#------------------------------------------------------------------------------
#$Date: 2025-07-06 16:18:32 +0300 (Sun, 06 Jul 2025) $
#$Revision: 300480 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/45/7134518.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_7134518
loop_
_publ_author_name
'Liberka, Michal'
'Gas, Piotr'
'Chorazy, Szymon'
_publ_section_title
;
 Decanuclear {CuI6ReV4} clusters utilizing cyanido and nitrido molecular
 bridges as efficient ligand-modulated luminophores
;
_journal_issue                   47
_journal_name_full               'Chemical Communications'
_journal_page_first              8580
_journal_page_last               8583
_journal_paper_doi               10.1039/D5CC00403A
_journal_volume                  61
_journal_year                    2025
_chemical_formula_moiety
'C228.22 H176 Cu6 N33.29 O0.36 P12 Re4, 20[C1O1H4]'
_chemical_formula_sum            'C228.22 H176 Cu6 N33.29 O0.36 P12 Re4'
_chemical_formula_weight         4888.17
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.5
_audit_creation_date             2025-05-05T12:35:29-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2025-05-05 deposited with the CCDC.	2025-05-08 downloaded from the CCDC.
;
_cell_angle_alpha                111.371(3)
_cell_angle_beta                 99.586(3)
_cell_angle_gamma                110.633(3)
_cell_formula_units_Z            1
_cell_length_a                   17.8262(18)
_cell_length_b                   19.473(2)
_cell_length_c                   21.915(2)
_cell_measurement_reflns_used    60151
_cell_measurement_temperature    125(2)
_cell_measurement_theta_max      25.027
_cell_measurement_theta_min      1.906
_cell_measurement_wavelength     0.71073
_cell_volume                     6238.7(11)
_computing_data_collection       'Bruker APEX4'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      125(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'D8Quest Eco Photon50'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0804
_diffrn_reflns_av_unetI/netI     0.1014
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            60151
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         1.906
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.561
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.6834
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'TWINABS (Sheldrick, 2009)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.301
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2435
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.445
_refine_diff_density_min         -0.765
_refine_diff_density_rms         0.125
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.993
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     1339
_refine_ls_number_reflns         22016
_refine_ls_number_restraints     354
_refine_ls_restrained_S_all      0.998
_refine_ls_R_factor_all          0.0739
_refine_ls_R_factor_gt           0.0501
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0363P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1051
_refine_ls_wR_factor_ref         0.1179
_reflns_Friedel_coverage         0
_reflns_number_gt                15679
_reflns_number_total             22016
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5cc00403a2.cif
_cod_data_source_block           compound_2
_cod_depositor_comments
'Adding full bibliography for 7134511--7134518.cif.'
_cod_original_cell_volume        6238.6(11)
_cod_database_code               7134518
_shelx_shelxl_version_number     2018/3
_smtbx_masks_special_details
;
A solvent mask was calculated and 364 electrons were 
found in a volume of 1582Å³ in 1 void per unit cell. 
This is consistent with the presence of 
20[C1O1H4] per Unit Cell 
which account for 360 electrons 
per unit cell.
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
loop_
_symmetry_equiv_pos_as_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
Re2 Re 0.46039(2) 0.65332(2) 0.49821(2) 0.02341(8) Uani 1 1 d D . . . .
Re1 Re 0.22791(2) 0.33680(2) 0.20030(2) 0.02429(8) Uani 1 1 d . . . . .
Cu1 Cu 0.31104(5) 0.45241(5) 0.47134(4) 0.02548(19) Uani 1 1 d . . . . .
Cu2 Cu 0.62982(5) 0.84327(5) 0.76387(4) 0.0286(2) Uani 1 1 d . . . . .
Cu3 Cu 0.36748(5) 0.54372(5) 0.22996(4) 0.02783(19) Uani 1 1 d . . . . .
P2 P 0.20441(10) 0.43914(11) 0.51461(9) 0.0279(4) Uani 1 1 d . . . . .
P5 P 0.47920(11) 0.52653(11) 0.20342(9) 0.0301(4) Uani 1 1 d . . . . .
P1 P 0.10219(11) 0.35917(11) 0.19055(9) 0.0297(4) Uani 1 1 d . . . . .
P6 P 0.31020(12) 0.59950(12) 0.17425(10) 0.0352(5) Uani 1 1 d . . . . .
P4 P 0.74979(12) 0.93468(11) 0.76262(10) 0.0380(5) Uani 1 1 d . . . . .
P3 P 0.56896(12) 0.91153(12) 0.82882(9) 0.0346(5) Uani 1 1 d . . . . .
N2 N 0.2726(3) 0.3966(3) 0.3670(3) 0.0253(12) Uani 1 1 d . . . . .
N7 N 0.3931(3) 0.4109(3) 0.4977(3) 0.0274(13) Uani 1 1 d . . . . .
N8 N 0.5553(3) 0.7677(3) 0.6650(3) 0.0264(13) Uani 1 1 d . . . . .
N3 N 0.6665(3) 0.7684(3) 0.7910(3) 0.0283(13) Uani 1 1 d . . . . .
C8 C 0.5213(4) 0.7264(4) 0.6063(3) 0.0233(14) Uani 1 1 d . . . . .
C2 C 0.2542(4) 0.3741(4) 0.3074(3) 0.0228(14) Uani 1 1 d . . . . .
N9 N 0.4002(4) 0.5982(3) 0.3331(3) 0.0343(14) Uani 1 1 d . . . . .
N1 N 0.2924(3) 0.4268(3) 0.2073(2) 0.0308(14) Uani 1 1 d . . . . .
C7 C 0.4444(4) 0.3882(4) 0.5018(3) 0.0240(15) Uani 1 1 d . . . . .
C9 C 0.4233(4) 0.6167(4) 0.3912(3) 0.0282(16) Uani 1 1 d . . . . .
N5 N 0.0995(3) 0.2266(3) 0.1890(3) 0.0341(14) Uani 1 1 d . . . . .
C89 C 0.5238(4) 0.4278(4) 0.3327(3) 0.0347(17) Uani 1 1 d D . . . .
H89 H 0.50604 0.419936 0.369189 0.042 Uiso 1 1 calc R U . . .
C3 C 0.7006(4) 0.7285(4) 0.7947(3) 0.0267(15) Uani 1 1 d . . . . .
C86 C 0.5775(3) 0.4519(3) 0.2275(3) 0.0195(13) Uani 1 1 d D . . . .
H86 H 0.594823 0.459109 0.190587 0.023 Uiso 1 1 calc R U . . .
C33 C 0.2185(4) 0.5379(4) 0.5798(3) 0.0309(16) Uani 1 1 d . . . . .
C90 C 0.4948(4) 0.4677(4) 0.3015(3) 0.0348(17) Uani 1 1 d D . . . .
H90 H 0.455187 0.486759 0.315489 0.042 Uiso 1 1 calc R U . . .
C4 C 0.1868(4) 0.2640(4) 0.0927(3) 0.0352(17) Uani 1 1 d . . . . .
C85 C 0.5235(4) 0.4801(4) 0.2496(3) 0.0311(16) Uani 1 1 d D . . . .
C16 C 0.0419(4) 0.2549(4) 0.1781(3) 0.0339(17) Uani 1 1 d . . . . .
C32 C 0.2555(4) 0.6065(4) 0.5708(3) 0.0335(17) Uani 1 1 d . . . . .
H32 H 0.266551 0.600075 0.528587 0.04 Uiso 1 1 calc R U . . .
C40 C 0.0957(4) 0.3927(4) 0.4538(3) 0.0312(16) Uani 1 1 d . . . . .
C23 C 0.0957(4) 0.4324(4) 0.2671(3) 0.0310(16) Uani 1 1 d . . . . .
C45 C 0.0764(4) 0.3297(4) 0.3906(3) 0.0349(17) Uani 1 1 d . . . . .
H45 H 0.119938 0.317296 0.377195 0.042 Uiso 1 1 calc R U . . .
C34 C 0.1886(4) 0.3750(4) 0.5596(3) 0.0336(17) Uani 1 1 d . . . . .
C10 C 0.3905(4) 0.7217(4) 0.5026(3) 0.0348(17) Uani 1 1 d . . . . .
C17 C 0.0460(4) 0.3649(4) 0.1163(4) 0.0370(18) Uani 1 1 d . . . . .
N11 N 0.1995(4) 0.5452(4) 0.6404(3) 0.058(2) Uani 1 1 d . . . . .
C67 C 0.7985(5) 0.8936(4) 0.7009(4) 0.0397(19) Uani 1 1 d . . . . .
C88 C 0.5793(4) 0.3998(4) 0.3095(4) 0.044(2) Uani 1 1 d D . . . .
H88 H 0.599336 0.370555 0.328984 0.053 Uiso 1 1 calc R U . . .
C93 C 0.3704(5) 0.3091(5) 0.0232(4) 0.050(2) Uani 1 1 d . . . . .
H93 H 0.346316 0.251844 0.010712 0.06 Uiso 1 1 calc R U . . .
C31 C 0.2775(4) 0.6860(4) 0.6219(4) 0.0392(18) Uani 1 1 d . . . . .
H31 H 0.302896 0.732863 0.614549 0.047 Uiso 1 1 calc R U . . .
C66 C 0.7673(5) 0.8106(4) 0.6598(4) 0.045(2) Uani 1 1 d . . . . .
H66 H 0.719865 0.772996 0.664207 0.054 Uiso 1 1 calc R U . . .
C35 C 0.2595(4) 0.3722(4) 0.5946(3) 0.0362(18) Uani 1 1 d . . . . .
H35 H 0.314482 0.403513 0.595171 0.043 Uiso 1 1 calc R U . . .
C28 C 0.1697(4) 0.4970(4) 0.3185(3) 0.0356(17) Uani 1 1 d . . . . .
H28 H 0.223288 0.503271 0.313412 0.043 Uiso 1 1 calc R U . . .
C15 C -0.0457(4) 0.2064(4) 0.1596(3) 0.0413(19) Uani 1 1 d . . . . .
H15 H -0.085099 0.227705 0.153178 0.05 Uiso 1 1 calc R U . . .
C87 C 0.6063(4) 0.4143(4) 0.2573(4) 0.046(2) Uani 1 1 d D . . . .
H87 H 0.646502 0.396618 0.242916 0.055 Uiso 1 1 calc R U . . .
C83 C 0.6354(4) 0.6166(5) 0.1894(4) 0.045(2) Uani 1 1 d . . . . .
H83 H 0.632762 0.565331 0.159945 0.054 Uiso 1 1 calc R U . . .
C12 C 0.0721(5) 0.1505(4) 0.1831(3) 0.0408(19) Uani 1 1 d . . . . .
H12 H 0.112309 0.130757 0.191814 0.049 Uiso 1 1 calc R U . . .
C49 C 0.5091(5) 0.7938(5) 0.8717(4) 0.051(2) Uani 1 1 d . . . . .
H49 H 0.512245 0.758821 0.829696 0.062 Uiso 1 1 calc R U . . .
C30 C 0.2615(4) 0.6946(5) 0.6831(4) 0.049(2) Uani 1 1 d . . . . .
H30 H 0.277676 0.747984 0.719077 0.059 Uiso 1 1 calc R U . . .
C91 C 0.4443(4) 0.4516(4) 0.1131(3) 0.0324(17) Uani 1 1 d . . . . .
N14A N 0.5747(5) 0.6946(4) 0.2624(4) 0.077(3) Uani 1 1 d . . . . .
C92 C 0.4086(5) 0.3676(5) 0.0944(4) 0.046(2) Uani 1 1 d . . . . .
H92 H 0.409968 0.349665 0.129288 0.056 Uiso 1 1 calc R U . . .
C27 C 0.1659(5) 0.5521(5) 0.3769(4) 0.047(2) Uani 1 1 d . . . . .
H27 H 0.217105 0.596788 0.412149 0.056 Uiso 1 1 calc R U . . .
C84 C 0.5710(4) 0.6177(4) 0.2172(3) 0.0325(17) Uani 1 1 d . . . . .
C102 C 0.3900(5) 0.6905(5) 0.1746(4) 0.0429(19) Uani 1 1 d . . . . .
C108 C 0.2383(5) 0.6371(5) 0.2104(4) 0.044(2) Uani 1 1 d . . . . .
N16 N 0.2277(4) 0.4478(5) 0.0571(4) 0.072(2) Uani 1 1 d . U . . .
C101 C 0.2489(5) 0.5325(5) 0.0821(4) 0.0398(18) Uani 1 1 d . U . . .
C44 C -0.0063(5) 0.2843(5) 0.3463(4) 0.051(2) Uani 1 1 d . . . . .
H44 H -0.020261 0.238595 0.303123 0.061 Uiso 1 1 calc R U . . .
C103 C 0.4166(5) 0.7683(5) 0.2286(4) 0.051(2) Uani 1 1 d . . . . .
H103 H 0.39027 0.775652 0.263232 0.061 Uiso 1 1 calc R U . . .
C107 C 0.4274(5) 0.6806(5) 0.1254(4) 0.047(2) Uani 1 1 d . . . . .
H107 H 0.408556 0.626925 0.088651 0.056 Uiso 1 1 calc R U . . .
C96 C 0.4402(5) 0.4748(5) 0.0612(4) 0.048(2) Uani 1 1 d . . . . .
H96 H 0.463703 0.531888 0.073341 0.058 Uiso 1 1 calc R U . . .
C13 C -0.0136(5) 0.0998(5) 0.1645(4) 0.050(2) Uani 1 1 d . . . . .
H13 H -0.031567 0.045936 0.160846 0.06 Uiso 1 1 calc R U . . .
C41 C 0.0357(4) 0.4143(5) 0.4722(4) 0.043(2) Uani 1 1 d . . . . .
H41 H 0.050172 0.45988 0.51574 0.051 Uiso 1 1 calc R U . . .
C100 C 0.2240(5) 0.5607(5) 0.0378(4) 0.046(2) Uani 1 1 d . . . . .
H100 H 0.239024 0.617871 0.055011 0.055 Uiso 1 1 calc R U . . .
C57 C 0.6338(5) 1.0225(5) 0.8838(4) 0.042(2) Uani 1 1 d . . . . .
C43 C -0.0681(5) 0.3034(5) 0.3631(4) 0.050(2) Uani 1 1 d . . . . .
H43 H -0.125156 0.272264 0.331748 0.06 Uiso 1 1 calc R U . . .
C56 C 0.4686(5) 0.9039(5) 0.7147(4) 0.051(2) Uani 1 1 d . . . . .
H56 H 0.509391 0.893734 0.694845 0.062 Uiso 1 1 calc R U . . .
C82 C 0.7037(5) 0.6899(6) 0.2044(4) 0.059(2) Uani 1 1 d . . . . .
H82 H 0.747157 0.689009 0.184748 0.07 Uiso 1 1 calc R U . . .
C22 C 0.0423(5) 0.4363(5) 0.1227(4) 0.051(2) Uani 1 1 d . . . . .
H22 H 0.068921 0.483649 0.166968 0.061 Uiso 1 1 calc R U . . .
C62 C 0.6168(5) 1.0826(5) 0.8742(4) 0.045(2) Uani 1 1 d . . . . .
H62 H 0.566078 1.066514 0.838924 0.054 Uiso 1 1 calc R U . . .
C65 C 0.8034(5) 0.7809(5) 0.6125(5) 0.059(3) Uani 1 1 d . . . . .
H65 H 0.779088 0.723171 0.583022 0.071 Uiso 1 1 calc R U . . .
C68 C 0.8377(5) 0.9941(5) 0.8463(4) 0.049(2) Uani 1 1 d . . . . .
C24 C 0.0168(5) 0.4235(5) 0.2742(4) 0.052(2) Uani 1 1 d . . . . .
H24 H -0.03477 0.379507 0.238829 0.063 Uiso 1 1 calc R U . . .
C51 C 0.4749(4) 0.9106(4) 0.7799(4) 0.0399(19) Uani 1 1 d . . . . .
C109 C 0.2503(6) 0.6606(5) 0.2795(5) 0.063(3) Uani 1 1 d . . . . .
H109 H 0.29524 0.658503 0.307763 0.076 Uiso 1 1 calc R U . . .
C29 C 0.2220(4) 0.6254(5) 0.6920(3) 0.044(2) Uani 1 1 d . . . . .
H29 H 0.209696 0.632019 0.733746 0.053 Uiso 1 1 calc R U . . .
C58 C 0.7053(5) 1.0463(5) 0.9349(3) 0.048(2) Uani 1 1 d . . . . .
H58 H 0.71817 1.005964 0.942221 0.057 Uiso 1 1 calc R U . . .
C81 C 0.7078(6) 0.7628(6) 0.2473(5) 0.066(3) Uani 1 1 d . . . . .
H81 H 0.755001 0.812566 0.257416 0.079 Uiso 1 1 calc R U . . .
C94 C 0.3675(5) 0.3335(5) -0.0278(4) 0.052(2) Uani 1 1 d . . . . .
H94 H 0.341996 0.293767 -0.075526 0.062 Uiso 1 1 calc R U . . .
C104 C 0.4819(6) 0.8347(5) 0.2312(5) 0.065(3) Uani 1 1 d . . . . .
H104 H 0.50069 0.888306 0.267998 0.078 Uiso 1 1 calc R U . . .
C36 C 0.2496(6) 0.3235(5) 0.6285(4) 0.060(2) Uani 1 1 d . . . . .
H36 H 0.297562 0.320582 0.651664 0.072 Uiso 1 1 calc R U . . .
C50 C 0.5344(6) 0.8760(5) 0.8892(4) 0.054(2) Uani 1 1 d . . . . .
C14 C -0.0728(5) 0.1271(5) 0.1512(4) 0.050(2) Uani 1 1 d . . . . .
H14 H -0.131925 0.091526 0.136254 0.06 Uiso 1 1 calc R U . . .
C18 C 0.0097(5) 0.2988(5) 0.0515(4) 0.051(2) Uani 1 1 d . . . . .
H18 H 0.013789 0.249663 0.04582 0.061 Uiso 1 1 calc R U . . .
C95 C 0.4024(5) 0.4169(5) -0.0089(4) 0.056(2) Uani 1 1 d . . . . .
H95 H 0.400688 0.434899 -0.043816 0.067 Uiso 1 1 calc R U . . .
N13 N 0.8683(5) 0.9479(5) 0.6956(5) 0.089(3) Uani 1 1 d . . . . .
C97 C 0.1795(5) 0.3930(5) -0.0146(4) 0.058(2) Uani 1 1 d . . . . .
H97 H 0.163479 0.335627 -0.032621 0.07 Uiso 1 1 calc R U . . .
C61 C 0.6723(5) 1.1661(5) 0.9151(4) 0.050(2) Uani 1 1 d . . . . .
H61 H 0.660124 1.206724 0.90758 0.06 Uiso 1 1 calc R U . . .
C60 C 0.7442(5) 1.1889(5) 0.9659(4) 0.060(3) Uani 1 1 d . . . . .
H60 H 0.783839 1.245355 0.994093 0.072 Uiso 1 1 calc R U . . .
C80 C 0.6469(5) 0.7678(5) 0.2766(5) 0.058(2) Uani 1 1 d . . . . .
H80 H 0.652584 0.820252 0.306661 0.069 Uiso 1 1 calc R U . . .
C69 C 0.8303(5) 0.9660(5) 0.8956(4) 0.058(3) Uani 1 1 d . . . . .
H69 H 0.77995 0.919583 0.886749 0.07 Uiso 1 1 calc R U . . .
C105 C 0.5206(5) 0.8248(6) 0.1810(5) 0.064(3) Uani 1 1 d . . . . .
H105 H 0.565899 0.871121 0.183647 0.077 Uiso 1 1 calc R U . . .
C73 C 0.9103(5) 1.0605(5) 0.8591(4) 0.058(2) Uani 1 1 d . . . . .
H73 H 0.915713 1.079076 0.824823 0.07 Uiso 1 1 calc R U . . .
C52 C 0.4168(5) 0.9240(5) 0.8092(4) 0.053(2) Uani 1 1 d . . . . .
H52 H 0.421226 0.928445 0.854429 0.064 Uiso 1 1 calc R U . . .
C71 C 0.9702(6) 1.0749(6) 0.9705(5) 0.081(4) Uani 1 1 d . . . . .
H71 H 1.016274 1.103807 1.013239 0.098 Uiso 1 1 calc R U . . .
C106 C 0.4930(6) 0.7475(6) 0.1274(5) 0.063(3) Uani 1 1 d . . . . .
H106 H 0.518405 0.739776 0.092139 0.076 Uiso 1 1 calc R U . . .
C19 C -0.0331(5) 0.3011(6) -0.0062(4) 0.062(3) Uani 1 1 d . . . . .
H19 H -0.059676 0.253902 -0.050526 0.075 Uiso 1 1 calc R U . . .
C42 C -0.0470(5) 0.3691(5) 0.4268(4) 0.065(3) Uani 1 1 d . . . . .
H42 H -0.089958 0.383253 0.439402 0.078 Uiso 1 1 calc R U . . .
C26 C 0.0887(6) 0.5435(6) 0.3851(5) 0.067(3) Uani 1 1 d . . . . .
H26 H 0.086421 0.581404 0.426053 0.081 Uiso 1 1 calc R U . . .
C48 C 0.4794(6) 0.7618(6) 0.9140(5) 0.070(3) Uani 1 1 d . U . . .
H48 H 0.461415 0.704736 0.900647 0.084 Uiso 1 1 calc R U . . .
C39 C 0.1101(5) 0.3283(6) 0.5579(5) 0.074(3) Uani 1 1 d . . . . .
H39 H 0.061467 0.328414 0.532595 0.088 Uiso 1 1 calc R U . . .
C20 C -0.0357(6) 0.3740(7) 0.0030(5) 0.072(3) Uani 1 1 d . . . . .
H20 H -0.063796 0.377585 -0.03577 0.087 Uiso 1 1 calc R U . . .
C25 C 0.0157(6) 0.4800(6) 0.3336(5) 0.068(3) Uani 1 1 d . . . . .
H25 H -0.037583 0.474573 0.339011 0.081 Uiso 1 1 calc R U . . .
C98 C 0.1567(6) 0.4248(7) -0.0572(4) 0.071(3) Uani 1 1 d . . . . .
H98 H 0.125963 0.389231 -0.105369 0.086 Uiso 1 1 calc R U . . .
C59 C 0.7582(6) 1.1269(6) 0.9754(4) 0.075(3) Uani 1 1 d . . . . .
H59 H 0.80719 1.142238 1.012004 0.089 Uiso 1 1 calc R U . . .
C37 C 0.1707(6) 0.2798(6) 0.6286(5) 0.081(3) Uani 1 1 d . . . . .
H37 H 0.163775 0.248432 0.65354 0.097 Uiso 1 1 calc R U . . .
C111 C 0.1280(7) 0.6861(7) 0.2640(7) 0.093(4) Uani 1 1 d . . . . .
H111 H 0.088151 0.701505 0.281764 0.111 Uiso 1 1 calc R U . . .
C21 C 0.0013(6) 0.4409(6) 0.0669(5) 0.075(3) Uani 1 1 d . . . . .
H21 H -0.001347 0.490697 0.072644 0.09 Uiso 1 1 calc R U . . .
C113 C 0.1742(5) 0.6397(5) 0.1712(5) 0.061(3) Uani 1 1 d . . . . .
H113 H 0.167884 0.624428 0.123542 0.073 Uiso 1 1 calc R U . . .
C70 C 0.8975(6) 1.0062(6) 0.9586(4) 0.075(3) Uani 1 1 d . . . . .
H70 H 0.893736 0.987176 0.992696 0.09 Uiso 1 1 calc R U . . .
C72 C 0.9745(6) 1.1000(6) 0.9205(5) 0.075(3) Uani 1 1 d . . . . .
H72 H 1.024216 1.146798 0.928938 0.09 Uiso 1 1 calc R U . . .
C99 C 0.1783(5) 0.5085(7) -0.0303(5) 0.069(3) Uani 1 1 d . . . . .
H99 H 0.160685 0.529209 -0.060127 0.083 Uiso 1 1 calc R U . . .
C110 C 0.1949(7) 0.6878(6) 0.3083(6) 0.084(3) Uani 1 1 d . . . . .
H110 H 0.203029 0.706718 0.356576 0.101 Uiso 1 1 calc R U . . .
C55 C 0.4036(6) 0.9117(5) 0.6765(5) 0.080(4) Uani 1 1 d . . . . .
H55 H 0.399534 0.907623 0.631462 0.096 Uiso 1 1 calc R U . . .
C64 C 0.8735(6) 0.8329(5) 0.6073(5) 0.074(3) Uani 1 1 d . . . . .
H64 H 0.900583 0.812218 0.576351 0.089 Uiso 1 1 calc R U . . .
C54 C 0.3458(6) 0.9254(6) 0.7077(6) 0.087(4) Uani 1 1 d . . . . .
H54 H 0.300577 0.931221 0.683822 0.104 Uiso 1 1 calc R U . . .
C63 C 0.9040(7) 0.9157(6) 0.6477(6) 0.095(4) Uani 1 1 d . . . . .
H63 H 0.951381 0.952718 0.642741 0.113 Uiso 1 1 calc R U . . .
C53 C 0.3528(7) 0.9310(6) 0.7735(7) 0.091(4) Uani 1 1 d . . . . .
H53 H 0.311849 0.939858 0.79383 0.109 Uiso 1 1 calc R U . . .
C112 C 0.1185(7) 0.6628(7) 0.1957(6) 0.096(4) Uani 1 1 d . . . . .
H112 H 0.073311 0.662838 0.165851 0.116 Uiso 1 1 calc R U . . .
C47 C 0.4755(8) 0.8116(7) 0.9758(6) 0.107(4) Uani 1 1 d . U . . .
H47 H 0.451658 0.78858 1.003548 0.129 Uiso 1 1 calc R U . . .
N12 N 0.5359(7) 0.9298(6) 0.9535(5) 0.126(4) Uani 1 1 d . U . . .
C38 C 0.1004(6) 0.2815(8) 0.5919(6) 0.109(5) Uani 1 1 d . . . . .
H38 H 0.04513 0.2497 0.590573 0.131 Uiso 1 1 calc R U . . .
C46 C 0.5063(9) 0.8945(8) 0.9968(7) 0.128(5) Uani 1 1 d . U . . .
H46 H 0.50793 0.929429 1.041126 0.153 Uiso 1 1 calc R U . . .
N6 N 0.3873(3) 0.5674(3) 0.4940(2) 0.0265(13) Uani 1 1 d . . . . .
N1L N 0.5707(7) 0.7626(7) 0.4885(8) 0.021(3) Uani 0.4464 1 d DG U P A 1
C1L C 0.6543(8) 0.7736(7) 0.5036(7) 0.073(4) Uani 0.4464 1 d G U P A 1
H1L H 0.669414 0.738714 0.518472 0.087 Uiso 0.4464 1 calc R U P A 1
C2L C 0.7156(6) 0.8357(9) 0.4969(8) 0.075(4) Uani 0.4464 1 d G U P A 1
H2L H 0.772747 0.843276 0.507188 0.09 Uiso 0.4464 1 calc R U P A 1
C3L C 0.6935(7) 0.8868(7) 0.4751(7) 0.080(4) Uani 0.4464 1 d DG U P A 1
H3L H 0.735432 0.929242 0.470557 0.096 Uiso 0.4464 1 calc R U P A 1
C4L C 0.6099(8) 0.8757(5) 0.4601(5) 0.079(3) Uani 0.4464 1 d DG U P A 1
C5LA C 0.5486(6) 0.8136(7) 0.4668(7) 0.067(4) Uani 0.4464 1 d DG U P A 1
H5L H 0.491449 0.806084 0.456495 0.081 Uiso 0.4464 1 calc R U P A 1
C74 C 0.7332(5) 1.0088(5) 0.7386(5) 0.049(2) Uani 1 1 d . . . . .
C75 C 0.7541(6) 1.0889(5) 0.7832(6) 0.078(3) Uani 1 1 d . . . . .
H75 H 0.783396 1.110112 0.831333 0.094 Uiso 1 1 calc R U . . .
C76 C 0.7337(7) 1.1397(6) 0.7603(7) 0.091(4) Uani 1 1 d . . . . .
H76 H 0.752477 1.195969 0.791741 0.109 Uiso 1 1 calc R U . . .
C77 C 0.6872(9) 1.1091(9) 0.6933(8) 0.126(5) Uani 1 1 d . U . . .
H77 H 0.672316 1.143646 0.677829 0.151 Uiso 1 1 calc R U . . .
C78 C 0.6604(9) 1.0262(9) 0.6459(7) 0.140(5) Uani 1 1 d . U . . .
H78 H 0.626822 1.003636 0.598581 0.168 Uiso 1 1 calc R U . . .
C79 C 0.6853(9) 0.9786(7) 0.6714(6) 0.110(5) Uani 1 1 d . . . . .
H79 H 0.667803 0.922537 0.640215 0.132 Uiso 1 1 calc R U . . .
C6LA C 0.5860(16) 0.9289(10) 0.4371(7) 0.088(4) Uani 0.4464 1 d D U P A 1
N2LA N 0.5779(15) 0.9757(10) 0.4202(9) 0.149(7) Uani 0.4464 1 d D U P A 1
N10 N 0.3520(4) 0.7597(4) 0.5046(3) 0.0530(19) Uani 1 1 d . . . . .
N4 N 0.1697(4) 0.2216(4) 0.0344(3) 0.0522(19) Uani 1 1 d . . . . .
O1L O 0.5744(14) 0.7772(12) 0.5102(18) 0.021(3) Uani 0.1781 1 d D U P A 3
C5LB C 0.615(3) 0.765(3) 0.457(3) 0.067(4) Uani 0.1781 1 d D U P A 3
H5L1 H 0.615212 0.711251 0.441885 0.081 Uiso 0.1781 1 calc R U P A 3
H5L2 H 0.673183 0.808857 0.476239 0.081 Uiso 0.1781 1 calc R U P A 3
H5L3 H 0.582446 0.766534 0.417037 0.081 Uiso 0.1781 1 calc R U P A 3
N1M N 0.5559(9) 0.7743(8) 0.4923(10) 0.021(3) Uani 0.3755 1 d DG U P A 2
C5M C 0.5264(7) 0.8245(9) 0.4755(9) 0.093(5) Uani 0.3755 1 d G U P A 2
H5M H 0.471601 0.81964 0.476065 0.111 Uiso 0.3755 1 calc R U P A 2
C4M C 0.5770(10) 0.8819(7) 0.4578(6) 0.085(4) Uani 0.3755 1 d DG U P A 2
C3M C 0.6571(10) 0.8890(9) 0.4570(9) 0.087(4) Uani 0.3755 1 d DG U P A 2
H3M H 0.691687 0.928202 0.444907 0.105 Uiso 0.3755 1 calc R U P A 2
C2M C 0.6867(8) 0.8387(11) 0.4738(10) 0.081(4) Uani 0.3755 1 d G U P A 2
H2M H 0.74145 0.843602 0.473179 0.098 Uiso 0.3755 1 calc R U P A 2
C1M C 0.6361(10) 0.7814(8) 0.4914(9) 0.067(4) Uani 0.3755 1 d G U P A 2
H1M H 0.656288 0.747021 0.502894 0.08 Uiso 0.3755 1 calc R U P A 2
C6LB C 0.5248(15) 0.9205(12) 0.4441(9) 0.089(5) Uani 0.3755 1 d D U P A 2
N2LB N 0.5071(15) 0.9654(13) 0.4297(11) 0.160(9) Uani 0.3755 1 d D U P A 2
H1LA H 0.564(16) 0.824(10) 0.519(11) 0.192 Uiso 0.1781 1 d D U P B 3
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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 '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 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Re Re -1.0185 7.231 '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
N6 Re2 C9 96.9(2) . . ?
N6 Re2 C8 101.4(2) . . ?
C9 Re2 C8 161.5(2) . . ?
N6 Re2 C10 100.3(3) . . ?
C9 Re2 C10 85.6(2) . . ?
C8 Re2 C10 87.9(2) . . ?
N6 Re2 C7 93.7(2) . 2_666 ?
C9 Re2 C7 94.3(2) . 2_666 ?
C8 Re2 C7 87.7(2) . 2_666 ?
C10 Re2 C7 165.9(3) . 2_666 ?
N6 Re2 O1L 175.7(8) . . ?
C9 Re2 O1L 86.1(8) . . ?
C8 Re2 O1L 75.8(8) . . ?
C10 Re2 O1L 83.0(7) . . ?
C7 Re2 O1L 82.9(7) 2_666 . ?
N6 Re2 N1M 173.8(5) . . ?
C9 Re2 N1M 77.5(5) . . ?
C8 Re2 N1M 84.1(5) . . ?
C10 Re2 N1M 76.9(5) . . ?
C7 Re2 N1M 89.3(5) 2_666 . ?
N6 Re2 N1L 170.5(4) . . ?
C9 Re2 N1L 76.7(4) . . ?
C8 Re2 N1L 85.6(4) . . ?
C10 Re2 N1L 86.3(4) . . ?
C7 Re2 N1L 80.0(4) 2_666 . ?
N1 Re1 C4 100.1(3) . . ?
N1 Re1 C2 96.8(2) . . ?
C4 Re1 C2 162.4(3) . . ?
N1 Re1 C3 107.9(2) . 2_666 ?
C4 Re1 C3 84.8(2) . 2_666 ?
C2 Re1 C3 85.2(2) . 2_666 ?
N1 Re1 P1 96.11(18) . . ?
C4 Re1 P1 91.40(19) . . ?
C2 Re1 P1 91.80(16) . . ?
C3 Re1 P1 156.02(18) 2_666 . ?
N1 Re1 N5 159.7(2) . . ?
C4 Re1 N5 82.0(2) . . ?
C2 Re1 N5 83.9(2) . . ?
C3 Re1 N5 92.4(2) 2_666 . ?
P1 Re1 N5 63.62(14) . . ?
N6 Cu1 N7 102.8(2) . . ?
N6 Cu1 N2 101.7(2) . . ?
N7 Cu1 N2 103.0(2) . . ?
N6 Cu1 P2 114.64(15) . . ?
N7 Cu1 P2 118.56(16) . . ?
N2 Cu1 P2 114.07(15) . . ?
N8 Cu2 N3 101.7(2) . . ?
N8 Cu2 P4 106.81(16) . . ?
N3 Cu2 P4 104.36(17) . . ?
N8 Cu2 P3 113.60(16) . . ?
N3 Cu2 P3 119.41(16) . . ?
P4 Cu2 P3 109.83(8) . . ?
N9 Cu3 N1 100.6(2) . . ?
N9 Cu3 P6 116.12(16) . . ?
N1 Cu3 P6 116.04(15) . . ?
N9 Cu3 P5 107.78(17) . . ?
N1 Cu3 P5 98.65(16) . . ?
P6 Cu3 P5 115.40(8) . . ?
C33 P2 C34 103.4(3) . . ?
C33 P2 C40 104.0(3) . . ?
C34 P2 C40 100.4(3) . . ?
C33 P2 Cu1 112.6(2) . . ?
C34 P2 Cu1 116.2(2) . . ?
C40 P2 Cu1 118.2(2) . . ?
C91 P5 C84 107.0(3) . . ?
C91 P5 C85 102.5(3) . . ?
C84 P5 C85 104.7(3) . . ?
C91 P5 Cu3 109.9(2) . . ?
C84 P5 Cu3 117.5(2) . . ?
C85 P5 Cu3 113.9(2) . . ?
C23 P1 C16 109.3(3) . . ?
C23 P1 C17 106.1(3) . . ?
C16 P1 C17 105.9(3) . . ?
C23 P1 Re1 119.1(2) . . ?
C16 P1 Re1 88.6(2) . . ?
C17 P1 Re1 124.6(2) . . ?
C101 P6 C102 103.1(4) . . ?
C101 P6 C108 104.4(3) . . ?
C102 P6 C108 103.5(4) . . ?
C101 P6 Cu3 115.6(3) . . ?
C102 P6 Cu3 113.3(2) . . ?
C108 P6 Cu3 115.5(3) . . ?
C74 P4 C67 101.6(4) . . ?
C74 P4 C68 106.6(4) . . ?
C67 P4 C68 103.2(3) . . ?
C74 P4 Cu2 113.0(3) . . ?
C67 P4 Cu2 117.2(2) . . ?
C68 P4 Cu2 113.9(3) . . ?
C50 P3 C51 103.9(4) . . ?
C50 P3 C57 102.8(4) . . ?
C51 P3 C57 100.2(3) . . ?
C50 P3 Cu2 115.6(3) . . ?
C51 P3 Cu2 115.6(3) . . ?
C57 P3 Cu2 116.7(2) . . ?
C2 N2 Cu1 171.6(5) . . ?
C7 N7 Cu1 166.4(5) . . ?
C8 N8 Cu2 171.8(5) . . ?
C3 N3 Cu2 161.0(6) . . ?
N8 C8 Re2 178.5(6) . . ?
N2 C2 Re1 176.9(6) . . ?
C9 N9 Cu3 166.0(5) . . ?
Re1 N1 Cu3 171.0(3) . . ?
N7 C7 Re2 175.5(5) . 2_666 ?
N9 C9 Re2 176.7(6) . . ?
C12 N5 C16 118.8(6) . . ?
C12 N5 Re1 139.6(5) . . ?
C16 N5 Re1 101.0(4) . . ?
C88 C89 C90 117.9(7) . . ?
C88 C89 H89 121 . . ?
C90 C89 H89 121 . . ?
N3 C3 Re1 174.6(6) . 2_666 ?
C87 C86 C85 119.3(6) . . ?
C87 C86 H86 120.4 . . ?
C85 C86 H86 120.4 . . ?
C32 C33 N11 120.3(7) . . ?
C32 C33 P2 118.2(5) . . ?
N11 C33 P2 121.3(6) . . ?
C89 C90 C85 119.7(7) . . ?
C89 C90 H90 120.2 . . ?
C85 C90 H90 120.2 . . ?
N4 C4 Re1 173.9(7) . . ?
C86 C85 C90 121.5(6) . . ?
C86 C85 P5 118.3(5) . . ?
C90 C85 P5 119.9(5) . . ?
N5 C16 C15 122.2(7) . . ?
N5 C16 P1 106.2(5) . . ?
C15 C16 P1 131.6(6) . . ?
C33 C32 C31 122.0(7) . . ?
C33 C32 H32 119 . . ?
C31 C32 H32 119 . . ?
C41 C40 C45 121.2(6) . . ?
C41 C40 P2 122.5(5) . . ?
C45 C40 P2 116.1(5) . . ?
C28 C23 C24 120.2(7) . . ?
C28 C23 P1 119.1(5) . . ?
C24 C23 P1 120.7(5) . . ?
C40 C45 C44 119.4(7) . . ?
C40 C45 H45 120.3 . . ?
C44 C45 H45 120.3 . . ?
C39 C34 C35 119.3(7) . . ?
C39 C34 P2 122.2(6) . . ?
C35 C34 P2 118.5(6) . . ?
N10 C10 Re2 179.5(7) . . ?
C18 C17 C22 117.8(7) . . ?
C18 C17 P1 120.6(6) . . ?
C22 C17 P1 121.5(6) . . ?
C33 N11 C29 117.6(7) . . ?
C66 C67 N13 119.5(7) . . ?
C66 C67 P4 121.8(6) . . ?
N13 C67 P4 118.7(6) . . ?
C89 C88 C87 119.8(7) . . ?
C89 C88 H88 120.1 . . ?
C87 C88 H88 120.1 . . ?
C94 C93 C92 121.1(8) . . ?
C94 C93 H93 119.5 . . ?
C92 C93 H93 119.5 . . ?
C30 C31 C32 118.4(7) . . ?
C30 C31 H31 120.8 . . ?
C32 C31 H31 120.8 . . ?
C65 C66 C67 121.0(7) . . ?
C65 C66 H66 119.5 . . ?
C67 C66 H66 119.5 . . ?
C36 C35 C34 119.9(7) . . ?
C36 C35 H35 120 . . ?
C34 C35 H35 120 . . ?
C27 C28 C23 119.8(7) . . ?
C27 C28 H28 120.1 . . ?
C23 C28 H28 120.1 . . ?
C14 C15 C16 118.1(7) . . ?
C14 C15 H15 121 . . ?
C16 C15 H15 121 . . ?
C86 C87 C88 121.7(7) . . ?
C86 C87 H87 119.1 . . ?
C88 C87 H87 119.1 . . ?
C82 C83 C84 120.4(8) . . ?
C82 C83 H83 119.8 . . ?
C84 C83 H83 119.8 . . ?
N5 C12 C13 121.5(7) . . ?
N5 C12 H12 119.2 . . ?
C13 C12 H12 119.2 . . ?
C48 C49 C50 121.0(8) . . ?
C48 C49 H49 119.5 . . ?
C50 C49 H49 119.5 . . ?
C31 C30 C29 120.1(7) . . ?
C31 C30 H30 120 . . ?
C29 C30 H30 120 . . ?
C96 C91 C92 118.2(7) . . ?
C96 C91 P5 121.1(6) . . ?
C92 C91 P5 120.0(5) . . ?
C80 N14A C84 116.6(8) . . ?
C91 C92 C93 119.8(7) . . ?
C91 C92 H92 120.1 . . ?
C93 C92 H92 120.1 . . ?
C28 C27 C26 120.7(8) . . ?
C28 C27 H27 119.6 . . ?
C26 C27 H27 119.6 . . ?
C83 C84 N14A 120.4(7) . . ?
C83 C84 P5 125.1(6) . . ?
N14A C84 P5 114.5(6) . . ?
C107 C102 C103 120.3(8) . . ?
C107 C102 P6 119.8(6) . . ?
C103 C102 P6 119.7(6) . . ?
C113 C108 C109 119.8(8) . . ?
C113 C108 P6 122.5(7) . . ?
C109 C108 P6 117.7(6) . . ?
C101 N16 C97 118.8(7) . . ?
C100 C101 N16 120.1(7) . . ?
C100 C101 P6 123.1(6) . . ?
N16 C101 P6 116.8(5) . . ?
C43 C44 C45 121.1(7) . . ?
C43 C44 H44 119.4 . . ?
C45 C44 H44 119.4 . . ?
C104 C103 C102 118.7(8) . . ?
C104 C103 H103 120.6 . . ?
C102 C103 H103 120.6 . . ?
C102 C107 C106 121.3(8) . . ?
C102 C107 H107 119.3 . . ?
C106 C107 H107 119.3 . . ?
C91 C96 C95 121.9(8) . . ?
C91 C96 H96 119.1 . . ?
C95 C96 H96 119.1 . . ?
C14 C13 C12 120.1(8) . . ?
C14 C13 H13 120 . . ?
C12 C13 H13 120 . . ?
C40 C41 C42 118.8(7) . . ?
C40 C41 H41 120.6 . . ?
C42 C41 H41 120.6 . . ?
C99 C100 C101 120.9(8) . . ?
C99 C100 H100 119.6 . . ?
C101 C100 H100 119.6 . . ?
C58 C57 C62 118.7(7) . . ?
C58 C57 P3 116.8(6) . . ?
C62 C57 P3 124.4(6) . . ?
C44 C43 C42 118.7(7) . . ?
C44 C43 H43 120.7 . . ?
C42 C43 H43 120.7 . . ?
C51 C56 C55 121.7(9) . . ?
C51 C56 H56 119.2 . . ?
C55 C56 H56 119.2 . . ?
C81 C82 C83 119.5(9) . . ?
C81 C82 H82 120.3 . . ?
C83 C82 H82 120.3 . . ?
C21 C22 C17 121.5(8) . . ?
C21 C22 H22 119.3 . . ?
C17 C22 H22 119.3 . . ?
C57 C62 C61 121.3(8) . . ?
C57 C62 H62 119.3 . . ?
C61 C62 H62 119.3 . . ?
C64 C65 C66 120.7(7) . . ?
C64 C65 H65 119.6 . . ?
C66 C65 H65 119.6 . . ?
C73 C68 C69 120.1(8) . . ?
C73 C68 P4 122.5(7) . . ?
C69 C68 P4 117.3(6) . . ?
C25 C24 C23 118.2(7) . . ?
C25 C24 H24 120.9 . . ?
C23 C24 H24 120.9 . . ?
C52 C51 C56 120.5(8) . . ?
C52 C51 P3 121.4(6) . . ?
C56 C51 P3 117.8(6) . . ?
C108 C109 C110 119.0(9) . . ?
C108 C109 H109 120.5 . . ?
C110 C109 H109 120.5 . . ?
C30 C29 N11 121.5(7) . . ?
C30 C29 H29 119.2 . . ?
N11 C29 H29 119.2 . . ?
C59 C58 C57 120.2(8) . . ?
C59 C58 H58 119.9 . . ?
C57 C58 H58 119.9 . . ?
C82 C81 C80 122.7(9) . . ?
C82 C81 H81 118.7 . . ?
C80 C81 H81 118.7 . . ?
C93 C94 C95 118.9(7) . . ?
C93 C94 H94 120.5 . . ?
C95 C94 H94 120.5 . . ?
C103 C104 C105 121.2(9) . . ?
C103 C104 H104 119.4 . . ?
C105 C104 H104 119.4 . . ?
C37 C36 C35 119.7(8) . . ?
C37 C36 H36 120.2 . . ?
C35 C36 H36 120.2 . . ?
C49 C50 N12 120.1(8) . . ?
C49 C50 P3 117.7(6) . . ?
N12 C50 P3 122.2(7) . . ?
C15 C14 C13 119.3(7) . . ?
C15 C14 H14 120.4 . . ?
C13 C14 H14 120.4 . . ?
C17 C18 C19 122.2(8) . . ?
C17 C18 H18 118.9 . . ?
C19 C18 H18 118.9 . . ?
C94 C95 C96 120.1(8) . . ?
C94 C95 H95 119.9 . . ?
C96 C95 H95 119.9 . . ?
C67 N13 C63 118.1(7) . . ?
C98 C97 N16 118.8(8) . . ?
C98 C97 H97 120.6 . . ?
N16 C97 H97 120.6 . . ?
C60 C61 C62 119.1(8) . . ?
C60 C61 H61 120.5 . . ?
C62 C61 H61 120.5 . . ?
C61 C60 C59 118.1(8) . . ?
C61 C60 H60 121 . . ?
C59 C60 H60 121 . . ?
C81 C80 N14A 120.4(9) . . ?
C81 C80 H80 119.8 . . ?
N14A C80 H80 119.8 . . ?
C68 C69 C70 119.5(9) . . ?
C68 C69 H69 120.2 . . ?
C70 C69 H69 120.2 . . ?
C106 C105 C104 119.5(8) . . ?
C106 C105 H105 120.2 . . ?
C104 C105 H105 120.2 . . ?
C72 C73 C68 120.1(10) . . ?
C72 C73 H73 119.9 . . ?
C68 C73 H73 119.9 . . ?
C53 C52 C51 119.3(10) . . ?
C53 C52 H52 120.3 . . ?
C51 C52 H52 120.3 . . ?
C72 C71 C70 119.4(9) . . ?
C72 C71 H71 120.3 . . ?
C70 C71 H71 120.3 . . ?
C105 C106 C107 119.0(9) . . ?
C105 C106 H106 120.5 . . ?
C107 C106 H106 120.5 . . ?
C20 C19 C18 117.8(8) . . ?
C20 C19 H19 121.1 . . ?
C18 C19 H19 121.1 . . ?
C41 C42 C43 120.7(7) . . ?
C41 C42 H42 119.6 . . ?
C43 C42 H42 119.6 . . ?
C25 C26 C27 119.1(8) . . ?
C25 C26 H26 120.5 . . ?
C27 C26 H26 120.5 . . ?
C49 C48 C47 120.6(9) . . ?
C49 C48 H48 119.7 . . ?
C47 C48 H48 119.7 . . ?
C38 C39 C34 120.9(9) . . ?
C38 C39 H39 119.6 . . ?
C34 C39 H39 119.6 . . ?
C21 C20 C19 120.8(8) . . ?
C21 C20 H20 119.6 . . ?
C19 C20 H20 119.6 . . ?
C26 C25 C24 122.0(8) . . ?
C26 C25 H25 119 . . ?
C24 C25 H25 119 . . ?
C97 C98 C99 120.6(8) . . ?
C97 C98 H98 119.7 . . ?
C99 C98 H98 119.7 . . ?
C58 C59 C60 122.6(8) . . ?
C58 C59 H59 118.7 . . ?
C60 C59 H59 118.7 . . ?
C36 C37 C38 119.7(9) . . ?
C36 C37 H37 120.2 . . ?
C38 C37 H37 120.2 . . ?
C112 C111 C110 121.1(11) . . ?
C112 C111 H111 119.5 . . ?
C110 C111 H111 119.5 . . ?
C20 C21 C22 119.8(9) . . ?
C20 C21 H21 120.1 . . ?
C22 C21 H21 120.1 . . ?
C112 C113 C108 123.4(10) . . ?
C112 C113 H113 118.3 . . ?
C108 C113 H113 118.3 . . ?
C71 C70 C69 118.9(10) . . ?
C71 C70 H70 120.6 . . ?
C69 C70 H70 120.6 . . ?
C73 C72 C71 122.0(10) . . ?
C73 C72 H72 119 . . ?
C71 C72 H72 119 . . ?
C100 C99 C98 120.8(8) . . ?
C100 C99 H99 119.6 . . ?
C98 C99 H99 119.6 . . ?
C111 C110 C109 118.0(10) . . ?
C111 C110 H110 121 . . ?
C109 C110 H110 121 . . ?
C54 C55 C56 116.5(10) . . ?
C54 C55 H55 121.7 . . ?
C56 C55 H55 121.7 . . ?
C65 C64 C63 118.2(8) . . ?
C65 C64 H64 120.9 . . ?
C63 C64 H64 120.9 . . ?
C55 C54 C53 120.8(10) . . ?
C55 C54 H54 119.6 . . ?
C53 C54 H54 119.6 . . ?
C64 C63 N13 122.4(8) . . ?
C64 C63 H63 118.8 . . ?
N13 C63 H63 118.8 . . ?
C52 C53 C54 121.2(11) . . ?
C52 C53 H53 119.4 . . ?
C54 C53 H53 119.4 . . ?
C113 C112 C111 118.7(11) . . ?
C113 C112 H112 120.7 . . ?
C111 C112 H112 120.7 . . ?
C46 C47 C48 119.4(11) . . ?
C46 C47 H47 120.3 . . ?
C48 C47 H47 120.3 . . ?
C50 N12 C46 117.2(10) . . ?
C39 C38 C37 120.4(10) . . ?
C39 C38 H38 119.8 . . ?
C37 C38 H38 119.8 . . ?
C47 C46 N12 121.5(11) . . ?
C47 C46 H46 119.3 . . ?
N12 C46 H46 119.3 . . ?
Re2 N6 Cu1 165.9(3) . . ?
C1L N1L C5LA 120 . . ?
C1L N1L Re2 121.2(6) . . ?
C5LA N1L Re2 118.8(6) . . ?
N1L C1L C2L 120 . . ?
N1L C1L H1L 120 . . ?
C2L C1L H1L 120 . . ?
C3L C2L C1L 120 . . ?
C3L C2L H2L 120 . . ?
C1L C2L H2L 120 . . ?
C2L C3L C4L 120 . . ?
C2L C3L H3L 120 . . ?
C4L C3L H3L 120 . . ?
C5LA C4L C3L 120 . . ?
C5LA C4L C6LA 119.6(13) . . ?
C3L C4L C6LA 120.4(13) . . ?
C4L C5LA N1L 120 . . ?
C4L C5LA H5L 120 . . ?
N1L C5LA H5L 120 . . ?
C79 C74 C75 117.2(9) . . ?
C79 C74 P4 115.8(7) . . ?
C75 C74 P4 126.3(8) . . ?
C74 C75 C76 122.1(11) . . ?
C74 C75 H75 119 . . ?
C76 C75 H75 119 . . ?
C77 C76 C75 119.7(11) . . ?
C77 C76 H76 120.1 . . ?
C75 C76 H76 120.1 . . ?
C76 C77 C78 120.7(13) . . ?
C76 C77 H77 119.7 . . ?
C78 C77 H77 119.7 . . ?
C79 C78 C77 117.1(13) . . ?
C79 C78 H78 121.4 . . ?
C77 C78 H78 121.4 . . ?
C74 C79 C78 123.0(12) . . ?
C74 C79 H79 118.5 . . ?
C78 C79 H79 118.5 . . ?
N2LA C6LA C4L 171(3) . . ?
C5LB O1L Re2 116(2) . . ?
C5LB O1L H1LA 110(4) . . ?
Re2 O1L H1LA 117(10) . . ?
O1L C5LB H5L1 109.5 . . ?
O1L C5LB H5L2 109.5 . . ?
H5L1 C5LB H5L2 109.5 . . ?
O1L C5LB H5L3 109.5 . . ?
H5L1 C5LB H5L3 109.5 . . ?
H5L2 C5LB H5L3 109.5 . . ?
C5M N1M C1M 120 . . ?
C5M N1M Re2 121.3(9) . . ?
C1M N1M Re2 117.3(9) . . ?
C4M C5M N1M 120 . . ?
C4M C5M H5M 120 . . ?
N1M C5M H5M 120 . . ?
C3M C4M C5M 120 . . ?
C3M C4M C6LB 136.7(16) . . ?
C5M C4M C6LB 103.3(16) . . ?
C4M C3M C2M 120 . . ?
C4M C3M H3M 120 . . ?
C2M C3M H3M 120 . . ?
C3M C2M C1M 120 . . ?
C3M C2M H2M 120 . . ?
C1M C2M H2M 120 . . ?
C2M C1M N1M 120 . . ?
C2M C1M H1M 120 . . ?
N1M C1M H1M 120 . . ?
N2LB C6LB C4M 157(3) . . ?
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
Re2 N6 1.678(5) . ?
Re2 C9 2.092(6) . ?
Re2 C8 2.101(6) . ?
Re2 C10 2.109(7) . ?
Re2 C7 2.122(7) 2_666 ?
Re2 O1L 2.434(9) . ?
Re2 N1M 2.436(7) . ?
Re2 N1L 2.441(6) . ?
Re1 N1 1.656(6) . ?
Re1 C4 2.090(7) . ?
Re1 C2 2.099(6) . ?
Re1 C3 2.109(7) 2_666 ?
Re1 P1 2.4195(18) . ?
Re1 N5 2.422(6) . ?
Cu1 N6 1.982(5) . ?
Cu1 N7 2.005(5) . ?
Cu1 N2 2.006(5) . ?
Cu1 P2 2.2388(19) . ?
Cu2 N8 1.992(5) . ?
Cu2 N3 2.020(5) . ?
Cu2 P4 2.262(2) . ?
Cu2 P3 2.263(2) . ?
Cu3 N9 1.987(5) . ?
Cu3 N1 2.007(6) . ?
Cu3 P6 2.246(2) . ?
Cu3 P5 2.265(2) . ?
P2 C33 1.828(7) . ?
P2 C34 1.831(7) . ?
P2 C40 1.837(6) . ?
P5 C91 1.811(7) . ?
P5 C84 1.821(7) . ?
P5 C85 1.837(7) . ?
P1 C23 1.817(7) . ?
P1 C16 1.821(7) . ?
P1 C17 1.826(7) . ?
P6 C101 1.820(7) . ?
P6 C102 1.836(8) . ?
P6 C108 1.840(8) . ?
P4 C74 1.803(8) . ?
P4 C67 1.821(7) . ?
P4 C68 1.838(7) . ?
P3 C50 1.802(8) . ?
P3 C51 1.825(7) . ?
P3 C57 1.826(8) . ?
N2 C2 1.159(7) . ?
N7 C7 1.151(8) . ?
N8 C8 1.145(7) . ?
N3 C3 1.159(8) . ?
N9 C9 1.144(8) . ?
N5 C12 1.334(8) . ?
N5 C16 1.351(8) . ?
C89 C88 1.371(8) . ?
C89 C90 1.376(8) . ?
C89 H89 0.95 . ?
C86 C87 1.315(8) . ?
C86 C85 1.340(8) . ?
C86 H86 0.95 . ?
C33 C32 1.370(9) . ?
C33 N11 1.394(9) . ?
C90 C85 1.386(8) . ?
C90 H90 0.95 . ?
C4 N4 1.153(8) . ?
C16 C15 1.402(9) . ?
C32 C31 1.402(9) . ?
C32 H32 0.95 . ?
C40 C41 1.351(9) . ?
C40 C45 1.359(8) . ?
C23 C28 1.376(8) . ?
C23 C24 1.397(9) . ?
C45 C44 1.370(9) . ?
C45 H45 0.95 . ?
C34 C39 1.359(10) . ?
C34 C35 1.394(9) . ?
C10 N10 1.169(8) . ?
C17 C18 1.365(9) . ?
C17 C22 1.373(10) . ?
N11 C29 1.414(9) . ?
C67 C66 1.368(9) . ?
C67 N13 1.375(10) . ?
C88 C87 1.395(9) . ?
C88 H88 0.95 . ?
C93 C94 1.366(10) . ?
C93 C92 1.413(9) . ?
C93 H93 0.95 . ?
C31 C30 1.380(10) . ?
C31 H31 0.95 . ?
C66 C65 1.367(10) . ?
C66 H66 0.95 . ?
C35 C36 1.386(10) . ?
C35 H35 0.95 . ?
C28 C27 1.369(9) . ?
C28 H28 0.95 . ?
C15 C14 1.373(10) . ?
C15 H15 0.95 . ?
C87 H87 0.95 . ?
C83 C82 1.388(10) . ?
C83 C84 1.390(10) . ?
C83 H83 0.95 . ?
C12 C13 1.382(10) . ?
C12 H12 0.95 . ?
C49 C48 1.372(11) . ?
C49 C50 1.378(10) . ?
C49 H49 0.95 . ?
C30 C29 1.385(11) . ?
C30 H30 0.95 . ?
C91 C96 1.367(9) . ?
C91 C92 1.393(9) . ?
N14A C80 1.426(10) . ?
N14A C84 1.433(9) . ?
C92 H92 0.95 . ?
C27 C26 1.377(11) . ?
C27 H27 0.95 . ?
C102 C107 1.351(10) . ?
C102 C103 1.386(10) . ?
C108 C113 1.339(10) . ?
C108 C109 1.367(10) . ?
N16 C101 1.414(10) . ?
N16 C97 1.424(9) . ?
C101 C100 1.362(9) . ?
C44 C43 1.345(10) . ?
C44 H44 0.95 . ?
C103 C104 1.377(11) . ?
C103 H103 0.95 . ?
C107 C106 1.390(10) . ?
C107 H107 0.95 . ?
C96 C95 1.395(9) . ?
C96 H96 0.95 . ?
C13 C14 1.374(11) . ?
C13 H13 0.95 . ?
C41 C42 1.376(9) . ?
C41 H41 0.95 . ?
C100 C99 1.354(10) . ?
C100 H100 0.95 . ?
C57 C58 1.349(9) . ?
C57 C62 1.386(10) . ?
C43 C42 1.384(10) . ?
C43 H43 0.95 . ?
C56 C51 1.368(10) . ?
C56 C55 1.399(11) . ?
C56 H56 0.95 . ?
C82 C81 1.355(12) . ?
C82 H82 0.95 . ?
C22 C21 1.367(10) . ?
C22 H22 0.95 . ?
C62 C61 1.392(10) . ?
C62 H62 0.95 . ?
C65 C64 1.357(10) . ?
C65 H65 0.95 . ?
C68 C73 1.364(10) . ?
C68 C69 1.384(11) . ?
C24 C25 1.373(10) . ?
C24 H24 0.95 . ?
C51 C52 1.356(10) . ?
C109 C110 1.409(11) . ?
C109 H109 0.95 . ?
C29 H29 0.95 . ?
C58 C59 1.343(11) . ?
C58 H58 0.95 . ?
C81 C80 1.364(11) . ?
C81 H81 0.95 . ?
C94 C95 1.382(10) . ?
C94 H94 0.95 . ?
C104 C105 1.383(11) . ?
C104 H104 0.95 . ?
C36 C37 1.364(11) . ?
C36 H36 0.95 . ?
C50 N12 1.406(11) . ?
C14 H14 0.95 . ?
C18 C19 1.387(10) . ?
C18 H18 0.95 . ?
C95 H95 0.95 . ?
N13 C63 1.387(11) . ?
C97 C98 1.375(11) . ?
C97 H97 0.95 . ?
C61 C60 1.358(10) . ?
C61 H61 0.95 . ?
C60 C59 1.393(12) . ?
C60 H60 0.95 . ?
C80 H80 0.95 . ?
C69 C70 1.397(10) . ?
C69 H69 0.95 . ?
C105 C106 1.374(11) . ?
C105 H105 0.95 . ?
C73 C72 1.351(11) . ?
C73 H73 0.95 . ?
C52 C53 1.350(12) . ?
C52 H52 0.95 . ?
C71 C72 1.354(13) . ?
C71 C70 1.396(13) . ?
C71 H71 0.95 . ?
C106 H106 0.95 . ?
C19 C20 1.380(12) . ?
C19 H19 0.95 . ?
C42 H42 0.95 . ?
C26 C25 1.363(11) . ?
C26 H26 0.95 . ?
C48 C47 1.379(12) . ?
C48 H48 0.95 . ?
C39 C38 1.356(12) . ?
C39 H39 0.95 . ?
C20 C21 1.359(12) . ?
C20 H20 0.95 . ?
C25 H25 0.95 . ?
C98 C99 1.391(12) . ?
C98 H98 0.95 . ?
C59 H59 0.95 . ?
C37 C38 1.389(13) . ?
C37 H37 0.95 . ?
C111 C112 1.357(14) . ?
C111 C110 1.390(13) . ?
C111 H111 0.95 . ?
C21 H21 0.95 . ?
C113 C112 1.337(12) . ?
C113 H113 0.95 . ?
C70 H70 0.95 . ?
C72 H72 0.95 . ?
C99 H99 0.95 . ?
C110 H110 0.95 . ?
C55 C54 1.376(14) . ?
C55 H55 0.95 . ?
C64 C63 1.364(11) . ?
C64 H64 0.95 . ?
C54 C53 1.388(14) . ?
C54 H54 0.95 . ?
C63 H63 0.95 . ?
C53 H53 0.95 . ?
C112 H112 0.95 . ?
C47 C46 1.367(14) . ?
C47 H47 0.95 . ?
N12 C46 1.426(13) . ?
C38 H38 0.95 . ?
C46 H46 0.95 . ?
N1L C1L 1.39 . ?
N1L C5LA 1.39 . ?
C1L C2L 1.39 . ?
C1L H1L 0.95 . ?
C2L C3L 1.39 . ?
C2L H2L 0.95 . ?
C3L C4L 1.39 . ?
C3L H3L 0.95 . ?
C4L C5LA 1.39 . ?
C4L C6LA 1.458(8) . ?
C5LA H5L 0.95 . ?
C74 C79 1.357(12) . ?
C74 C75 1.372(10) . ?
C75 C76 1.386(13) . ?
C75 H75 0.95 . ?
C76 C77 1.343(15) . ?
C76 H76 0.95 . ?
C77 C78 1.407(15) . ?
C77 H77 0.95 . ?
C78 C79 1.397(14) . ?
C78 H78 0.95 . ?
C79 H79 0.95 . ?
C6LA N2LA 1.144(8) . ?
O1L C5LB 1.46(5) . ?
O1L H1LA 0.950(11) . ?
C5LB H5L1 0.98 . ?
C5LB H5L2 0.98 . ?
C5LB H5L3 0.98 . ?
N1M C5M 1.39 . ?
N1M C1M 1.39 . ?
C5M C4M 1.39 . ?
C5M H5M 0.95 . ?
C4M C3M 1.39 . ?
C4M C6LB 1.445(9) . ?
C3M C2M 1.39 . ?
C3M H3M 0.95 . ?
C2M C1M 1.39 . ?
C2M H2M 0.95 . ?
C1M H1M 0.95 . ?
C6LB N2LB 1.151(9) . ?
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
C34 P2 C33 C32 161.6(5) . . . . ?
C40 P2 C33 C32 -93.9(5) . . . . ?
Cu1 P2 C33 C32 35.3(6) . . . . ?
C34 P2 C33 N11 -12.6(6) . . . . ?
C40 P2 C33 N11 91.9(6) . . . . ?
Cu1 P2 C33 N11 -138.9(5) . . . . ?
C88 C89 C90 C85 -1.6(10) . . . . ?
C87 C86 C85 C90 -2.4(10) . . . . ?
C87 C86 C85 P5 -176.3(5) . . . . ?
C89 C90 C85 C86 1.9(10) . . . . ?
C89 C90 C85 P5 175.6(5) . . . . ?
C91 P5 C85 C86 48.0(6) . . . . ?
C84 P5 C85 C86 -63.6(6) . . . . ?
Cu3 P5 C85 C86 166.6(4) . . . . ?
C91 P5 C85 C90 -126.0(6) . . . . ?
C84 P5 C85 C90 122.4(6) . . . . ?
Cu3 P5 C85 C90 -7.3(6) . . . . ?
C12 N5 C16 C15 -1.0(10) . . . . ?
Re1 N5 C16 C15 171.8(5) . . . . ?
C12 N5 C16 P1 -179.9(5) . . . . ?
Re1 N5 C16 P1 -7.1(4) . . . . ?
C23 P1 C16 N5 -113.4(5) . . . . ?
C17 P1 C16 N5 132.6(5) . . . . ?
Re1 P1 C16 N5 7.0(4) . . . . ?
C23 P1 C16 C15 67.8(7) . . . . ?
C17 P1 C16 C15 -46.2(7) . . . . ?
Re1 P1 C16 C15 -171.8(7) . . . . ?
N11 C33 C32 C31 1.6(10) . . . . ?
P2 C33 C32 C31 -172.6(5) . . . . ?
C33 P2 C40 C41 -22.8(7) . . . . ?
C34 P2 C40 C41 84.0(7) . . . . ?
Cu1 P2 C40 C41 -148.5(6) . . . . ?
C33 P2 C40 C45 162.9(6) . . . . ?
C34 P2 C40 C45 -90.3(6) . . . . ?
Cu1 P2 C40 C45 37.2(6) . . . . ?
C16 P1 C23 C28 126.8(6) . . . . ?
C17 P1 C23 C28 -119.4(6) . . . . ?
Re1 P1 C23 C28 27.3(6) . . . . ?
C16 P1 C23 C24 -53.0(7) . . . . ?
C17 P1 C23 C24 60.8(7) . . . . ?
Re1 P1 C23 C24 -152.5(5) . . . . ?
C41 C40 C45 C44 -3.7(11) . . . . ?
P2 C40 C45 C44 170.6(6) . . . . ?
C33 P2 C34 C39 89.6(8) . . . . ?
C40 P2 C34 C39 -17.7(8) . . . . ?
Cu1 P2 C34 C39 -146.5(7) . . . . ?
C33 P2 C34 C35 -92.8(6) . . . . ?
C40 P2 C34 C35 159.9(6) . . . . ?
Cu1 P2 C34 C35 31.2(6) . . . . ?
C23 P1 C17 C18 -153.7(6) . . . . ?
C16 P1 C17 C18 -37.5(7) . . . . ?
Re1 P1 C17 C18 61.9(7) . . . . ?
C23 P1 C17 C22 29.4(7) . . . . ?
C16 P1 C17 C22 145.6(6) . . . . ?
Re1 P1 C17 C22 -115.0(6) . . . . ?
C32 C33 N11 C29 -1.7(10) . . . . ?
P2 C33 N11 C29 172.4(5) . . . . ?
C74 P4 C67 C66 -127.4(7) . . . . ?
C68 P4 C67 C66 122.2(7) . . . . ?
Cu2 P4 C67 C66 -3.9(8) . . . . ?
C74 P4 C67 N13 52.3(8) . . . . ?
C68 P4 C67 N13 -58.1(8) . . . . ?
Cu2 P4 C67 N13 175.8(6) . . . . ?
C90 C89 C88 C87 1.9(10) . . . . ?
C33 C32 C31 C30 0.3(10) . . . . ?
N13 C67 C66 C65 -1.4(13) . . . . ?
P4 C67 C66 C65 178.3(6) . . . . ?
C39 C34 C35 C36 -1.5(12) . . . . ?
P2 C34 C35 C36 -179.3(6) . . . . ?
C24 C23 C28 C27 0.6(11) . . . . ?
P1 C23 C28 C27 -179.2(6) . . . . ?
N5 C16 C15 C14 -1.5(10) . . . . ?
P1 C16 C15 C14 177.2(6) . . . . ?
C85 C86 C87 C88 2.7(11) . . . . ?
C89 C88 C87 C86 -2.5(11) . . . . ?
C16 N5 C12 C13 1.5(10) . . . . ?
Re1 N5 C12 C13 -167.5(5) . . . . ?
C32 C31 C30 C29 -2.1(10) . . . . ?
C84 P5 C91 C96 -42.7(7) . . . . ?
C85 P5 C91 C96 -152.6(6) . . . . ?
Cu3 P5 C91 C96 85.9(6) . . . . ?
C84 P5 C91 C92 147.2(6) . . . . ?
C85 P5 C91 C92 37.3(6) . . . . ?
Cu3 P5 C91 C92 -84.1(6) . . . . ?
C96 C91 C92 C93 0.7(11) . . . . ?
P5 C91 C92 C93 171.0(6) . . . . ?
C94 C93 C92 C91 -0.2(11) . . . . ?
C23 C28 C27 C26 0.3(12) . . . . ?
C82 C83 C84 N14A -0.8(11) . . . . ?
C82 C83 C84 P5 -178.7(6) . . . . ?
C80 N14A C84 C83 0.0(10) . . . . ?
C80 N14A C84 P5 178.1(5) . . . . ?
C91 P5 C84 C83 -40.1(7) . . . . ?
C85 P5 C84 C83 68.2(7) . . . . ?
Cu3 P5 C84 C83 -164.2(5) . . . . ?
C91 P5 C84 N14A 141.9(5) . . . . ?
C85 P5 C84 N14A -109.8(5) . . . . ?
Cu3 P5 C84 N14A 17.8(6) . . . . ?
C101 P6 C102 C107 -40.4(7) . . . . ?
C108 P6 C102 C107 -148.9(6) . . . . ?
Cu3 P6 C102 C107 85.3(6) . . . . ?
C101 P6 C102 C103 144.9(6) . . . . ?
C108 P6 C102 C103 36.4(7) . . . . ?
Cu3 P6 C102 C103 -89.4(6) . . . . ?
C101 P6 C108 C113 -23.6(8) . . . . ?
C102 P6 C108 C113 84.0(8) . . . . ?
Cu3 P6 C108 C113 -151.7(7) . . . . ?
C101 P6 C108 C109 154.3(7) . . . . ?
C102 P6 C108 C109 -98.1(7) . . . . ?
Cu3 P6 C108 C109 26.2(8) . . . . ?
C97 N16 C101 C100 -0.6(11) . . . . ?
C97 N16 C101 P6 179.8(6) . . . . ?
C102 P6 C101 C100 -42.7(7) . . . . ?
C108 P6 C101 C100 65.1(7) . . . . ?
Cu3 P6 C101 C100 -166.9(6) . . . . ?
C102 P6 C101 N16 136.9(6) . . . . ?
C108 P6 C101 N16 -115.2(6) . . . . ?
Cu3 P6 C101 N16 12.8(7) . . . . ?
C40 C45 C44 C43 3.1(12) . . . . ?
C107 C102 C103 C104 -0.4(12) . . . . ?
P6 C102 C103 C104 174.2(6) . . . . ?
C103 C102 C107 C106 0.0(12) . . . . ?
P6 C102 C107 C106 -174.6(6) . . . . ?
C92 C91 C96 C95 -0.7(11) . . . . ?
P5 C91 C96 C95 -170.9(6) . . . . ?
N5 C12 C13 C14 0.4(11) . . . . ?
C45 C40 C41 C42 2.6(12) . . . . ?
P2 C40 C41 C42 -171.4(6) . . . . ?
N16 C101 C100 C99 0.6(12) . . . . ?
P6 C101 C100 C99 -179.8(6) . . . . ?
C50 P3 C57 C58 64.2(7) . . . . ?
C51 P3 C57 C58 171.1(7) . . . . ?
Cu2 P3 C57 C58 -63.4(7) . . . . ?
C50 P3 C57 C62 -119.3(7) . . . . ?
C51 P3 C57 C62 -12.4(8) . . . . ?
Cu2 P3 C57 C62 113.2(6) . . . . ?
C45 C44 C43 C42 -1.3(13) . . . . ?
C84 C83 C82 C81 1.0(12) . . . . ?
C18 C17 C22 C21 2.1(12) . . . . ?
P1 C17 C22 C21 179.1(7) . . . . ?
C58 C57 C62 C61 1.2(12) . . . . ?
P3 C57 C62 C61 -175.3(6) . . . . ?
C67 C66 C65 C64 2.9(14) . . . . ?
C74 P4 C68 C73 -44.5(8) . . . . ?
C67 P4 C68 C73 62.1(8) . . . . ?
Cu2 P4 C68 C73 -169.7(6) . . . . ?
C74 P4 C68 C69 139.5(6) . . . . ?
C67 P4 C68 C69 -113.9(6) . . . . ?
Cu2 P4 C68 C69 14.2(7) . . . . ?
C28 C23 C24 C25 -0.7(12) . . . . ?
P1 C23 C24 C25 179.0(7) . . . . ?
C55 C56 C51 C52 0.9(12) . . . . ?
C55 C56 C51 P3 -173.0(6) . . . . ?
C50 P3 C51 C52 30.4(7) . . . . ?
C57 P3 C51 C52 -75.7(7) . . . . ?
Cu2 P3 C51 C52 158.0(6) . . . . ?
C50 P3 C51 C56 -155.8(6) . . . . ?
C57 P3 C51 C56 98.2(6) . . . . ?
Cu2 P3 C51 C56 -28.1(7) . . . . ?
C113 C108 C109 C110 -0.5(14) . . . . ?
P6 C108 C109 C110 -178.5(7) . . . . ?
C31 C30 C29 N11 2.0(11) . . . . ?
C33 N11 C29 C30 -0.1(10) . . . . ?
C62 C57 C58 C59 0.2(13) . . . . ?
P3 C57 C58 C59 176.9(7) . . . . ?
C83 C82 C81 C80 -0.4(14) . . . . ?
C92 C93 C94 C95 -0.3(12) . . . . ?
C102 C103 C104 C105 0.1(14) . . . . ?
C34 C35 C36 C37 -1.2(13) . . . . ?
C48 C49 C50 N12 4.6(14) . . . . ?
C48 C49 C50 P3 -177.9(7) . . . . ?
C51 P3 C50 C49 97.7(7) . . . . ?
C57 P3 C50 C49 -158.2(7) . . . . ?
Cu2 P3 C50 C49 -30.0(8) . . . . ?
C51 P3 C50 N12 -84.9(9) . . . . ?
C57 P3 C50 N12 19.2(9) . . . . ?
Cu2 P3 C50 N12 147.5(8) . . . . ?
C16 C15 C14 C13 3.4(11) . . . . ?
C12 C13 C14 C15 -2.9(12) . . . . ?
C22 C17 C18 C19 -2.7(12) . . . . ?
P1 C17 C18 C19 -179.7(6) . . . . ?
C93 C94 C95 C96 0.3(12) . . . . ?
C91 C96 C95 C94 0.2(12) . . . . ?
C66 C67 N13 C63 0.7(14) . . . . ?
P4 C67 N13 C63 -179.1(8) . . . . ?
C101 N16 C97 C98 1.1(12) . . . . ?
C57 C62 C61 C60 -0.7(12) . . . . ?
C62 C61 C60 C59 -1.1(13) . . . . ?
C82 C81 C80 N14A -0.4(14) . . . . ?
C84 N14A C80 C81 0.6(12) . . . . ?
C73 C68 C69 C70 0.3(13) . . . . ?
P4 C68 C69 C70 176.4(6) . . . . ?
C103 C104 C105 C106 0.5(14) . . . . ?
C69 C68 C73 C72 -1.3(13) . . . . ?
P4 C68 C73 C72 -177.2(7) . . . . ?
C56 C51 C52 C53 -0.3(13) . . . . ?
P3 C51 C52 C53 173.4(7) . . . . ?
C104 C105 C106 C107 -0.9(14) . . . . ?
C102 C107 C106 C105 0.7(13) . . . . ?
C17 C18 C19 C20 2.1(13) . . . . ?
C40 C41 C42 C43 -0.8(14) . . . . ?
C44 C43 C42 C41 0.1(14) . . . . ?
C28 C27 C26 C25 -1.1(13) . . . . ?
C50 C49 C48 C47 -1.0(15) . . . . ?
C35 C34 C39 C38 2.5(15) . . . . ?
P2 C34 C39 C38 -179.9(9) . . . . ?
C18 C19 C20 C21 -1.0(14) . . . . ?
C27 C26 C25 C24 0.9(15) . . . . ?
C23 C24 C25 C26 -0.1(14) . . . . ?
N16 C97 C98 C99 -1.7(13) . . . . ?
C57 C58 C59 C60 -2.0(15) . . . . ?
C61 C60 C59 C58 2.5(15) . . . . ?
C35 C36 C37 C38 3.0(16) . . . . ?
C19 C20 C21 C22 0.5(15) . . . . ?
C17 C22 C21 C20 -1.1(14) . . . . ?
C109 C108 C113 C112 -1.5(15) . . . . ?
P6 C108 C113 C112 176.4(8) . . . . ?
C72 C71 C70 C69 -1.1(15) . . . . ?
C68 C69 C70 C71 0.9(13) . . . . ?
C68 C73 C72 C71 1.2(15) . . . . ?
C70 C71 C72 C73 0.0(16) . . . . ?
C101 C100 C99 C98 -1.2(13) . . . . ?
C97 C98 C99 C100 1.8(14) . . . . ?
C112 C111 C110 C109 -3.2(17) . . . . ?
C108 C109 C110 C111 2.8(15) . . . . ?
C51 C56 C55 C54 -0.7(13) . . . . ?
C66 C65 C64 C63 -3.6(16) . . . . ?
C56 C55 C54 C53 -0.1(15) . . . . ?
C65 C64 C63 N13 3.0(18) . . . . ?
C67 N13 C63 C64 -1.5(17) . . . . ?
C51 C52 C53 C54 -0.6(15) . . . . ?
C55 C54 C53 C52 0.8(17) . . . . ?
C108 C113 C112 C111 1.1(18) . . . . ?
C110 C111 C112 C113 1.3(19) . . . . ?
C49 C48 C47 C46 -3.9(19) . . . . ?
C49 C50 N12 C46 -3.2(16) . . . . ?
P3 C50 N12 C46 179.4(9) . . . . ?
C34 C39 C38 C37 -0.7(19) . . . . ?
C36 C37 C38 C39 -2.1(19) . . . . ?
C48 C47 C46 N12 5(2) . . . . ?
C50 N12 C46 C47 -2(2) . . . . ?
C9 Re2 N6 Cu1 49.4(12) . . . . ?
C8 Re2 N6 Cu1 -133.9(12) . . . . ?
C10 Re2 N6 Cu1 136.2(12) . . . . ?
C7 Re2 N6 Cu1 -45.5(12) 2_666 . . . ?
C5LA N1L C1L C2L 0 . . . . ?
Re2 N1L C1L C2L 179.3(9) . . . . ?
N1L C1L C2L C3L 0 . . . . ?
C1L C2L C3L C4L 0 . . . . ?
C2L C3L C4L C5LA 0 . . . . ?
C2L C3L C4L C6LA -179.9(3) . . . . ?
C3L C4L C5LA N1L 0 . . . . ?
C6LA C4L C5LA N1L 179.9(3) . . . . ?
C1L N1L C5LA C4L 0 . . . . ?
Re2 N1L C5LA C4L -179.3(9) . . . . ?
C67 P4 C74 C79 57.3(9) . . . . ?
C68 P4 C74 C79 165.0(8) . . . . ?
Cu2 P4 C74 C79 -69.1(9) . . . . ?
C67 P4 C74 C75 -132.2(8) . . . . ?
C68 P4 C74 C75 -24.5(9) . . . . ?
Cu2 P4 C74 C75 101.4(8) . . . . ?
C79 C74 C75 C76 -5.3(15) . . . . ?
P4 C74 C75 C76 -175.7(7) . . . . ?
C74 C75 C76 C77 4.5(17) . . . . ?
C75 C76 C77 C78 -1(2) . . . . ?
C76 C77 C78 C79 -1(2) . . . . ?
C75 C74 C79 C78 3.0(19) . . . . ?
P4 C74 C79 C78 174.4(11) . . . . ?
C77 C78 C79 C74 0(2) . . . . ?
C1M N1M C5M C4M 0 . . . . ?
Re2 N1M C5M C4M -166.2(12) . . . . ?
N1M C5M C4M C3M 0 . . . . ?
N1M C5M C4M C6LB 179.8(2) . . . . ?
C5M C4M C3M C2M 0 . . . . ?
C6LB C4M C3M C2M -179.7(4) . . . . ?
C4M C3M C2M C1M 0 . . . . ?
C3M C2M C1M N1M 0 . . . . ?
C5M N1M C1M C2M 0 . . . . ?
Re2 N1M C1M C2M 166.7(11) . . . . ?
C3M C4M C6LB N2LB -1.6(18) . . . . ?
C5M C4M C6LB N2LB 178.6(16) . . . . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 -0.683 0.500 1582.0 364.2 '20 C1O1H4'
