53 C58 H58 118.7 . . ?
C53 C59 H59A 109.5 . . ?
C53 C59 H59B 109.5 . . ?
C53 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C61 O1 C62 113.0(13) . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C61 C60 H60A 109.5 . . ?
C61 C60 H60B 109.5 . . ?
C61 C60 H60C 109.5 . . ?
O1 C61 C60 109.0(14) . . ?
O1 C61 H61A 109.9 . . ?
O1 C61 H61B 109.9 . . ?
C60 C61 H61A 109.9 . . ?
C60 C61 H61B 109.9 . . ?
H61A C61 H61B 108.3 . . ?
O1 C62 H62A 112.1 . . ?
O1 C62 H62B 112.1 . . ?
O1 C62 C63 98.1(12) . . ?
H62A C62 H62B 109.8 . . ?
C63 C62 H62A 112.1 . . ?
C63 C62 H62B 112.1 . . ?
C62 C63 H63A 109.5 . . ?
C62 C63 H63B 109.5 . . ?
C62 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 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
N1 N5 1.360(5) . ?
N1 C1 1.436(5) . ?
N1 C20 1.347(5) . ?
N2 C7 1.362(5) . ?
N2 C15 1.316(5) . ?
N3 N11 1.358(5) . ?
N3 C25 1.441(5) . ?
N3 C26 1.337(5) . ?
N4 N5 1.306(5) . ?
N4 C2 1.368(5) . ?
N6 C16 1.323(5) . ?
N6 C43 1.360(5) . ?
N7 C24 1.328(5) . ?
N7 C43 1.359(6) . ?
N8 N13 1.356(5) . ?
N8 C10 1.340(5) . ?
N8 C13 1.447(6) . ?
N9 C6 1.325(5) . ?
N9 C7 1.351(5) . ?
N10 N15 1.371(5) . ?
N10 C45 1.343(6) . ?
N10 C50 1.434(6) . ?
N11 N16 1.320(6) . ?
N12 N15 1.310(6) . ?
N12 C39 1.351(6) . ?
N13 N14 1.324(6) . ?
N14 C19 1.364(6) . ?
C1 C3 1.393(6) . ?
C1 C14 1.398(6) . ?
C2 C16 1.464(6) . ?
C2 C20 1.376(6) . ?
N16 C27 1.367(6) . ?
C3 C34 1.382(6) . ?
C3 C37 1.509(6) . ?
C4 C23 1.390(6) . ?
C4 C34 1.399(6) . ?
C4 C36 1.512(6) . ?
C5 C17 1.412(6) . ?
C5 C30 1.418(6) . ?
C5 C43 1.408(6) . ?
C6 C19 1.455(6) . ?
C6 C33 1.421(6) . ?
C7 C18 1.414(6) . ?
C8 C9 1.383(6) . ?
C8 C22 1.383(6) . ?
C8 C47 1.515(6) . ?
C9 H9 0.9500 . ?
C9 C11 1.394(6) . ?
C10 H10 0.9500 . ?
C10 C19 1.381(6) . ?
C11 C25 1.401(6) . ?
C11 C1A 1.500(7) . ?
C12 C22 1.385(6) . ?
C12 C25 1.388(6) . ?
C12 C55 1.515(6) . ?
C13 C29 1.376(7) . ?
C13 C40 1.413(6) . ?
C14 C23 1.378(6) . ?
C14 C31 1.509(6) . ?
C15 C27 1.463(6) . ?
C15 C35 1.421(6) . ?
C16 C28 1.414(6) . ?
C17 H17 0.9500 . ?
C17 C28 1.359(6) . ?
C18 C41 1.400(6) . ?
C18 C48 1.409(6) . ?
C20 H20 0.9500 . ?
C21 C32 1.395(7) . ?
C21 C46 1.386(8) . ?
C21 C54 1.502(7) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C24 C39 1.462(6) . ?
C24 C42 1.422(6) . ?
C26 H26 0.9500 . ?
C26 C27 1.369(6) . ?
C28 H28 0.9500 . ?
C29 C38 1.517(6) . ?
C29 C49 1.393(6) . ?
C30 H30 0.9500 . ?
C30 C42 1.355(6) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32 0.9500 . ?
C32 C44 1.381(7) . ?
C1A H1AA 0.9800 . ?
C1A H1AB 0.9800 . ?
C1A H1AC 0.9800 . ?
C33 H33 0.9500 . ?
C33 C41 1.357(6) . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?
C35 C48 1.370(6) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 C45 1.370(6) . ?
C40 C51 1.487(7) . ?
C40 C58 1.394(7) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
C44 C50 1.396(7) . ?
C44 C56 1.519(6) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C46 C52 1.400(7) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48 0.9500 . ?
C49 H49 0.9500 . ?
C49 C53 1.392(7) . ?
C50 C52 1.401(6) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 C57 1.493(8) . ?
C53 C58 1.377(7) . ?
C53 C59 1.522(7) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 H58 0.9500 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
O1 C61 1.390(12) . ?
O1 C62 1.402(11) . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C60 C61 1.54(2) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C62 C63 1.590(18) . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 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
N1 C1 C3 C34 174.9(4) . . . . ?
N1 C1 C3 C37 -5.6(6) . . . . ?
N1 C1 C14 C23 -173.8(4) . . . . ?
N1 C1 C14 C31 5.8(6) . . . . ?
N2 C7 C18 C41 -179.9(4) . . . . ?
N2 C7 C18 C48 0.2(6) . . . . ?
N2 C15 C27 N16 -177.8(4) . . . . ?
N2 C15 C27 C26 0.1(7) . . . . ?
N2 C15 C35 C48 1.4(7) . . . . ?
N3 N11 N16 C27 -0.8(6) . . . . ?
N3 C26 C27 N16 -1.6(5) . . . . ?
N3 C26 C27 C15 -179.7(5) . . . . ?
N4 C2 C16 N6 -163.7(4) . . . . ?
N4 C2 C16 C28 16.4(6) . . . . ?
N4 C2 C20 N1 0.0(4) . . . . ?
N5 N1 C1 C3 83.0(5) . . . . ?
N5 N1 C1 C14 -99.8(5) . . . . ?
N5 N1 C20 C2 0.0(4) . . . . ?
N5 N4 C2 C16 179.0(3) . . . . ?
N5 N4 C2 C20 0.1(5) . . . . ?
N6 C16 C28 C17 2.8(6) . . . . ?
N7 C24 C39 N12 -178.1(4) . . . . ?
N7 C24 C39 C45 1.3(6) . . . . ?
N7 C24 C42 C30 1.5(6) . . . . ?
N8 N13 N14 C19 1.0(5) . . . . ?
N8 C10 C19 N14 0.4(5) . . . . ?
N8 C10 C19 C6 -178.0(4) . . . . ?
N8 C13 C29 C38 0.5(6) . . . . ?
N8 C13 C29 C49 -179.0(4) . . . . ?
N8 C13 C40 C51 -1.3(6) . . . . ?
N8 C13 C40 C58 178.6(4) . . . . ?
N9 C6 C19 N14 178.0(4) . . . . ?
N9 C6 C19 C10 -3.9(6) . . . . ?
N9 C6 C33 C41 0.3(6) . . . . ?
N9 C7 C18 C41 -0.5(6) . . . . ?
N9 C7 C18 C48 179.6(4) . . . . ?
N10 C50 C52 C46 -179.5(4) . . . . ?
N10 C50 C52 C57 -0.8(6) . . . . ?
N11 N3 C25 C11 100.0(5) . . . . ?
N11 N3 C25 C12 -79.8(5) . . . . ?
N11 N3 C26 C27 1.1(5) . . . . ?
N11 N16 C27 C15 179.8(5) . . . . ?
N11 N16 C27 C26 1.5(6) . . . . ?
N12 C39 C45 N10 0.1(5) . . . . ?
N13 N8 C10 C19 0.2(5) . . . . ?
N13 N8 C13 C29 -108.9(5) . . . . ?
N13 N8 C13 C40 72.1(5) . . . . ?
N13 N14 C19 C6 177.5(4) . . . . ?
N13 N14 C19 C10 -0.9(5) . . . . ?
N15 N10 C45 C39 -0.6(5) . . . . ?
N15 N10 C50 C44 107.2(5) . . . . ?
N15 N10 C50 C52 -74.1(5) . . . . ?
N15 N12 C39 C24 179.9(4) . . . . ?
N15 N12 C39 C45 0.4(5) . . . . ?
C1 N1 N5 N4 176.2(4) . . . . ?
C1 N1 C20 C2 -175.9(4) . . . . ?
C1 C3 C34 C4 -1.0(6) . . . . ?
C1 C14 C23 C4 -1.2(6) . . . . ?
C2 N4 N5 N1 -0.1(4) . . . . ?
C2 C16 C28 C17 -177.3(4) . . . . ?
C3 C1 C14 C23 3.2(6) . . . . ?
C3 C1 C14 C31 -177.2(4) . . . . ?
C5 C17 C28 C16 -0.9(6) . . . . ?
C5 C30 C42 C24 -0.2(6) . . . . ?
C6 N9 C7 N2 179.7(3) . . . . ?
C6 N9 C7 C18 0.2(5) . . . . ?
C6 C33 C41 C18 -0.6(6) . . . . ?
C7 N2 C15 C27 178.7(4) . . . . ?
C7 N2 C15 C35 -1.5(6) . . . . ?
C7 N9 C6 C19 179.9(3) . . . . ?
C7 N9 C6 C33 -0.1(5) . . . . ?
C7 C18 C41 C33 0.7(6) . . . . ?
C7 C18 C48 C35 -0.4(6) . . . . ?
C8 C9 C11 C25 2.5(6) . . . . ?
C8 C9 C11 C1A -179.0(4) . . . . ?
C9 C8 C22 C12 0.4(6) . . . . ?
C9 C11 C25 N3 179.1(4) . . . . ?
C9 C11 C25 C12 -1.1(6) . . . . ?
C10 N8 N13 N14 -0.7(5) . . . . ?
C10 N8 C13 C29 73.5(6) . . . . ?
C10 N8 C13 C40 -105.5(5) . . . . ?
C13 N8 N13 N14 -178.6(4) . . . . ?
C13 N8 C10 C19 178.0(4) . . . . ?
C13 C29 C49 C53 0.8(6) . . . . ?
C13 C40 C58 C53 0.0(6) . . . . ?
C14 C1 C3 C34 -2.1(6) . . . . ?
C14 C1 C3 C37 177.3(4) . . . . ?
C15 N2 C7 N9 -178.7(3) . . . . ?
C15 N2 C7 C18 0.7(6) . . . . ?
C15 C35 C48 C18 -0.3(6) . . . . ?
C16 N6 C43 N7 -179.0(3) . . . . ?
C16 N6 C43 C5 -0.4(5) . . . . ?
C16 C2 C20 N1 -178.8(4) . . . . ?
C17 C5 C30 C42 -179.8(4) . . . . ?
C17 C5 C43 N6 2.1(6) . . . . ?
C17 C5 C43 N7 -179.3(4) . . . . ?
C19 C6 C33 C41 -179.7(4) . . . . ?
C20 N1 N5 N4 0.1(5) . . . . ?
C20 N1 C1 C3 -101.6(5) . . . . ?
C20 N1 C1 C14 75.6(5) . . . . ?
C20 C2 C16 N6 14.9(6) . . . . ?
C20 C2 C16 C28 -165.0(4) . . . . ?
C21 C32 C44 C50 -0.7(6) . . . . ?
C21 C32 C44 C56 178.2(4) . . . . ?
C21 C46 C52 C50 0.7(6) . . . . ?
C21 C46 C52 C57 -178.0(4) . . . . ?
C22 C8 C9 C11 -2.2(6) . . . . ?
C22 C12 C25 N3 179.2(4) . . . . ?
C22 C12 C25 C11 -0.7(6) . . . . ?
C23 C4 C34 C3 2.9(6) . . . . ?
C24 N7 C43 N6 177.5(3) . . . . ?
C24 N7 C43 C5 -1.2(5) . . . . ?
C24 C39 C45 N10 -179.3(4) . . . . ?
C25 N3 N11 N16 179.1(4) . . . . ?
C25 N3 C26 C27 -178.1(4) . . . . ?
C25 C12 C22 C8 1.0(6) . . . . ?
C26 N3 N11 N16 -0.2(6) . . . . ?
C26 N3 C25 C11 -80.8(6) . . . . ?
C26 N3 C25 C12 99.4(5) . . . . ?
C27 C15 C35 C48 -178.9(4) . . . . ?
C29 C13 C40 C51 179.8(4) . . . . ?
C29 C13 C40 C58 -0.3(6) . . . . ?
C29 C49 C53 C58 -1.1(6) . . . . ?
C29 C49 C53 C59 179.3(4) . . . . ?
C30 C5 C17 C28 176.8(4) . . . . ?
C30 C5 C43 N6 -176.2(3) . . . . ?
C30 C5 C43 N7 2.3(5) . . . . ?
C31 C14 C23 C4 179.2(4) . . . . ?
C32 C21 C46 C52 -0.6(6) . . . . ?
C32 C44 C50 N10 179.5(4) . . . . ?
C32 C44 C50 C52 0.9(6) . . . . ?
C1A C11 C25 N3 0.6(6) . . . . ?
C1A C11 C25 C12 -179.6(4) . . . . ?
C33 C6 C19 N14 -2.1(6) . . . . ?
C33 C6 C19 C10 176.0(4) . . . . ?
C34 C4 C23 C14 -1.8(6) . . . . ?
C35 C15 C27 N16 2.4(7) . . . . ?
C35 C15 C27 C26 -179.7(5) . . . . ?
C36 C4 C23 C14 177.7(4) . . . . ?
C36 C4 C34 C3 -176.6(4) . . . . ?
C37 C3 C34 C4 179.5(4) . . . . ?
C38 C29 C49 C53 -178.7(4) . . . . ?
C39 N12 N15 N10 -0.7(5) . . . . ?
C39 C24 C42 C30 -178.5(4) . . . . ?
C40 C13 C29 C38 179.4(4) . . . . ?
C40 C13 C29 C49 -0.1(6) . . . . ?
C41 C18 C48 C35 179.8(4) . . . . ?
C42 C24 C39 N12 1.9(6) . . . . ?
C42 C24 C39 C45 -178.7(4) . . . . ?
C43 N6 C16 C2 178.0(3) . . . . ?
C43 N6 C16 C28 -2.1(5) . . . . ?
C43 N7 C24 C39 179.2(3) . . . . ?
C43 N7 C24 C42 -0.8(5) . . . . ?
C43 C5 C17 C28 -1.4(5) . . . . ?
C43 C5 C30 C42 -1.6(6) . . . . ?
C44 C50 C52 C46 -0.9(6) . . . . ?
C44 C50 C52 C57 177.8(4) . . . . ?
C45 N10 N15 N12 0.8(5) . . . . ?
C45 N10 C50 C44 -75.3(6) . . . . ?
C45 N10 C50 C52 103.4(5) . . . . ?
C46 C21 C32 C44 0.6(6) . . . . ?
C47 C8 C9 C11 179.4(4) . . . . ?
C47 C8 C22 C12 178.8(4) . . . . ?
C48 C18 C41 C33 -179.4(4) . . . . ?
C49 C53 C58 C40 0.7(6) . . . . ?
C50 N10 N15 N12 178.8(4) . . . . ?
C50 N10 C45 C39 -178.3(4) . . . . ?
C51 C40 C58 C53 179.9(4) . . . . ?
C54 C21 C32 C44 -178.3(4) . . . . ?
C54 C21 C46 C52 178.3(4) . . . . ?
C55 C12 C22 C8 -178.1(4) . . . . ?
C55 C12 C25 N3 -1.6(6) . . . . ?
C55 C12 C25 C11 178.5(4) . . . . ?
C56 C44 C50 N10 0.6(6) . . . . ?
C56 C44 C50 C52 -178.1(4) . . . . ?
C59 C53 C58 C40 -179.7(4) . . . . ?
C61 O1 C62 C63 174(2) . . . . ?
C62 O1 C61 C60 176.3(19) . . . . ?
