#------------------------------------------------------------------------------
#$Date: 2023-09-28 01:47:17 +0300 (Thu, 28 Sep 2023) $
#$Revision: 286565 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/40/7714043.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_7714043
loop_
_publ_author_name
'Kedia, Moon'
'Khatun, Sajmina'
'Phukon, Upasana'
'Bhaskaran, Shankar'
'Rengan, Aravind Kumar'
'Malaichamy, Sathiyendiran'
_publ_section_title
;
 Trinuclear Rhenium(I)-based Metallocages as Anticancer Agent Towards
 Human Cervical Cancer Cells
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT02535G
_journal_year                    2023
_chemical_formula_moiety         '2(C90 H63 N12 O9 Re3), 3(C7 H8)'
_chemical_formula_sum            'C201 H150 N24 O18 Re6'
_chemical_formula_weight         4306.64
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-09-22 deposited with the CCDC.	2023-09-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.563(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   18.1144(4)
_cell_length_b                   19.0355(5)
_cell_length_c                   25.3196(8)
_cell_measurement_reflns_used    30509
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.5480
_cell_measurement_theta_min      2.1450
_cell_volume                     8689.5(4)
_computing_cell_refinement       'CrysAlisPro 1.171.40.35a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.35a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.35a (Rigaku OD, 2018)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type
'XtaLAB Synergy, Single source at offset/far, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0891
_diffrn_reflns_av_unetI/netI     0.0883
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            97812
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.938
_exptl_absorpt_coefficient_mu    4.236
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.13839
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.35a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            Brown
_exptl_crystal_density_diffrn    1.646
_exptl_crystal_description       Block
_exptl_crystal_F_000             4236
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.080
_refine_diff_density_max         1.129
_refine_diff_density_min         -0.819
_refine_diff_density_rms         0.125
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1207
_refine_ls_number_reflns         15309
_refine_ls_number_restraints     892
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.1116
_refine_ls_R_factor_gt           0.0528
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0442P)²+8.5081P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1079
_refine_ls_wR_factor_ref         0.1278
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8824
_reflns_number_total             15309
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt02535g2.cif
_cod_data_source_block           MS156
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7714043
_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_min   0.630
_shelx_estimated_absorpt_t_max   0.728
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Re1 Re 0.70597(2) 0.44008(2) 0.88231(2) 0.05401(13) Uani 1 1 d . . . . .
Re2 Re 0.36032(2) 0.43764(2) 0.80762(2) 0.06517(14) Uani 1 1 d . . . . .
Re3 Re 0.59438(2) 0.43698(2) 0.63445(2) 0.04750(12) Uani 1 1 d . . . . .
O1 O 0.7377(3) 0.3936(3) 0.5883(3) 0.079(2) Uani 1 1 d . . . . .
O2 O 0.5903(4) 0.2835(4) 0.6685(3) 0.103(3) Uani 1 1 d . . . . .
O3 O 0.5058(3) 0.4055(4) 0.5285(3) 0.082(2) Uani 1 1 d . . . . .
O4 O 0.4042(4) 0.2836(5) 0.8079(4) 0.123(3) Uani 1 1 d . . . . .
O5 O 0.2180(3) 0.3912(4) 0.7436(3) 0.111(3) Uani 1 1 d . . . . .
O6 O 0.2795(4) 0.4076(5) 0.9058(4) 0.132(3) Uani 1 1 d . . . . .
O7 O 0.6751(4) 0.2827(4) 0.8727(3) 0.100(3) Uani 1 1 d . . . . .
O9 O 0.7397(4) 0.4200(4) 1.0020(3) 0.104(3) Uani 1 1 d . . . . .
O83 O 0.8681(3) 0.4009(4) 0.8761(3) 0.095(2) Uani 1 1 d . . . . .
N1 N 0.7196(3) 0.5515(3) 0.8898(3) 0.056(2) Uani 1 1 d . . . . .
N2 N 0.7001(3) 0.6669(4) 0.8757(3) 0.0498(18) Uani 1 1 d . . . . .
N3 N 0.3410(3) 0.5503(4) 0.8074(3) 0.061(2) Uani 1 1 d . . . . .
N4 N 0.3619(3) 0.6645(4) 0.7951(3) 0.063(2) Uani 1 1 d . . . . .
N5 N 0.6015(3) 0.5483(3) 0.6170(3) 0.0468(18) Uani 1 1 d . . . . .
N6 N 0.6072(3) 0.6630(4) 0.6348(3) 0.0465(18) Uani 1 1 d . . . . .
N7 N 0.6592(3) 0.4662(3) 0.7089(3) 0.0481(18) Uani 1 1 d . . . . .
N8 N 0.6978(3) 0.4664(3) 0.7976(3) 0.0506(19) Uani 1 1 d . . . . .
N9 N 0.5876(3) 0.4647(4) 0.8831(3) 0.0521(18) Uani 1 1 d . . . . .
N10 N 0.4647(4) 0.4670(4) 0.8542(3) 0.057(2) Uani 1 1 d . . . . .
N11 N 0.4098(3) 0.4618(4) 0.7342(3) 0.060(2) Uani 1 1 d . . . . .
N12 N 0.4928(3) 0.4645(3) 0.6714(3) 0.0526(19) Uani 1 1 d . . . . .
C1 C 0.7458(4) 0.5101(4) 0.7719(4) 0.049(2) Uani 1 1 d . . . . .
C2 C 0.8079(4) 0.5462(4) 0.7910(4) 0.058(3) Uani 1 1 d . . . . .
H2 H 0.824097 0.545619 0.827009 0.069 Uiso 1 1 calc R U . . .
C3 C 0.8465(4) 0.5842(4) 0.7552(4) 0.052(2) Uani 1 1 d . . . . .
C4 C 0.9115(5) 0.6238(5) 0.7730(4) 0.070(3) Uani 1 1 d . . . . .
H4 H 0.927908 0.625104 0.808996 0.084 Uiso 1 1 calc R U . . .
C5 C 0.9488(5) 0.6587(5) 0.7383(5) 0.081(3) Uani 1 1 d . . . . .
H5 H 0.991255 0.683408 0.750778 0.097 Uiso 1 1 calc R U . . .
C6 C 0.9267(5) 0.6596(5) 0.6850(5) 0.084(3) Uani 1 1 d . . . . .
H6 H 0.953919 0.684955 0.662136 0.100 Uiso 1 1 calc R U . . .
C7 C 0.8649(4) 0.6234(5) 0.6651(4) 0.067(3) Uani 1 1 d . . . . .
H7 H 0.849932 0.623928 0.628951 0.081 Uiso 1 1 calc R U . . .
C8 C 0.8237(4) 0.5850(4) 0.7005(4) 0.053(2) Uani 1 1 d . . . . .
C9 C 0.7596(4) 0.5447(4) 0.6807(4) 0.055(2) Uani 1 1 d . . . . .
H9 H 0.744474 0.542048 0.644607 0.065 Uiso 1 1 calc R U . . .
C10 C 0.7215(4) 0.5099(4) 0.7178(4) 0.046(2) Uani 1 1 d . . . . .
C11 C 0.6517(4) 0.4433(4) 0.7575(4) 0.047(2) Uani 1 1 d . . . . .
H11 H 0.614573 0.411330 0.763467 0.057 Uiso 1 1 calc R U . . .
C12 C 0.5538(5) 0.5136(5) 0.9155(4) 0.060(3) Uani 1 1 d . . . . .
C13 C 0.5829(5) 0.5530(5) 0.9581(4) 0.067(3) Uani 1 1 d . . . . .
H13 H 0.632505 0.548900 0.971088 0.081 Uiso 1 1 calc R U . . .
C14 C 0.5357(5) 0.5992(5) 0.9811(4) 0.062(3) Uani 1 1 d . . . . .
C15 C 0.5620(6) 0.6442(6) 1.0220(4) 0.084(3) Uani 1 1 d . . . . .
H15 H 0.611982 0.642654 1.034527 0.101 Uiso 1 1 calc R U . . .
C16 C 0.5175(7) 0.6898(7) 1.0440(5) 0.103(4) Uani 1 1 d . . . . .
H16 H 0.537089 0.718653 1.071526 0.124 Uiso 1 1 calc R U . . .
C17 C 0.4418(8) 0.6947(7) 1.0261(5) 0.104(4) Uani 1 1 d . . . . .
H17 H 0.411445 0.726742 1.041437 0.125 Uiso 1 1 calc R U . . .
C18 C 0.4136(6) 0.6522(6) 0.9862(5) 0.088(4) Uani 1 1 d . . . . .
H18 H 0.363620 0.656172 0.974061 0.105 Uiso 1 1 calc R U . . .
C19 C 0.4574(5) 0.6021(6) 0.9624(4) 0.068(3) Uani 1 1 d . . . . .
C20 C 0.4295(5) 0.5584(6) 0.9213(4) 0.074(3) Uani 1 1 d . . . . .
H20 H 0.379015 0.558465 0.910324 0.088 Uiso 1 1 calc R U . . .
C21 C 0.4773(5) 0.5141(5) 0.8963(4) 0.064(3) Uani 1 1 d . . . . .
C22 C 0.5321(4) 0.4395(4) 0.8500(3) 0.055(2) Uani 1 1 d . . . . .
H22 H 0.539707 0.404661 0.825341 0.066 Uiso 1 1 calc R U . . .
C23 C 0.3815(4) 0.5059(5) 0.6926(4) 0.055(2) Uani 1 1 d . . . . .
C24 C 0.3165(4) 0.5441(5) 0.6849(4) 0.065(3) Uani 1 1 d . . . . .
H24 H 0.282235 0.542459 0.709922 0.078 Uiso 1 1 calc R U . . .
C25 C 0.3026(4) 0.5851(5) 0.6392(4) 0.063(3) Uani 1 1 d . . . . .
C26 C 0.2389(5) 0.6290(5) 0.6305(4) 0.083(3) Uani 1 1 d . . . . .
H26 H 0.204915 0.629480 0.655761 0.100 Uiso 1 1 calc R U . . .
C27 C 0.2262(6) 0.6695(6) 0.5875(5) 0.103(4) Uani 1 1 d . . . . .
H27 H 0.185142 0.698996 0.583634 0.123 Uiso 1 1 calc R U . . .
C28 C 0.2754(6) 0.6669(6) 0.5486(5) 0.102(4) Uani 1 1 d . . . . .
H28 H 0.265832 0.692824 0.517540 0.122 Uiso 1 1 calc R U . . .
C29 C 0.3379(5) 0.6263(5) 0.5560(4) 0.078(3) Uani 1 1 d . . . . .
H29 H 0.371085 0.626718 0.530147 0.094 Uiso 1 1 calc R U . . .
C30 C 0.3534(4) 0.5848(5) 0.6003(4) 0.059(3) Uani 1 1 d . . . . .
C31 C 0.4189(4) 0.5456(4) 0.6074(4) 0.055(2) Uani 1 1 d . . . . .
H31 H 0.452379 0.545729 0.581830 0.067 Uiso 1 1 calc R U . . .
C32 C 0.4326(4) 0.5069(4) 0.6530(4) 0.050(2) Uani 1 1 d . . . . .
C33 C 0.4728(4) 0.4399(4) 0.7171(4) 0.057(3) Uani 1 1 d . . . . .
H33 H 0.502755 0.407836 0.736923 0.068 Uiso 1 1 calc R U . . .
C34 C 0.6347(4) 0.5824(4) 0.5764(3) 0.043(2) Uani 1 1 d . . . . .
C35 C 0.6636(4) 0.5558(4) 0.5319(3) 0.049(2) Uani 1 1 d . . . . .
H35 H 0.658575 0.508399 0.523328 0.058 Uiso 1 1 calc R U . . .
C36 C 0.7008(4) 0.6017(5) 0.4997(4) 0.055(2) Uani 1 1 d . . . . .
C37 C 0.7350(5) 0.5762(5) 0.4549(4) 0.075(3) Uani 1 1 d . . . . .
H37 H 0.731007 0.528918 0.445684 0.090 Uiso 1 1 calc R U . . .
C38 C 0.7728(6) 0.6199(6) 0.4261(5) 0.096(4) Uani 1 1 d . . . . .
H38 H 0.795070 0.602656 0.397205 0.115 Uiso 1 1 calc R U . . .
C39 C 0.7791(5) 0.6909(6) 0.4388(4) 0.088(3) Uani 1 1 d . . . . .
H39 H 0.806040 0.720295 0.418437 0.105 Uiso 1 1 calc R U . . .
C40 C 0.7472(5) 0.7177(5) 0.4799(4) 0.074(3) Uani 1 1 d . . . . .
H40 H 0.752032 0.765434 0.487264 0.089 Uiso 1 1 calc R U . . .
C41 C 0.7060(4) 0.6750(5) 0.5123(4) 0.053(2) Uani 1 1 d . . . . .
C42 C 0.6737(4) 0.7012(4) 0.5561(3) 0.052(2) Uani 1 1 d . . . . .
H42 H 0.675151 0.748983 0.563822 0.062 Uiso 1 1 calc R U . . .
C43 C 0.6395(4) 0.6547(4) 0.5875(3) 0.043(2) Uani 1 1 d . . . . .
C44 C 0.5867(4) 0.5995(4) 0.6501(4) 0.048(2) Uani 1 1 d . . . . .
H44 H 0.564038 0.591708 0.680986 0.058 Uiso 1 1 calc R U . . .
C45 C 0.2782(4) 0.5892(6) 0.8197(4) 0.063(3) Uani 1 1 d D . . . .
C46 C 0.2125(12) 0.5719(9) 0.8412(16) 0.077(4) Uani 0.60(3) 1 d D U P A 1
H46 H 0.201380 0.525330 0.848150 0.093 Uiso 0.60(3) 1 calc R U P A 1
C46A C 0.2172(18) 0.5552(12) 0.838(2) 0.078(4) Uani 0.40(3) 1 d D U P A 2
H46A H 0.212958 0.506696 0.840590 0.094 Uiso 0.40(3) 1 calc R U P A 2
C47A C 0.1637(9) 0.6257(12) 0.8521(10) 0.079(3) Uani 0.60(3) 1 d D U P A 1
C47B C 0.1627(13) 0.6027(15) 0.8525(16) 0.080(4) Uani 0.40(3) 1 d D U P A 2
C48A C 0.0987(7) 0.6107(14) 0.8781(8) 0.085(4) Uani 0.60(3) 1 d D U P A 1
H48A H 0.087422 0.564311 0.885683 0.102 Uiso 0.60(3) 1 calc R U P A 1
C48B C 0.0985(11) 0.5778(18) 0.8746(14) 0.083(4) Uani 0.40(3) 1 d D U P A 2
H48B H 0.090985 0.529772 0.878291 0.100 Uiso 0.40(3) 1 calc R U P A 2
C49A C 0.0523(9) 0.6638(15) 0.8920(7) 0.085(4) Uani 0.60(3) 1 d D U P A 1
H49A H 0.010321 0.653103 0.908777 0.102 Uiso 0.60(3) 1 calc R U P A 1
C49B C 0.0470(11) 0.625(2) 0.8908(12) 0.085(4) Uani 0.40(3) 1 d D U P A 2
H49B H 0.006155 0.608834 0.906832 0.102 Uiso 0.40(3) 1 calc R U P A 2
C50A C 0.0687(9) 0.7345(14) 0.8806(8) 0.085(4) Uani 0.60(3) 1 d D U P A 1
H50A H 0.037525 0.770238 0.890078 0.102 Uiso 0.60(3) 1 calc R U P A 1
C50B C 0.0566(14) 0.698(2) 0.8829(14) 0.084(4) Uani 0.40(3) 1 d D U P A 2
H50B H 0.019654 0.729575 0.890462 0.100 Uiso 0.40(3) 1 calc R U P A 2
C51A C 0.1285(9) 0.7500(12) 0.8566(8) 0.084(4) Uani 0.60(3) 1 d D U P A 1
H51A H 0.138251 0.796861 0.849408 0.101 Uiso 0.60(3) 1 calc R U P A 1
C51B C 0.1179(12) 0.7219(16) 0.8648(14) 0.084(4) Uani 0.40(3) 1 d D U P A 2
H51B H 0.126210 0.770094 0.864791 0.101 Uiso 0.40(3) 1 calc R U P A 2
C52A C 0.1782(9) 0.6978(11) 0.8414(10) 0.078(3) Uani 0.60(3) 1 d D U P A 1
C52B C 0.1720(14) 0.6766(14) 0.8453(18) 0.078(4) Uani 0.40(3) 1 d D U P A 2
C53 C 0.2440(12) 0.7162(9) 0.8188(14) 0.078(4) Uani 0.60(3) 1 d D U P A 1
H53 H 0.254599 0.761942 0.809150 0.094 Uiso 0.60(3) 1 calc R U P A 1
C53A C 0.2362(16) 0.7041(12) 0.827(2) 0.079(4) Uani 0.40(3) 1 d D U P A 2
H53A H 0.241705 0.752540 0.823713 0.095 Uiso 0.40(3) 1 calc R U P A 2
C54 C 0.2913(4) 0.6602(6) 0.8123(4) 0.070(3) Uani 1 1 d D . . . .
C55 C 0.3877(4) 0.5989(5) 0.7941(4) 0.059(3) Uani 1 1 d . . . . .
H55 H 0.434914 0.588262 0.784864 0.071 Uiso 1 1 calc R U . . .
C56 C 0.7740(4) 0.5893(4) 0.9202(3) 0.049(2) Uani 1 1 d . . . . .
C57 C 0.8326(4) 0.5670(4) 0.9537(4) 0.055(2) Uani 1 1 d . . . . .
H57 H 0.838718 0.519404 0.961374 0.066 Uiso 1 1 calc R U . . .
C58 C 0.8829(4) 0.6155(5) 0.9764(3) 0.055(2) Uani 1 1 d . . . . .
C59 C 0.9458(5) 0.5965(6) 1.0110(4) 0.077(3) Uani 1 1 d . . . . .
H59 H 0.953095 0.549596 1.020428 0.092 Uiso 1 1 calc R U . . .
C60 C 0.9966(5) 0.6462(7) 1.0310(4) 0.094(4) Uani 1 1 d . . . . .
H60 H 1.038077 0.632463 1.053158 0.113 Uiso 1 1 calc R U . . .
C61 C 0.9859(6) 0.7164(7) 1.0182(5) 0.096(4) Uani 1 1 d . . . . .
H61 H 1.020127 0.749564 1.032132 0.115 Uiso 1 1 calc R U . . .
C62 C 0.9269(5) 0.7373(5) 0.9861(4) 0.081(3) Uani 1 1 d . . . . .
H62 H 0.921297 0.784760 0.977828 0.097 Uiso 1 1 calc R U . . .
C63 C 0.8731(4) 0.6892(5) 0.9646(4) 0.059(2) Uani 1 1 d . . . . .
C64 C 0.8107(5) 0.7115(5) 0.9315(4) 0.063(3) Uani 1 1 d . . . . .
H64 H 0.802037 0.758923 0.924557 0.076 Uiso 1 1 calc R U . . .
C65 C 0.7638(4) 0.6616(5) 0.9100(3) 0.051(2) Uani 1 1 d . . . . .
C66 C 0.6770(4) 0.6013(5) 0.8644(3) 0.053(2) Uani 1 1 d . . . . .
H66 H 0.635407 0.591060 0.841185 0.064 Uiso 1 1 calc R U . . .
C67 C 0.6074(4) 0.7261(4) 0.8092(4) 0.047(2) Uani 1 1 d . . . . .
C68 C 0.5305(4) 0.7252(4) 0.8191(4) 0.050(2) Uani 1 1 d . . . . .
C69 C 0.4784(4) 0.7255(4) 0.7750(4) 0.051(2) Uani 1 1 d . . . . .
C70 C 0.4976(4) 0.7256(4) 0.7224(4) 0.052(2) Uani 1 1 d . . . . .
C71 C 0.5747(4) 0.7259(4) 0.7152(3) 0.043(2) Uani 1 1 d . . . . .
C72 C 0.6292(4) 0.7249(4) 0.7579(4) 0.044(2) Uani 1 1 d . . . . .
C73 C 0.5083(5) 0.7247(5) 0.8752(4) 0.076(3) Uani 1 1 d . . . . .
H73A H 0.461939 0.699340 0.875433 0.092 Uiso 1 1 calc R U . . .
H73B H 0.545641 0.699075 0.897548 0.092 Uiso 1 1 calc R U . . .
C74 C 0.4991(5) 0.7964(5) 0.8994(4) 0.099(4) Uani 1 1 d . . . . .
H74A H 0.464249 0.823401 0.876679 0.149 Uiso 1 1 calc R U . . .
H74B H 0.546040 0.820122 0.903221 0.149 Uiso 1 1 calc R U . . .
H74C H 0.480984 0.791220 0.933573 0.149 Uiso 1 1 calc R U . . .
C75 C 0.7101(4) 0.7225(4) 0.7499(4) 0.060(3) Uani 1 1 d . . . . .
H75A H 0.716324 0.696534 0.717694 0.072 Uiso 1 1 calc R U . . .
H75B H 0.736246 0.697267 0.779294 0.072 Uiso 1 1 calc R U . . .
C76 C 0.3121(5) 0.4199(6) 0.8701(5) 0.088(4) Uani 1 1 d . . . . .
C77 C 0.7450(4) 0.7946(5) 0.7460(4) 0.079(3) Uani 1 1 d . . . . .
H77A H 0.722067 0.818686 0.715350 0.118 Uiso 1 1 calc R U . . .
H77B H 0.797144 0.789522 0.742803 0.118 Uiso 1 1 calc R U . . .
H77C H 0.737980 0.821258 0.777292 0.118 Uiso 1 1 calc R U . . .
C78 C 0.4402(4) 0.7250(5) 0.6757(4) 0.068(3) Uani 1 1 d . . . . .
H78A H 0.398094 0.697524 0.684782 0.081 Uiso 1 1 calc R U . . .
H78B H 0.460701 0.701546 0.646405 0.081 Uiso 1 1 calc R U . . .
C79 C 0.4126(5) 0.7975(5) 0.6572(4) 0.088(3) Uani 1 1 d . . . . .
H79A H 0.375115 0.792530 0.627914 0.133 Uiso 1 1 calc R U . . .
H79B H 0.453279 0.824350 0.646123 0.133 Uiso 1 1 calc R U . . .
H79C H 0.392111 0.821315 0.685827 0.133 Uiso 1 1 calc R U . . .
C80 C 0.6652(4) 0.7327(4) 0.8565(4) 0.059(2) Uani 1 1 d . . . . .
H80A H 0.703777 0.764385 0.847103 0.071 Uiso 1 1 calc R U . . .
H80B H 0.642015 0.754161 0.885506 0.071 Uiso 1 1 calc R U . . .
C81 C 0.3963(4) 0.7321(5) 0.7842(4) 0.071(3) Uani 1 1 d . . . . .
H81A H 0.391759 0.763466 0.813886 0.086 Uiso 1 1 calc R U . . .
H81B H 0.369582 0.752906 0.753031 0.086 Uiso 1 1 calc R U . . .
C82 C 0.5980(4) 0.7304(4) 0.6595(3) 0.049(2) Uani 1 1 d . . . . .
H82A H 0.561026 0.757077 0.637703 0.059 Uiso 1 1 calc R U . . .
H82B H 0.644457 0.755903 0.660642 0.059 Uiso 1 1 calc R U . . .
C83 C 0.6861(5) 0.3416(5) 0.8751(4) 0.068(3) Uani 1 1 d . . . . .
C84 C 0.6839(5) 0.4124(4) 0.6051(4) 0.056(2) Uani 1 1 d . . . . .
C85 C 0.8072(5) 0.4176(5) 0.8792(4) 0.060(3) Uani 1 1 d . . . . .
C86 C 0.5897(4) 0.3416(5) 0.6555(4) 0.060(3) Uani 1 1 d . . . . .
C87 C 0.5378(4) 0.4170(4) 0.5689(4) 0.057(3) Uani 1 1 d . . . . .
C88 C 0.3859(6) 0.3420(7) 0.8072(5) 0.090(4) Uani 1 1 d . . . . .
C89 C 0.2714(5) 0.4114(5) 0.7659(4) 0.073(3) Uani 1 1 d . . . . .
C104 C 0.7243(5) 0.4279(5) 0.9567(5) 0.068(3) Uani 1 1 d . . . . .
C90 C 1.0947(9) 0.5274(9) 0.6811(7) 0.246(8) Uani 1 1 d D U . . .
H90A H 1.083050 0.576172 0.685355 0.369 Uiso 1 1 calc R U . . .
H90B H 1.102178 0.518447 0.644674 0.369 Uiso 1 1 calc R U . . .
H90C H 1.139040 0.515992 0.703276 0.369 Uiso 1 1 calc R U . . .
C92 C 1.0315(6) 0.4671(6) 0.7488(4) 0.206(5) Uani 1 1 d DG U . . .
H92 H 1.070244 0.479330 0.773964 0.248 Uiso 1 1 calc R U . . .
C91 C 1.0347(5) 0.4852(6) 0.6959(5) 0.200(5) Uani 1 1 d DG U . . .
C96 C 0.9768(7) 0.4670(6) 0.6583(4) 0.199(5) Uani 1 1 d DG U . . .
H96 H 0.978960 0.479059 0.622849 0.239 Uiso 1 1 calc R U . . .
C95 C 0.9158(5) 0.4307(6) 0.6736(5) 0.208(5) Uani 1 1 d DG U . . .
H95 H 0.877090 0.418551 0.648413 0.249 Uiso 1 1 calc R U . . .
C94 C 0.9126(6) 0.4127(5) 0.7265(6) 0.189(5) Uani 1 1 d DG U . . .
H94 H 0.871796 0.388432 0.736752 0.227 Uiso 1 1 calc R U . . .
C93 C 0.9705(7) 0.4309(6) 0.7641(4) 0.212(5) Uani 1 1 d DG U . . .
H93 H 0.968372 0.418821 0.799528 0.254 Uiso 1 1 calc R U . . .
C97 C 1.023(2) 0.3722(16) 0.4628(13) 0.327(13) Uani 0.5 1 d D U P B -1
H97A H 0.988240 0.345723 0.481335 0.490 Uiso 0.5 1 calc R U P B -1
H97B H 1.071251 0.351824 0.469243 0.490 Uiso 0.5 1 calc R U P B -1
H97C H 1.007414 0.371541 0.425478 0.490 Uiso 0.5 1 calc R U P B -1
C102 C 0.9635(18) 0.5472(17) 0.5146(14) 0.291(8) Uani 0.5 1 d DG U P B -1
H102 H 0.920726 0.568727 0.524303 0.350 Uiso 0.5 1 calc R U P B -1
C103 C 0.9609(11) 0.4782(17) 0.4966(14) 0.290(9) Uani 0.5 1 d DG U P B -1
H103 H 0.916384 0.453536 0.494230 0.348 Uiso 0.5 1 calc R U P B -1
C98 C 1.0248(13) 0.4460(15) 0.4822(11) 0.294(8) Uani 0.5 1 d DG U P B -1
C99 C 1.0914(11) 0.483(2) 0.4857(11) 0.289(8) Uani 0.5 1 d DG U P B -1
H99 H 1.134162 0.461376 0.476084 0.347 Uiso 0.5 1 calc R U P B -1
C100 C 1.0940(17) 0.552(2) 0.5038(12) 0.292(9) Uani 0.5 1 d DG U P B -1
H100 H 1.138505 0.576567 0.506157 0.350 Uiso 0.5 1 calc R U P B -1
C101 C 1.030(2) 0.5841(15) 0.5182(13) 0.289(9) Uani 0.5 1 d DG U P B -1
H101 H 1.031787 0.630244 0.530267 0.346 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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Re Re -1.0185 7.2310 '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
C85 Re1 C104 86.3(4) . . ?
C85 Re1 C83 87.1(4) . . ?
C104 Re1 C83 89.3(4) . . ?
C85 Re1 N1 97.1(3) . . ?
C104 Re1 N1 91.5(3) . . ?
C83 Re1 N1 175.8(3) . . ?
C85 Re1 N8 89.1(3) . . ?
C104 Re1 N8 171.3(3) . . ?
C83 Re1 N8 97.9(3) . . ?
N1 Re1 N8 81.7(3) . . ?
C85 Re1 N9 178.0(3) . . ?
C104 Re1 N9 95.4(3) . . ?
C83 Re1 N9 92.0(3) . . ?
N1 Re1 N9 83.8(2) . . ?
N8 Re1 N9 89.2(2) . . ?
C88 Re2 C89 86.5(4) . . ?
C88 Re2 C76 88.1(5) . . ?
C89 Re2 C76 89.0(4) . . ?
C88 Re2 N3 174.9(3) . . ?
C89 Re2 N3 97.4(3) . . ?
C76 Re2 N3 95.2(4) . . ?
C88 Re2 N11 94.4(4) . . ?
C89 Re2 N11 88.7(3) . . ?
C76 Re2 N11 176.5(3) . . ?
N3 Re2 N11 82.5(3) . . ?
C88 Re2 N10 92.8(4) . . ?
C89 Re2 N10 178.5(4) . . ?
C76 Re2 N10 92.3(3) . . ?
N3 Re2 N10 83.2(3) . . ?
N11 Re2 N10 90.0(3) . . ?
C86 Re3 C87 91.1(4) . . ?
C86 Re3 C84 86.4(4) . . ?
C87 Re3 C84 91.0(4) . . ?
C86 Re3 N5 175.4(3) . . ?
C87 Re3 N5 93.1(3) . . ?
C84 Re3 N5 95.2(3) . . ?
C86 Re3 N7 92.0(3) . . ?
C87 Re3 N7 176.8(3) . . ?
C84 Re3 N7 89.5(3) . . ?
N5 Re3 N7 83.7(3) . . ?
C86 Re3 N12 92.6(3) . . ?
C87 Re3 N12 91.0(3) . . ?
C84 Re3 N12 177.8(3) . . ?
N5 Re3 N12 85.6(2) . . ?
N7 Re3 N12 88.5(2) . . ?
C66 N1 C56 104.1(7) . . ?
C66 N1 Re1 126.8(6) . . ?
C56 N1 Re1 129.1(5) . . ?
C66 N2 C65 106.9(7) . . ?
C66 N2 C80 127.7(7) . . ?
C65 N2 C80 125.3(7) . . ?
C55 N3 C45 103.8(8) . . ?
C55 N3 Re2 125.8(6) . . ?
C45 N3 Re2 130.4(6) . . ?
C55 N4 C54 106.6(8) . . ?
C55 N4 C81 131.4(7) . . ?
C54 N4 C81 122.0(8) . . ?
C44 N5 C34 104.5(7) . . ?
C44 N5 Re3 124.6(6) . . ?
C34 N5 Re3 129.8(6) . . ?
C44 N6 C43 107.4(7) . . ?
C44 N6 C82 129.2(7) . . ?
C43 N6 C82 123.4(7) . . ?
C11 N7 C10 101.4(7) . . ?
C11 N7 Re3 128.4(5) . . ?
C10 N7 Re3 130.1(6) . . ?
C11 N8 C1 102.3(7) . . ?
C11 N8 Re1 130.5(6) . . ?
C1 N8 Re1 127.0(6) . . ?
C22 N9 C12 104.9(7) . . ?
C22 N9 Re1 126.5(6) . . ?
C12 N9 Re1 128.4(6) . . ?
C22 N10 C21 103.2(7) . . ?
C22 N10 Re2 126.9(7) . . ?
C21 N10 Re2 129.8(6) . . ?
C33 N11 C23 101.9(7) . . ?
C33 N11 Re2 130.3(6) . . ?
C23 N11 Re2 127.8(5) . . ?
C33 N12 C32 102.9(7) . . ?
C33 N12 Re3 126.4(6) . . ?
C32 N12 Re3 130.6(6) . . ?
C2 C1 C10 121.3(8) . . ?
C2 C1 N8 131.1(9) . . ?
C10 C1 N8 107.6(7) . . ?
C1 C2 C3 118.4(9) . . ?
C1 C2 H2 120.8 . . ?
C3 C2 H2 120.8 . . ?
C2 C3 C8 121.8(8) . . ?
C2 C3 C4 120.9(9) . . ?
C8 C3 C4 117.3(9) . . ?
C5 C4 C3 120.4(10) . . ?
C5 C4 H4 119.8 . . ?
C3 C4 H4 119.8 . . ?
C4 C5 C6 122.5(10) . . ?
C4 C5 H5 118.8 . . ?
C6 C5 H5 118.8 . . ?
C7 C6 C5 120.4(10) . . ?
C7 C6 H6 119.8 . . ?
C5 C6 H6 119.8 . . ?
C6 C7 C8 119.3(10) . . ?
C6 C7 H7 120.4 . . ?
C8 C7 H7 120.4 . . ?
C3 C8 C7 120.2(8) . . ?
C3 C8 C9 119.1(8) . . ?
C7 C8 C9 120.7(9) . . ?
C10 C9 C8 117.2(9) . . ?
C10 C9 H9 121.4 . . ?
C8 C9 H9 121.4 . . ?
C9 C10 C1 122.1(8) . . ?
C9 C10 N7 128.3(9) . . ?
C1 C10 N7 109.4(7) . . ?
N8 C11 N7 119.3(7) . . ?
N8 C11 H11 120.4 . . ?
N7 C11 H11 120.4 . . ?
C13 C12 N9 131.0(8) . . ?
C13 C12 C21 123.4(9) . . ?
N9 C12 C21 105.5(9) . . ?
C12 C13 C14 117.9(9) . . ?
C12 C13 H13 121.1 . . ?
C14 C13 H13 121.1 . . ?
C13 C14 C15 121.3(10) . . ?
C13 C14 C19 120.5(10) . . ?
C15 C14 C19 118.1(10) . . ?
C16 C15 C14 122.0(11) . . ?
C16 C15 H15 119.0 . . ?
C14 C15 H15 119.0 . . ?
C15 C16 C17 121.1(12) . . ?
C15 C16 H16 119.4 . . ?
C17 C16 H16 119.4 . . ?
C18 C17 C16 119.1(12) . . ?
C18 C17 H17 120.5 . . ?
C16 C17 H17 120.5 . . ?
C17 C18 C19 122.3(12) . . ?
C17 C18 H18 118.8 . . ?
C19 C18 H18 118.8 . . ?
C20 C19 C18 123.1(11) . . ?
C20 C19 C14 119.6(10) . . ?
C18 C19 C14 117.3(11) . . ?
C19 C20 C21 120.2(10) . . ?
C19 C20 H20 119.9 . . ?
C21 C20 H20 119.9 . . ?
N10 C21 C20 132.0(9) . . ?
N10 C21 C12 109.7(9) . . ?
C20 C21 C12 118.2(10) . . ?
N9 C22 N10 116.6(9) . . ?
N9 C22 H22 121.7 . . ?
N10 C22 H22 121.7 . . ?
C24 C23 N11 131.6(8) . . ?
C24 C23 C32 119.8(9) . . ?
N11 C23 C32 108.6(7) . . ?
C23 C24 C25 119.6(9) . . ?
C23 C24 H24 120.2 . . ?
C25 C24 H24 120.2 . . ?
C24 C25 C30 119.8(8) . . ?
C24 C25 C26 122.3(9) . . ?
C30 C25 C26 118.0(9) . . ?
C27 C26 C25 122.5(10) . . ?
C27 C26 H26 118.8 . . ?
C25 C26 H26 118.8 . . ?
C26 C27 C28 119.0(10) . . ?
C26 C27 H27 120.5 . . ?
C28 C27 H27 120.5 . . ?
C29 C28 C27 120.1(10) . . ?
C29 C28 H28 120.0 . . ?
C27 C28 H28 120.0 . . ?
C28 C29 C30 122.3(10) . . ?
C28 C29 H29 118.8 . . ?
C30 C29 H29 118.8 . . ?
C29 C30 C31 120.9(9) . . ?
C29 C30 C25 118.0(8) . . ?
C31 C30 C25 121.0(9) . . ?
C32 C31 C30 118.5(8) . . ?
C32 C31 H31 120.8 . . ?
C30 C31 H31 120.8 . . ?
C31 C32 N12 131.4(8) . . ?
C31 C32 C23 121.3(8) . . ?
N12 C32 C23 107.3(8) . . ?
N11 C33 N12 119.2(8) . . ?
N11 C33 H33 120.4 . . ?
N12 C33 H33 120.4 . . ?
C35 C34 N5 130.7(8) . . ?
C35 C34 C43 120.0(8) . . ?
N5 C34 C43 109.2(8) . . ?
C34 C35 C36 118.9(8) . . ?
C34 C35 H35 120.6 . . ?
C36 C35 H35 120.6 . . ?
C35 C36 C37 121.1(9) . . ?
C35 C36 C41 120.0(8) . . ?
C37 C36 C41 118.9(8) . . ?
C38 C37 C36 120.3(10) . . ?
C38 C37 H37 119.9 . . ?
C36 C37 H37 119.9 . . ?
C37 C38 C39 121.0(10) . . ?
C37 C38 H38 119.5 . . ?
C39 C38 H38 119.5 . . ?
C40 C39 C38 121.1(10) . . ?
C40 C39 H39 119.4 . . ?
C38 C39 H39 119.4 . . ?
C39 C40 C41 121.5(10) . . ?
C39 C40 H40 119.2 . . ?
C41 C40 H40 119.2 . . ?
C42 C41 C40 122.7(9) . . ?
C42 C41 C36 120.1(8) . . ?
C40 C41 C36 117.2(9) . . ?
C43 C42 C41 118.4(8) . . ?
C43 C42 H42 120.8 . . ?
C41 C42 H42 120.8 . . ?
C42 C43 N6 132.4(8) . . ?
C42 C43 C34 122.4(8) . . ?
N6 C43 C34 105.1(7) . . ?
N5 C44 N6 113.8(8) . . ?
N5 C44 H44 123.1 . . ?
N6 C44 H44 123.1 . . ?
C54 C45 C46 116.5(11) . . ?
C54 C45 C46A 130.2(12) . . ?
C54 C45 N3 109.1(7) . . ?
C46 C45 N3 134.1(12) . . ?
C46A C45 N3 120.6(13) . . ?
C45 C46 C47A 118.9(12) . . ?
C45 C46 H46 120.5 . . ?
C47A C46 H46 120.5 . . ?
C45 C46A C47B 112.7(14) . . ?
C45 C46A H46A 123.7 . . ?
C47B C46A H46A 123.7 . . ?
C46 C47A C52A 122.4(11) . . ?
C46 C47A C48A 120.5(14) . . ?
C52A C47A C48A 117.0(12) . . ?
C46A C47B C48B 120.6(15) . . ?
C46A C47B C52B 120.2(12) . . ?
C48B C47B C52B 119.3(14) . . ?
C49A C48A C47A 121.1(15) . . ?
C49A C48A H48A 119.4 . . ?
C47A C48A H48A 119.4 . . ?
C49B C48B C47B 120.0(17) . . ?
C49B C48B H48B 120.0 . . ?
C47B C48B H48B 120.0 . . ?
C48A C49A C50A 120.1(14) . . ?
C48A C49A H49A 120.0 . . ?
C50A C49A H49A 120.0 . . ?
C48B C49B C50B 120.0(16) . . ?
C48B C49B H49B 120.0 . . ?
C50B C49B H49B 120.0 . . ?
C51A C50A C49A 120.1(14) . . ?
C51A C50A H50A 119.9 . . ?
C49A C50A H50A 119.9 . . ?
C51B C50B C49B 120.1(17) . . ?
C51B C50B H50B 119.9 . . ?
C49B C50B H50B 119.9 . . ?
C50A C51A C52A 122.4(15) . . ?
C50A C51A H51A 118.8 . . ?
C52A C51A H51A 118.8 . . ?
C50B C51B C52B 122.8(17) . . ?
C50B C51B H51B 118.6 . . ?
C52B C51B H51B 118.6 . . ?
C53 C52A C51A 121.1(14) . . ?
C53 C52A C47A 119.5(11) . . ?
C51A C52A C47A 119.3(12) . . ?
C53A C52B C51B 120.7(16) . . ?
C53A C52B C47B 121.6(13) . . ?
C51B C52B C47B 117.1(14) . . ?
C54 C53 C52A 114.3(12) . . ?
C54 C53 H53 122.8 . . ?
C52A C53 H53 122.8 . . ?
C54 C53A C52B 120.5(16) . . ?
C54 C53A H53A 119.7 . . ?
C52B C53A H53A 119.7 . . ?
C53A C54 C45 114.8(12) . . ?
C53 C54 C45 128.0(11) . . ?
C53A C54 N4 139.2(14) . . ?
C53 C54 N4 126.1(12) . . ?
C45 C54 N4 105.9(8) . . ?
N3 C55 N4 114.6(8) . . ?
N3 C55 H55 122.7 . . ?
N4 C55 H55 122.7 . . ?
C57 C56 N1 130.6(8) . . ?
C57 C56 C65 120.0(8) . . ?
N1 C56 C65 109.3(7) . . ?
C56 C57 C58 119.5(8) . . ?
C56 C57 H57 120.2 . . ?
C58 C57 H57 120.2 . . ?
C57 C58 C59 123.0(9) . . ?
C57 C58 C63 120.1(8) . . ?
C59 C58 C63 116.8(8) . . ?
C60 C59 C58 121.3(10) . . ?
C60 C59 H59 119.3 . . ?
C58 C59 H59 119.3 . . ?
C59 C60 C61 120.1(10) . . ?
C59 C60 H60 119.9 . . ?
C61 C60 H60 119.9 . . ?
C62 C61 C60 121.0(10) . . ?
C62 C61 H61 119.5 . . ?
C60 C61 H61 119.5 . . ?
C61 C62 C63 121.5(10) . . ?
C61 C62 H62 119.3 . . ?
C63 C62 H62 119.3 . . ?
C64 C63 C62 121.3(9) . . ?
C64 C63 C58 119.5(8) . . ?
C62 C63 C58 119.2(9) . . ?
C65 C64 C63 117.7(8) . . ?
C65 C64 H64 121.1 . . ?
C63 C64 H64 121.1 . . ?
C64 C65 N2 131.1(8) . . ?
C64 C65 C56 123.1(8) . . ?
N2 C65 C56 105.9(7) . . ?
N2 C66 N1 113.7(7) . . ?
N2 C66 H66 123.1 . . ?
N1 C66 H66 123.1 . . ?
C72 C67 C68 121.9(8) . . ?
C72 C67 C80 120.1(7) . . ?
C68 C67 C80 118.0(8) . . ?
C69 C68 C67 117.0(8) . . ?
C69 C68 C73 122.1(8) . . ?
C67 C68 C73 120.8(8) . . ?
C68 C69 C70 123.2(8) . . ?
C68 C69 C81 118.2(8) . . ?
C70 C69 C81 118.5(8) . . ?
C69 C70 C71 117.2(8) . . ?
C69 C70 C78 122.0(8) . . ?
C71 C70 C78 120.8(8) . . ?
C72 C71 C70 121.9(8) . . ?
C72 C71 C82 119.0(7) . . ?
C70 C71 C82 119.1(8) . . ?
C71 C72 C67 118.7(7) . . ?
C71 C72 C75 121.7(8) . . ?
C67 C72 C75 119.6(8) . . ?
C74 C73 C68 115.1(8) . . ?
C74 C73 H73A 108.5 . . ?
C68 C73 H73A 108.5 . . ?
C74 C73 H73B 108.5 . . ?
C68 C73 H73B 108.5 . . ?
H73A C73 H73B 107.5 . . ?
C73 C74 H74A 109.5 . . ?
C73 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
C73 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C72 C75 C77 113.6(6) . . ?
C72 C75 H75A 108.8 . . ?
C77 C75 H75A 108.8 . . ?
C72 C75 H75B 108.8 . . ?
C77 C75 H75B 108.8 . . ?
H75A C75 H75B 107.7 . . ?
O6 C76 Re2 175.8(10) . . ?
C75 C77 H77A 109.5 . . ?
C75 C77 H77B 109.5 . . ?
H77A C77 H77B 109.5 . . ?
C75 C77 H77C 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C70 C78 C79 114.6(8) . . ?
C70 C78 H78A 108.6 . . ?
C79 C78 H78A 108.6 . . ?
C70 C78 H78B 108.6 . . ?
C79 C78 H78B 108.6 . . ?
H78A C78 H78B 107.6 . . ?
C78 C79 H79A 109.5 . . ?
C78 C79 H79B 109.5 . . ?
H79A C79 H79B 109.5 . . ?
C78 C79 H79C 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
N2 C80 C67 115.6(7) . . ?
N2 C80 H80A 108.4 . . ?
C67 C80 H80A 108.4 . . ?
N2 C80 H80B 108.4 . . ?
C67 C80 H80B 108.4 . . ?
H80A C80 H80B 107.4 . . ?
N4 C81 C69 113.1(7) . . ?
N4 C81 H81A 109.0 . . ?
C69 C81 H81A 109.0 . . ?
N4 C81 H81B 109.0 . . ?
C69 C81 H81B 109.0 . . ?
H81A C81 H81B 107.8 . . ?
N6 C82 C71 114.2(6) . . ?
N6 C82 H82A 108.7 . . ?
C71 C82 H82A 108.7 . . ?
N6 C82 H82B 108.7 . . ?
C71 C82 H82B 108.7 . . ?
H82A C82 H82B 107.6 . . ?
O7 C83 Re1 177.6(10) . . ?
O1 C84 Re3 176.2(8) . . ?
O83 C85 Re1 176.7(8) . . ?
O2 C86 Re3 177.0(8) . . ?
O3 C87 Re3 177.7(9) . . ?
O4 C88 Re2 177.5(11) . . ?
O5 C89 Re2 174.6(9) . . ?
O9 C104 Re1 176.2(9) . . ?
C91 C90 H90A 109.5 . . ?
C91 C90 H90B 109.5 . . ?
H90A C90 H90B 109.5 . . ?
C91 C90 H90C 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
C91 C92 C93 120.0 . . ?
C91 C92 H92 120.0 . . ?
C93 C92 H92 120.0 . . ?
C92 C91 C96 120.0 . . ?
C92 C91 C90 119.7(7) . . ?
C96 C91 C90 120.1(7) . . ?
C95 C96 C91 120.0 . . ?
C95 C96 H96 120.0 . . ?
C91 C96 H96 120.0 . . ?
C94 C95 C96 120.0 . . ?
C94 C95 H95 120.0 . . ?
C96 C95 H95 120.0 . . ?
C93 C94 C95 120.0 . . ?
C93 C94 H94 120.0 . . ?
C95 C94 H94 120.0 . . ?
C94 C93 C92 120.0 . . ?
C94 C93 H93 120.0 . . ?
C92 C93 H93 120.0 . . ?
C98 C97 H97A 109.5 . . ?
C98 C97 H97B 109.5 . . ?
H97A C97 H97B 109.5 . . ?
C98 C97 H97C 109.5 . . ?
H97A C97 H97C 109.5 . . ?
H97B C97 H97C 109.5 . . ?
C103 C102 C101 120.0 . . ?
C103 C102 H102 120.0 . . ?
C101 C102 H102 120.0 . . ?
C98 C103 C102 120.0 . . ?
C98 C103 H103 120.0 . . ?
C102 C103 H103 120.0 . . ?
C103 C98 C99 120.0 . . ?
C103 C98 C97 120.5(8) . . ?
C99 C98 C97 119.5(8) . . ?
C100 C99 C98 120.0 . . ?
C100 C99 H99 120.0 . . ?
C98 C99 H99 120.0 . . ?
C101 C100 C99 120.0 . . ?
C101 C100 H100 120.0 . . ?
C99 C100 H100 120.0 . . ?
C100 C101 C102 120.0 . . ?
C100 C101 H101 120.0 . . ?
C102 C101 H101 120.0 . . ?
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
Re1 C85 1.892(9) . ?
Re1 C104 1.895(12) . ?
Re1 C83 1.915(10) . ?
Re1 N1 2.141(7) . ?
Re1 N8 2.193(7) . ?
Re1 N9 2.197(6) . ?
Re2 C88 1.880(13) . ?
Re2 C89 1.905(10) . ?
Re2 C76 1.910(11) . ?
Re2 N3 2.173(7) . ?
Re2 N11 2.189(7) . ?
Re2 N10 2.201(7) . ?
Re3 C86 1.896(10) . ?
Re3 C87 1.903(10) . ?
Re3 C84 1.906(9) . ?
Re3 N5 2.171(6) . ?
Re3 N7 2.193(7) . ?
Re3 N12 2.208(7) . ?
O1 C84 1.159(9) . ?
O2 C86 1.153(9) . ?
O3 C87 1.145(9) . ?
O4 C88 1.160(11) . ?
O5 C89 1.139(9) . ?
O6 C76 1.151(11) . ?
O7 C83 1.138(9) . ?
O9 C104 1.164(11) . ?
O83 C85 1.159(9) . ?
N1 C66 1.346(9) . ?
N1 C56 1.391(9) . ?
N2 C66 1.340(9) . ?
N2 C65 1.379(9) . ?
N2 C80 1.464(9) . ?
N3 C55 1.320(10) . ?
N3 C45 1.416(10) . ?
N4 C55 1.335(10) . ?
N4 C54 1.393(9) . ?
N4 C81 1.467(10) . ?
N5 C44 1.329(10) . ?
N5 C34 1.401(10) . ?
N6 C44 1.334(9) . ?
N6 C43 1.392(9) . ?
N6 C82 1.443(9) . ?
N7 C11 1.326(9) . ?
N7 C10 1.403(9) . ?
N8 C11 1.326(9) . ?
N8 C1 1.407(9) . ?
N9 C22 1.333(9) . ?
N9 C12 1.420(11) . ?
N10 C22 1.341(9) . ?
N10 C21 1.396(11) . ?
N11 C33 1.327(9) . ?
N11 C23 1.405(10) . ?
N12 C33 1.330(9) . ?
N12 C32 1.399(9) . ?
C1 C2 1.366(10) . ?
C1 C10 1.398(11) . ?
C2 C3 1.399(11) . ?
C2 H2 0.9300 . ?
C3 C8 1.408(11) . ?
C3 C4 1.434(10) . ?
C4 C5 1.337(12) . ?
C4 H4 0.9300 . ?
C5 C6 1.370(13) . ?
C5 H5 0.9300 . ?
C6 C7 1.369(11) . ?
C6 H6 0.9300 . ?
C7 C8 1.421(11) . ?
C7 H7 0.9300 . ?
C8 C9 1.440(10) . ?
C9 C10 1.387(10) . ?
C9 H9 0.9300 . ?
C11 H11 0.9300 . ?
C12 C13 1.376(12) . ?
C12 C21 1.423(11) . ?
C13 C14 1.393(12) . ?
C13 H13 0.9300 . ?
C14 C15 1.394(13) . ?
C14 C19 1.452(12) . ?
C15 C16 1.341(13) . ?
C15 H15 0.9300 . ?
C16 C17 1.405(14) . ?
C16 H16 0.9300 . ?
C17 C18 1.356(14) . ?
C17 H17 0.9300 . ?
C18 C19 1.412(13) . ?
C18 H18 0.9300 . ?
C19 C20 1.389(13) . ?
C20 C21 1.402(12) . ?
C20 H20 0.9300 . ?
C22 H22 0.9300 . ?
C23 C24 1.381(10) . ?
C23 C32 1.427(11) . ?
C24 C25 1.399(11) . ?
C24 H24 0.9300 . ?
C25 C30 1.410(12) . ?
C25 C26 1.423(11) . ?
C26 C27 1.336(12) . ?
C26 H26 0.9300 . ?
C27 C28 1.392(13) . ?
C27 H27 0.9300 . ?
C28 C29 1.368(12) . ?
C28 H28 0.9300 . ?
C29 C30 1.381(11) . ?
C29 H29 0.9300 . ?
C30 C31 1.398(11) . ?
C31 C32 1.372(11) . ?
C31 H31 0.9300 . ?
C33 H33 0.9300 . ?
C34 C35 1.383(10) . ?
C34 C43 1.406(10) . ?
C35 C36 1.410(11) . ?
C35 H35 0.9300 . ?
C36 C37 1.430(12) . ?
C36 C41 1.433(11) . ?
C37 C38 1.337(12) . ?
C37 H37 0.9300 . ?
C38 C39 1.392(13) . ?
C38 H38 0.9300 . ?
C39 C40 1.339(12) . ?
C39 H39 0.9300 . ?
C40 C41 1.417(11) . ?
C40 H40 0.9300 . ?
C41 C42 1.395(11) . ?
C42 C43 1.377(10) . ?
C42 H42 0.9300 . ?
C44 H44 0.9300 . ?
C45 C54 1.389(12) . ?
C45 C46 1.394(13) . ?
C45 C46A 1.398(16) . ?
C46 C47A 1.398(15) . ?
C46 H46 0.9300 . ?
C46A C47B 1.411(17) . ?
C46A H46A 0.9300 . ?
C47A C52A 1.427(16) . ?
C47A C48A 1.433(14) . ?
C47B C48B 1.421(16) . ?
C47B C52B 1.430(18) . ?
C48A C49A 1.382(17) . ?
C48A H48A 0.9300 . ?
C48B C49B 1.386(19) . ?
C48B H48B 0.9300 . ?
C49A C50A 1.413(19) . ?
C49A H49A 0.9300 . ?
C49B C50B 1.42(2) . ?
C49B H49B 0.9300 . ?
C50A C51A 1.326(16) . ?
C50A H50A 0.9300 . ?
C50B C51B 1.320(19) . ?
C50B H50B 0.9300 . ?
C51A C52A 1.420(14) . ?
C51A H51A 0.9300 . ?
C51B C52B 1.430(17) . ?
C51B H51B 0.9300 . ?
C52A C53 1.414(14) . ?
C52B C53A 1.400(16) . ?
C53 C54 1.387(14) . ?
C53 H53 0.9300 . ?
C53A C54 1.376(16) . ?
C53A H53A 0.9300 . ?
C55 H55 0.9300 . ?
C56 C57 1.362(10) . ?
C56 C65 1.410(10) . ?
C57 C58 1.382(10) . ?
C57 H57 0.9300 . ?
C58 C59 1.415(11) . ?
C58 C63 1.442(11) . ?
C59 C60 1.382(13) . ?
C59 H59 0.9300 . ?
C60 C61 1.385(13) . ?
C60 H60 0.9300 . ?
C61 C62 1.339(12) . ?
C61 H61 0.9300 . ?
C62 C63 1.408(11) . ?
C62 H62 0.9300 . ?
C63 C64 1.407(11) . ?
C64 C65 1.353(10) . ?
C64 H64 0.9300 . ?
C66 H66 0.9300 . ?
C67 C72 1.395(10) . ?
C67 C68 1.438(10) . ?
C67 C80 1.520(10) . ?
C68 C69 1.390(11) . ?
C68 C73 1.515(11) . ?
C69 C70 1.409(11) . ?
C69 C81 1.532(10) . ?
C70 C71 1.426(10) . ?
C70 C78 1.498(10) . ?
C71 C72 1.391(10) . ?
C71 C82 1.511(10) . ?
C72 C75 1.500(9) . ?
C73 C74 1.511(11) . ?
C73 H73A 0.9700 . ?
C73 H73B 0.9700 . ?
C74 H74A 0.9600 . ?
C74 H74B 0.9600 . ?
C74 H74C 0.9600 . ?
C75 C77 1.518(10) . ?
C75 H75A 0.9700 . ?
C75 H75B 0.9700 . ?
C77 H77A 0.9600 . ?
C77 H77B 0.9600 . ?
C77 H77C 0.9600 . ?
C78 C79 1.527(11) . ?
C78 H78A 0.9700 . ?
C78 H78B 0.9700 . ?
C79 H79A 0.9600 . ?
C79 H79B 0.9600 . ?
C79 H79C 0.9600 . ?
C80 H80A 0.9700 . ?
C80 H80B 0.9700 . ?
C81 H81A 0.9700 . ?
C81 H81B 0.9700 . ?
C82 H82A 0.9700 . ?
C82 H82B 0.9700 . ?
C90 C91 1.430(13) . ?
C90 H90A 0.9600 . ?
C90 H90B 0.9600 . ?
C90 H90C 0.9600 . ?
C92 C91 1.3900 . ?
C92 C93 1.3900 . ?
C92 H92 0.9300 . ?
C91 C96 1.3900 . ?
C96 C95 1.3900 . ?
C96 H96 0.9300 . ?
C95 C94 1.3900 . ?
C95 H95 0.9300 . ?
C94 C93 1.3900 . ?
C94 H94 0.9300 . ?
C93 H93 0.9300 . ?
C97 C98 1.487(17) . ?
C97 H97A 0.9600 . ?
C97 H97B 0.9600 . ?
C97 H97C 0.9600 . ?
C102 C103 1.3900 . ?
C102 C101 1.3900 . ?
C102 H102 0.9300 . ?
C103 C98 1.3900 . ?
C103 H103 0.9300 . ?
C98 C99 1.3900 . ?
C99 C100 1.3900 . ?
C99 H99 0.9300 . ?
C100 C101 1.3900 . ?
C100 H100 0.9300 . ?
C101 H101 0.9300 . ?
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
C11 N8 C1 C2 -175.8(8) . . . . ?
Re1 N8 C1 C2 0.4(12) . . . . ?
C11 N8 C1 C10 1.6(8) . . . . ?
Re1 N8 C1 C10 177.7(5) . . . . ?
C10 C1 C2 C3 0.8(12) . . . . ?
N8 C1 C2 C3 177.9(8) . . . . ?
C1 C2 C3 C8 -1.0(12) . . . . ?
C1 C2 C3 C4 179.3(7) . . . . ?
C2 C3 C4 C5 178.7(9) . . . . ?
C8 C3 C4 C5 -1.0(13) . . . . ?
C3 C4 C5 C6 1.0(16) . . . . ?
C4 C5 C6 C7 -0.6(17) . . . . ?
C5 C6 C7 C8 0.1(14) . . . . ?
C2 C3 C8 C7 -179.1(8) . . . . ?
C4 C3 C8 C7 0.6(12) . . . . ?
C2 C3 C8 C9 -1.1(12) . . . . ?
C4 C3 C8 C9 178.6(7) . . . . ?
C6 C7 C8 C3 -0.1(12) . . . . ?
C6 C7 C8 C9 -178.1(8) . . . . ?
C3 C8 C9 C10 3.3(11) . . . . ?
C7 C8 C9 C10 -178.6(7) . . . . ?
C8 C9 C10 C1 -3.6(11) . . . . ?
C8 C9 C10 N7 -178.2(7) . . . . ?
C2 C1 C10 C9 1.6(12) . . . . ?
N8 C1 C10 C9 -176.1(7) . . . . ?
C2 C1 C10 N7 177.1(7) . . . . ?
N8 C1 C10 N7 -0.6(8) . . . . ?
C11 N7 C10 C9 174.4(8) . . . . ?
Re3 N7 C10 C9 -2.1(12) . . . . ?
C11 N7 C10 C1 -0.7(8) . . . . ?
Re3 N7 C10 C1 -177.2(5) . . . . ?
C1 N8 C11 N7 -2.3(9) . . . . ?
Re1 N8 C11 N7 -178.3(5) . . . . ?
C10 N7 C11 N8 2.0(9) . . . . ?
Re3 N7 C11 N8 178.6(5) . . . . ?
C22 N9 C12 C13 176.4(9) . . . . ?
Re1 N9 C12 C13 -7.7(14) . . . . ?
C22 N9 C12 C21 -1.6(9) . . . . ?
Re1 N9 C12 C21 174.3(5) . . . . ?
N9 C12 C13 C14 177.6(9) . . . . ?
C21 C12 C13 C14 -4.6(14) . . . . ?
C12 C13 C14 C15 -175.7(9) . . . . ?
C12 C13 C14 C19 3.6(13) . . . . ?
C13 C14 C15 C16 178.9(10) . . . . ?
C19 C14 C15 C16 -0.4(15) . . . . ?
C14 C15 C16 C17 -0.7(18) . . . . ?
C15 C16 C17 C18 0.4(19) . . . . ?
C16 C17 C18 C19 1.1(18) . . . . ?
C17 C18 C19 C20 -179.7(11) . . . . ?
C17 C18 C19 C14 -2.1(15) . . . . ?
C13 C14 C19 C20 0.1(14) . . . . ?
C15 C14 C19 C20 179.4(9) . . . . ?
C13 C14 C19 C18 -177.5(9) . . . . ?
C15 C14 C19 C18 1.8(13) . . . . ?
C18 C19 C20 C21 174.5(9) . . . . ?
C14 C19 C20 C21 -3.0(14) . . . . ?
C22 N10 C21 C20 -178.5(9) . . . . ?
Re2 N10 C21 C20 -2.1(15) . . . . ?
C22 N10 C21 C12 1.0(9) . . . . ?
Re2 N10 C21 C12 177.5(5) . . . . ?
C19 C20 C21 N10 -178.3(9) . . . . ?
C19 C20 C21 C12 2.1(13) . . . . ?
C13 C12 C21 N10 -177.9(8) . . . . ?
N9 C12 C21 N10 0.4(10) . . . . ?
C13 C12 C21 C20 1.8(14) . . . . ?
N9 C12 C21 C20 -180.0(7) . . . . ?
C12 N9 C22 N10 2.6(10) . . . . ?
Re1 N9 C22 N10 -173.4(5) . . . . ?
C21 N10 C22 N9 -2.3(10) . . . . ?
Re2 N10 C22 N9 -178.9(5) . . . . ?
C33 N11 C23 C24 178.4(9) . . . . ?
Re2 N11 C23 C24 -1.9(14) . . . . ?
C33 N11 C23 C32 -0.5(9) . . . . ?
Re2 N11 C23 C32 179.3(5) . . . . ?
N11 C23 C24 C25 179.1(9) . . . . ?
C32 C23 C24 C25 -2.1(13) . . . . ?
C23 C24 C25 C30 2.8(14) . . . . ?
C23 C24 C25 C26 -176.0(8) . . . . ?
C24 C25 C26 C27 178.5(11) . . . . ?
C30 C25 C26 C27 -0.4(16) . . . . ?
C25 C26 C27 C28 2.5(19) . . . . ?
C26 C27 C28 C29 -3.6(19) . . . . ?
C27 C28 C29 C30 2.5(18) . . . . ?
C28 C29 C30 C31 -178.0(10) . . . . ?
C28 C29 C30 C25 -0.3(16) . . . . ?
C24 C25 C30 C29 -179.6(9) . . . . ?
C26 C25 C30 C29 -0.8(14) . . . . ?
C24 C25 C30 C31 -2.0(14) . . . . ?
C26 C25 C30 C31 176.9(9) . . . . ?
C29 C30 C31 C32 178.0(9) . . . . ?
C25 C30 C31 C32 0.5(13) . . . . ?
C30 C31 C32 N12 -178.5(8) . . . . ?
C30 C31 C32 C23 0.3(13) . . . . ?
C33 N12 C32 C31 -178.5(9) . . . . ?
Re3 N12 C32 C31 -1.9(14) . . . . ?
C33 N12 C32 C23 2.6(9) . . . . ?
Re3 N12 C32 C23 179.2(5) . . . . ?
C24 C23 C32 C31 0.6(13) . . . . ?
N11 C23 C32 C31 179.6(7) . . . . ?
C24 C23 C32 N12 179.6(7) . . . . ?
N11 C23 C32 N12 -1.4(9) . . . . ?
C23 N11 C33 N12 2.5(10) . . . . ?
Re2 N11 C33 N12 -177.3(6) . . . . ?
C32 N12 C33 N11 -3.3(10) . . . . ?
Re3 N12 C33 N11 179.9(5) . . . . ?
C44 N5 C34 C35 177.9(8) . . . . ?
Re3 N5 C34 C35 9.7(12) . . . . ?
C44 N5 C34 C43 0.9(8) . . . . ?
Re3 N5 C34 C43 -167.3(5) . . . . ?
N5 C34 C35 C36 -173.7(7) . . . . ?
C43 C34 C35 C36 3.0(11) . . . . ?
C34 C35 C36 C37 176.7(8) . . . . ?
C34 C35 C36 C41 -2.1(12) . . . . ?
C35 C36 C37 C38 -177.2(9) . . . . ?
C41 C36 C37 C38 1.7(15) . . . . ?
C36 C37 C38 C39 -0.5(17) . . . . ?
C37 C38 C39 C40 -0.6(18) . . . . ?
C38 C39 C40 C41 0.5(17) . . . . ?
C39 C40 C41 C42 178.4(9) . . . . ?
C39 C40 C41 C36 0.7(14) . . . . ?
C35 C36 C41 C42 -0.6(12) . . . . ?
C37 C36 C41 C42 -179.5(8) . . . . ?
C35 C36 C41 C40 177.1(8) . . . . ?
C37 C36 C41 C40 -1.7(12) . . . . ?
C40 C41 C42 C43 -175.2(8) . . . . ?
C36 C41 C42 C43 2.4(12) . . . . ?
C41 C42 C43 N6 175.0(7) . . . . ?
C41 C42 C43 C34 -1.5(12) . . . . ?
C44 N6 C43 C42 -175.9(8) . . . . ?
C82 N6 C43 C42 5.6(12) . . . . ?
C44 N6 C43 C34 1.1(8) . . . . ?
C82 N6 C43 C34 -177.5(6) . . . . ?
C35 C34 C43 C42 -1.3(11) . . . . ?
N5 C34 C43 C42 176.1(7) . . . . ?
C35 C34 C43 N6 -178.6(7) . . . . ?
N5 C34 C43 N6 -1.2(8) . . . . ?
C34 N5 C44 N6 -0.2(9) . . . . ?
Re3 N5 C44 N6 168.8(5) . . . . ?
C43 N6 C44 N5 -0.6(9) . . . . ?
C82 N6 C44 N5 177.9(7) . . . . ?
C55 N3 C45 C54 0.8(10) . . . . ?
Re2 N3 C45 C54 -178.3(6) . . . . ?
C55 N3 C45 C46 -173(3) . . . . ?
Re2 N3 C45 C46 8(3) . . . . ?
C55 N3 C45 C46A -177(3) . . . . ?
Re2 N3 C45 C46A 4(3) . . . . ?
C54 C45 C46 C47A 2(4) . . . . ?
N3 C45 C46 C47A 175.0(17) . . . . ?
C54 C45 C46A C47B -2(6) . . . . ?
N3 C45 C46A C47B 175(3) . . . . ?
C45 C46 C47A C52A 1(4) . . . . ?
C45 C46 C47A C48A -175(2) . . . . ?
C45 C46A C47B C48B -177(4) . . . . ?
C45 C46A C47B C52B 3(6) . . . . ?
C46 C47A C48A C49A 176(2) . . . . ?
C52A C47A C48A C49A 0.0(3) . . . . ?
C46A C47B C48B C49B 177(4) . . . . ?
C52B C47B C48B C49B -2(4) . . . . ?
C47A C48A C49A C50A 0.0(3) . . . . ?
C47B C48B C49B C50B 3(4) . . . . ?
C48A C49A C50A C51A 0.1(7) . . . . ?
C48B C49B C50B C51B -6(5) . . . . ?
C49A C50A C51A C52A -0.2(9) . . . . ?
C49B C50B C51B C52B 9(5) . . . . ?
C50A C51A C52A C53 -176(2) . . . . ?
C50A C51A C52A C47A 0.1(9) . . . . ?
C46 C47A C52A C53 0(3) . . . . ?
C48A C47A C52A C53 176(2) . . . . ?
C46 C47A C52A C51A -176(3) . . . . ?
C48A C47A C52A C51A 0.0(6) . . . . ?
C50B C51B C52B C53A -180(4) . . . . ?
C50B C51B C52B C47B -8(4) . . . . ?
C46A C47B C52B C53A -3(6) . . . . ?
C48B C47B C52B C53A 176(4) . . . . ?
C46A C47B C52B C51B -175(4) . . . . ?
C48B C47B C52B C51B 5(4) . . . . ?
C51A C52A C53 C54 172(2) . . . . ?
C47A C52A C53 C54 -4(3) . . . . ?
C51B C52B C53A C54 174(4) . . . . ?
C47B C52B C53A C54 3(6) . . . . ?
C52B C53A C54 C45 -2(5) . . . . ?
C52B C53A C54 N4 -176(3) . . . . ?
C52A C53 C54 C45 8(4) . . . . ?
C52A C53 C54 N4 -174.5(16) . . . . ?
C46A C45 C54 C53A 2(4) . . . . ?
N3 C45 C54 C53A -176(3) . . . . ?
C46 C45 C54 C53 -7(3) . . . . ?
N3 C45 C54 C53 179(2) . . . . ?
C46 C45 C54 N4 175(2) . . . . ?
C46A C45 C54 N4 178(4) . . . . ?
N3 C45 C54 N4 0.3(10) . . . . ?
C55 N4 C54 C53A 173(4) . . . . ?
C81 N4 C54 C53A -4(4) . . . . ?
C55 N4 C54 C53 -180(2) . . . . ?
C81 N4 C54 C53 3(2) . . . . ?
C55 N4 C54 C45 -1.3(10) . . . . ?
C81 N4 C54 C45 -178.5(8) . . . . ?
C45 N3 C55 N4 -1.7(10) . . . . ?
Re2 N3 C55 N4 177.5(6) . . . . ?
C54 N4 C55 N3 1.9(11) . . . . ?
C81 N4 C55 N3 178.8(9) . . . . ?
C66 N1 C56 C57 -179.5(9) . . . . ?
Re1 N1 C56 C57 -0.8(14) . . . . ?
C66 N1 C56 C65 -2.6(9) . . . . ?
Re1 N1 C56 C65 176.1(5) . . . . ?
N1 C56 C57 C58 174.8(8) . . . . ?
C65 C56 C57 C58 -1.9(13) . . . . ?
C56 C57 C58 C59 -179.0(8) . . . . ?
C56 C57 C58 C63 0.2(13) . . . . ?
C57 C58 C59 C60 177.1(9) . . . . ?
C63 C58 C59 C60 -2.1(14) . . . . ?
C58 C59 C60 C61 1.2(17) . . . . ?
C59 C60 C61 C62 -0.5(19) . . . . ?
C60 C61 C62 C63 0.7(18) . . . . ?
C61 C62 C63 C64 179.1(10) . . . . ?
C61 C62 C63 C58 -1.6(15) . . . . ?
C57 C58 C63 C64 2.3(13) . . . . ?
C59 C58 C63 C64 -178.5(8) . . . . ?
C57 C58 C63 C62 -177.0(8) . . . . ?
C59 C58 C63 C62 2.2(13) . . . . ?
C62 C63 C64 C65 176.4(9) . . . . ?
C58 C63 C64 C65 -2.9(13) . . . . ?
C63 C64 C65 N2 -178.3(8) . . . . ?
C63 C64 C65 C56 1.2(13) . . . . ?
C66 N2 C65 C64 176.5(9) . . . . ?
C80 N2 C65 C64 -4.3(15) . . . . ?
C66 N2 C65 C56 -3.0(9) . . . . ?
C80 N2 C65 C56 176.1(7) . . . . ?
C57 C56 C65 C64 1.2(13) . . . . ?
N1 C56 C65 C64 -176.1(8) . . . . ?
C57 C56 C65 N2 -179.2(8) . . . . ?
N1 C56 C65 N2 3.5(9) . . . . ?
C65 N2 C66 N1 1.5(10) . . . . ?
C80 N2 C66 N1 -177.6(7) . . . . ?
C56 N1 C66 N2 0.6(10) . . . . ?
Re1 N1 C66 N2 -178.1(5) . . . . ?
C72 C67 C68 C69 -2.0(11) . . . . ?
C80 C67 C68 C69 174.4(7) . . . . ?
C72 C67 C68 C73 178.5(7) . . . . ?
C80 C67 C68 C73 -5.1(11) . . . . ?
C67 C68 C69 C70 0.8(12) . . . . ?
C73 C68 C69 C70 -179.7(7) . . . . ?
C67 C68 C69 C81 -174.0(7) . . . . ?
C73 C68 C69 C81 5.5(12) . . . . ?
C68 C69 C70 C71 -0.3(12) . . . . ?
C81 C69 C70 C71 174.4(7) . . . . ?
C68 C69 C70 C78 179.2(8) . . . . ?
C81 C69 C70 C78 -6.1(12) . . . . ?
C69 C70 C71 C72 1.1(11) . . . . ?
C78 C70 C71 C72 -178.5(7) . . . . ?
C69 C70 C71 C82 -176.5(7) . . . . ?
C78 C70 C71 C82 3.9(11) . . . . ?
C70 C71 C72 C67 -2.2(11) . . . . ?
C82 C71 C72 C67 175.3(6) . . . . ?
C70 C71 C72 C75 177.7(7) . . . . ?
C82 C71 C72 C75 -4.8(11) . . . . ?
C68 C67 C72 C71 2.7(11) . . . . ?
C80 C67 C72 C71 -173.6(7) . . . . ?
C68 C67 C72 C75 -177.2(7) . . . . ?
C80 C67 C72 C75 6.5(11) . . . . ?
C69 C68 C73 C74 -90.2(10) . . . . ?
C67 C68 C73 C74 89.3(10) . . . . ?
C71 C72 C75 C77 89.6(10) . . . . ?
C67 C72 C75 C77 -90.5(9) . . . . ?
C69 C70 C78 C79 87.6(10) . . . . ?
C71 C70 C78 C79 -92.8(10) . . . . ?
C66 N2 C80 C67 -15.5(12) . . . . ?
C65 N2 C80 C67 165.5(8) . . . . ?
C72 C67 C80 N2 -84.6(9) . . . . ?
C68 C67 C80 N2 99.0(9) . . . . ?
C55 N4 C81 C69 -6.3(14) . . . . ?
C54 N4 C81 C69 170.2(8) . . . . ?
C68 C69 C81 N4 -84.9(10) . . . . ?
C70 C69 C81 N4 100.1(9) . . . . ?
C44 N6 C82 C71 12.4(11) . . . . ?
C43 N6 C82 C71 -169.4(7) . . . . ?
C72 C71 C82 N6 91.7(8) . . . . ?
C70 C71 C82 N6 -90.7(8) . . . . ?
C93 C92 C91 C96 0.0 . . . . ?
C93 C92 C91 C90 174.9(13) . . . . ?
C92 C91 C96 C95 0.0 . . . . ?
C90 C91 C96 C95 -174.9(13) . . . . ?
C91 C96 C95 C94 0.0 . . . . ?
C96 C95 C94 C93 0.0 . . . . ?
C95 C94 C93 C92 0.0 . . . . ?
C91 C92 C93 C94 0.0 . . . . ?
C101 C102 C103 C98 0.0 . . . . ?
C102 C103 C98 C99 0.0 . . . . ?
C102 C103 C98 C97 180.00(9) . . . . ?
C103 C98 C99 C100 0.0 . . . . ?
C97 C98 C99 C100 180.00(9) . . . . ?
C98 C99 C100 C101 0.0 . . . . ?
C99 C100 C101 C102 0.0 . . . . ?
C103 C102 C101 C100 0.0 . . . . ?
