#------------------------------------------------------------------------------
#$Date: 2019-11-08 01:18:23 +0200 (Fri, 08 Nov 2019) $
#$Revision: 224465 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/96/7049672.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_7049672
loop_
_publ_author_name
'Arumugam, Ramar'
'Shankar, Bhaskaran'
'Soumya, K. R.'
'Sathiyendiran, Malaichamy'
_publ_section_title
;
 fac-Re(CO)₃-based neutral heteroleptic tetrahedrons.
;
_journal_issue                   21
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7425
_journal_page_last               7431
_journal_paper_doi               10.1039/c8dt05065a
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety         'C148 H100 N16 O20 Re4'
_chemical_formula_sum            'C148 H100 N16 O20 Re4'
_chemical_formula_weight         3167.23
_space_group_crystal_system      orthorhombic
_space_group_IT_number           56
_space_group_name_Hall           '-P 2ab 2ac'
_space_group_name_H-M_alt        'P c c n'
_symmetry_space_group_name_Hall  '-P 2ab 2ac'
_symmetry_space_group_name_H-M   'P c c n'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2019-04-06 deposited with the CCDC.    2019-04-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.1389(13)
_cell_length_b                   24.4265(13)
_cell_length_c                   35.133(2)
_cell_measurement_reflns_used    9213
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      21.90
_cell_measurement_theta_min      2.46
_cell_volume                     16424.5(17)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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 0.999
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1705
_diffrn_reflns_av_unetI/netI     0.0865
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            128921
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.782
_diffrn_reflns_theta_min         2.203
_exptl_absorpt_coefficient_mu    2.999
_exptl_absorpt_correction_T_max  0.818
_exptl_absorpt_correction_T_min  0.795
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'Greenish yellow'
_exptl_crystal_density_diffrn    1.281
_exptl_crystal_description       Block
_exptl_crystal_F_000             6240
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.070
_refine_diff_density_max         1.247
_refine_diff_density_min         -1.088
_refine_diff_density_rms         0.125
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     847
_refine_ls_number_reflns         15653
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.1468
_refine_ls_R_factor_gt           0.0821
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0589P)²+182.6075P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1764
_refine_ls_wR_factor_ref         0.2088
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8691
_reflns_number_total             15653
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8dt05065a2.cif
_cod_data_source_block           Complex2
_cod_depositor_comments
'Adding full bibliography for 7049668--7049673.cif.'
_cod_original_cell_volume        16424.4(17)
_cod_database_code               7049672
_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   0.795
_shelx_estimated_absorpt_t_max   0.818
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-x, y+1/2, -z+1/2'
'x+1/2, -y, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'x, -y-1/2, z-1/2'
'-x-1/2, y, 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
C1 C 0.5132(9) 0.2644(8) 0.3638(5) 0.108(6) Uani 1 1 d . .
H1 H 0.515095 0.285715 0.341885 0.129 Uiso 1 1 calc R U
C2 C 0.4548(9) 0.2347(8) 0.3719(5) 0.102(6) Uani 1 1 d . .
H2 H 0.417772 0.236252 0.354798 0.122 Uiso 1 1 calc R U
C3 C 0.4471(7) 0.2020(7) 0.4043(4) 0.084(4) Uani 1 1 d . .
H3 H 0.406494 0.182220 0.409137 0.100 Uiso 1 1 calc R U
C4 C 0.5035(6) 0.2008(6) 0.4287(3) 0.061(3) Uani 1 1 d . .
C5 C 0.5616(7) 0.2304(6) 0.4207(3) 0.065(3) Uani 1 1 d . .
C6 C 0.5695(7) 0.2627(6) 0.3883(4) 0.082(4) Uani 1 1 d . .
H6 H 0.610403 0.282046 0.383481 0.098 Uiso 1 1 calc R U
C7 C 0.5745(6) 0.1856(5) 0.4756(3) 0.058(3) Uani 1 1 d . .
C8 C 0.6080(6) 0.1682(5) 0.5110(3) 0.050(3) Uani 1 1 d . .
C9 C 0.5910(7) 0.1156(5) 0.5254(3) 0.060(3) Uani 1 1 d . .
C10 C 0.6323(7) 0.0948(6) 0.5565(4) 0.073(4) Uani 1 1 d . .
H10 H 0.623954 0.059768 0.565912 0.088 Uiso 1 1 calc R U
C11 C 0.6849(7) 0.1271(6) 0.5727(4) 0.072(4) Uani 1 1 d . .
H11 H 0.712584 0.112833 0.592083 0.086 Uiso 1 1 calc R U
C12 C 0.6963(7) 0.1801(6) 0.5602(3) 0.066(4) Uani 1 1 d . .
H12 H 0.729607 0.202208 0.571832 0.079 Uiso 1 1 calc R U
C13 C 0.6577(6) 0.1990(5) 0.5306(3) 0.059(3) Uani 1 1 d . .
H13 H 0.664923 0.234911 0.522841 0.071 Uiso 1 1 calc R U
C014 C 0.6398(6) 0.4783(5) 0.7015(4) 0.061(3) Uani 1 1 d . .
C15 C 0.381(2) 0.1332(6) 0.4711(5) 0.211(18) Uani 1 1 d . .
C16 C 0.4593(6) 0.0635(5) 0.4469(4) 0.059(3) Uani 1 1 d . .
C17 C 0.3953(8) 0.0505(6) 0.5115(4) 0.072(4) Uani 1 1 d . .
C18 C 0.6810(6) 0.2361(5) 0.4486(3) 0.051(3) Uani 1 1 d . .
C19 C 0.6972(6) 0.2893(5) 0.4488(3) 0.057(3) Uani 1 1 d . .
H19 H 0.662175 0.315700 0.449148 0.069 Uiso 1 1 calc R U
C21 C 0.3542(11) 0.2961(9) 0.4602(7) 0.134(6) Uani 1 1 d . U
H21 H 0.312569 0.296399 0.446542 0.161 Uiso 1 1 calc R U
C22 C 0.4088(13) 0.3309(10) 0.4528(7) 0.134(6) Uani 1 1 d . U
C23 C 0.4688(12) 0.3296(8) 0.4711(7) 0.134(5) Uani 1 1 d . U
H23 H 0.504185 0.353200 0.463320 0.161 Uiso 1 1 calc R U
C24 C 0.7316(7) 0.1949(5) 0.4483(3) 0.063(3) Uani 1 1 d . .
H24 H 0.718883 0.158195 0.447754 0.075 Uiso 1 1 calc R U
C25 C 0.3679(9) 0.2592(7) 0.4913(5) 0.097(5) Uani 1 1 d . .
H25 H 0.333054 0.234640 0.498214 0.116 Uiso 1 1 calc R U
C26 C 0.4283(7) 0.2583(6) 0.5109(4) 0.071(4) Uani 1 1 d . .
C27 C 0.4360(5) 0.2177(5) 0.5427(4) 0.057(3) Uani 1 1 d . .
C28 C 0.4473(6) 0.1872(6) 0.6027(4) 0.067(4) Uani 1 1 d . .
C75 C 0.4824(9) 0.2924(7) 0.5032(5) 0.106(5) Uani 1 1 d . U
H75 H 0.523950 0.292310 0.516927 0.127 Uiso 1 1 calc R U
C29 C 0.4524(7) 0.1796(7) 0.6406(4) 0.078(4) Uani 1 1 d . .
H29 H 0.448721 0.209009 0.657303 0.093 Uiso 1 1 calc R U
C30 C 0.4631(8) 0.1282(8) 0.6539(4) 0.085(5) Uani 1 1 d . .
H30 H 0.467476 0.122145 0.679893 0.102 Uiso 1 1 calc R U
C31 C 0.4673(7) 0.0858(7) 0.6295(4) 0.086(5) Uani 1 1 d . .
H31 H 0.473801 0.050916 0.639549 0.103 Uiso 1 1 calc R U
C32 C 0.4624(7) 0.0912(6) 0.5909(4) 0.077(4) Uani 1 1 d . .
H32 H 0.465093 0.061057 0.574781 0.093 Uiso 1 1 calc R U
C33 C 0.4534(6) 0.1433(5) 0.5770(4) 0.054(3) Uani 1 1 d . .
C34 C 0.3494(19) 0.3661(14) 0.3987(10) 0.28(2) Uani 1 1 d . .
H34A H 0.353328 0.393080 0.378972 0.415 Uiso 1 1 calc R U
H34B H 0.346642 0.330294 0.387471 0.415 Uiso 1 1 calc R U
H34C H 0.308077 0.372881 0.413414 0.415 Uiso 1 1 calc R U
C35 C 0.4324(6) 0.2891(5) 0.5945(4) 0.074(4) Uani 1 1 d . .
H35A H 0.400163 0.288704 0.615822 0.088 Uiso 1 1 calc R U
H35B H 0.412286 0.312033 0.574809 0.088 Uiso 1 1 calc R U
C36 C 0.5018(6) 0.3143(5) 0.6075(4) 0.058(3) Uani 1 1 d . .
C37 C 0.5646(5) 0.2850(5) 0.6065(4) 0.062(3) Uani 1 1 d . .
H37 H 0.566060 0.250003 0.596195 0.075 Uiso 1 1 calc R U
C38 C 0.6233(7) 0.3085(5) 0.6208(4) 0.071(4) Uani 1 1 d . .
H38 H 0.664873 0.288771 0.620331 0.085 Uiso 1 1 calc R U
C39 C 0.6232(6) 0.3612(5) 0.6360(4) 0.064(3) Uani 1 1 d . .
H39 H 0.663765 0.376307 0.646126 0.077 Uiso 1 1 calc R U
C40 C 0.5611(7) 0.3906(5) 0.6358(4) 0.064(3) Uani 1 1 d . .
C41 C 0.5003(7) 0.3665(5) 0.6229(4) 0.066(4) Uani 1 1 d . .
H41 H 0.458217 0.385325 0.624605 0.080 Uiso 1 1 calc R U
C42 C 0.5545(7) 0.4490(5) 0.6508(4) 0.079(4) Uani 1 1 d . .
H42A H 0.537034 0.472384 0.630672 0.095 Uiso 1 1 calc R U
H42B H 0.520750 0.449528 0.671411 0.095 Uiso 1 1 calc R U
C43 C 0.6752(7) 0.4879(5) 0.6417(4) 0.072(4) Uani 1 1 d . .
C44 C 0.6823(10) 0.4907(6) 0.6020(4) 0.091(5) Uani 1 1 d . .
H44 H 0.646431 0.479806 0.585842 0.109 Uiso 1 1 calc R U
C45 C 0.7447(11) 0.5103(7) 0.5879(5) 0.100(5) Uani 1 1 d . .
H45 H 0.751060 0.513279 0.561727 0.120 Uiso 1 1 calc R U
C46 C 0.7956(10) 0.5249(6) 0.6112(5) 0.092(5) Uani 1 1 d . .
H46 H 0.837381 0.536769 0.600443 0.110 Uiso 1 1 calc R U
C47 C 0.7907(9) 0.5237(5) 0.6510(5) 0.085(4) Uani 1 1 d . .
H47 H 0.827125 0.535472 0.666575 0.101 Uiso 1 1 calc R U
C48 C 0.7271(8) 0.5036(5) 0.6662(4) 0.069(4) Uani 1 1 d . .
C49 C 0.5916(5) 0.4670(5) 0.7337(4) 0.056(3) Uani 1 1 d . .
C50 C 0.5566(8) 0.5091(6) 0.7501(5) 0.092(5) Uani 1 1 d . .
H50 H 0.565187 0.545136 0.742953 0.110 Uiso 1 1 calc R U
C51 C 0.5092(9) 0.4975(8) 0.7770(5) 0.106(6) Uani 1 1 d . .
H51 H 0.481348 0.525700 0.786300 0.127 Uiso 1 1 calc R U
C52 C 0.5000(7) 0.4468(8) 0.7912(4) 0.081(4) Uani 1 1 d . .
C53 C 0.5358(8) 0.4022(6) 0.7749(4) 0.082(4) Uani 1 1 d . .
H53 H 0.530063 0.366516 0.783608 0.098 Uiso 1 1 calc R U
C54 C 0.5798(7) 0.4147(6) 0.7451(4) 0.071(4) Uani 1 1 d . .
H54 H 0.602248 0.386335 0.732310 0.085 Uiso 1 1 calc R U
C55 C 0.4538(10) 0.3897(8) 0.8397(5) 0.123(7) Uani 1 1 d . .
H55A H 0.419076 0.390874 0.859437 0.184 Uiso 1 1 calc R U
H55B H 0.442840 0.360792 0.822207 0.184 Uiso 1 1 calc R U
H55C H 0.498839 0.383209 0.850800 0.184 Uiso 1 1 calc R U
C56 C 0.6755(8) 0.4859(6) 0.8444(4) 0.081(4) Uani 1 1 d . .
H56 H 0.679241 0.523130 0.839307 0.097 Uiso 1 1 calc R U
C57 C 0.6446(10) 0.4673(7) 0.8778(4) 0.097(5) Uani 1 1 d . .
H57 H 0.626730 0.492514 0.895064 0.116 Uiso 1 1 calc R U
C58 C 0.6400(9) 0.4139(7) 0.8856(4) 0.092(5) Uani 1 1 d . .
H58 H 0.619234 0.403518 0.908405 0.111 Uiso 1 1 calc R U
C59 C 0.6648(7) 0.3724(6) 0.8611(4) 0.076(4) Uani 1 1 d . .
H59 H 0.662034 0.335322 0.867003 0.091 Uiso 1 1 calc R U
C60 C 0.6940(7) 0.3918(5) 0.8273(3) 0.063(3) Uani 1 1 d . .
C61 C 0.7013(7) 0.4462(5) 0.8184(4) 0.069(4) Uani 1 1 d . .
C62 C 0.7456(7) 0.3993(5) 0.7708(3) 0.059(3) Uani 1 1 d . .
C63 C 0.7778(6) 0.3843(5) 0.7343(3) 0.053(3) Uani 1 1 d . .
C64 C 0.7633(7) 0.3363(5) 0.7161(3) 0.066(3) Uani 1 1 d . .
H64 H 0.728354 0.313753 0.725604 0.079 Uiso 1 1 calc R U
C65 C 0.7992(8) 0.3204(6) 0.6839(3) 0.073(4) Uani 1 1 d . .
H65 H 0.789255 0.287143 0.672191 0.088 Uiso 1 1 calc R U
C66 C 0.8495(9) 0.3540(7) 0.6693(4) 0.086(5) Uani 1 1 d . .
H66 H 0.875423 0.342714 0.648362 0.103 Uiso 1 1 calc R U
C67 C 0.8619(7) 0.4035(6) 0.6850(4) 0.074(4) Uani 1 1 d . .
H67 H 0.894254 0.426534 0.673426 0.089 Uiso 1 1 calc R U
C68 C 0.8277(7) 0.4220(7) 0.7186(4) 0.072(4) Uani 1 1 d . .
C69 C 0.7371(7) 0.3056(5) 0.7975(4) 0.066(4) Uani 1 1 d . .
C70 C 0.8046(7) 0.2873(5) 0.7995(3) 0.060(3) Uani 1 1 d . .
H70 H 0.841180 0.312256 0.800779 0.072 Uiso 1 1 calc R U
C71 C 0.6816(6) 0.2680(6) 0.7995(3) 0.064(4) Uani 1 1 d . .
H71 H 0.635791 0.280478 0.800792 0.077 Uiso 1 1 calc R U
C72 C 0.7019(9) 0.5736(6) 0.7744(4) 0.080(4) Uani 1 1 d . .
C73 C 0.7993(9) 0.5891(9) 0.7297(6) 0.111(6) Uani 1 1 d . .
C74 C 0.8217(10) 0.5464(8) 0.7939(7) 0.120(6) Uani 1 1 d . U
N1 N 0.6205(6) 0.4708(4) 0.6646(3) 0.069(3) Uani 1 1 d . .
N2 N 0.7044(5) 0.4990(4) 0.7044(3) 0.064(3) Uani 1 1 d . .
N3 N 0.7305(6) 0.4511(4) 0.7827(3) 0.062(3) Uani 1 1 d . .
N4 N 0.7218(5) 0.3633(4) 0.7971(3) 0.059(3) Uani 1 1 d . .
N5 N 0.4396(5) 0.2332(5) 0.5798(3) 0.068(3) Uani 1 1 d . .
N6 N 0.4446(5) 0.1639(4) 0.5392(3) 0.060(3) Uani 1 1 d . .
N7 N 0.6088(5) 0.2202(4) 0.4502(3) 0.050(2) Uani 1 1 d . .
N8 N 0.5126(5) 0.1726(4) 0.4632(2) 0.047(2) Uani 1 1 d . .
O1 O 0.3627(6) 0.0157(5) 0.5247(3) 0.121(5) Uani 1 1 d . .
O2 O 0.3060(6) 0.1450(6) 0.4568(4) 0.125(5) Uani 1 1 d . .
O3 O 0.4683(6) 0.0360(5) 0.4201(3) 0.093(3) Uani 1 1 d . .
O4 O 0.5421(4) 0.0845(3) 0.5119(2) 0.057(2) Uani 1 1 d . .
O5 O 0.4102(12) 0.3690(7) 0.4232(6) 0.204(9) Uani 1 1 d . .
O6 O 0.4545(7) 0.4397(6) 0.8203(3) 0.121(4) Uani 1 1 d . .
O7 O 0.8383(5) 0.4702(4) 0.7316(3) 0.088(3) Uani 1 1 d . .
O8 O 0.6580(7) 0.6065(5) 0.7852(4) 0.120(5) Uani 1 1 d . .
O9 O 0.8604(8) 0.5588(7) 0.8202(5) 0.163(6) Uani 1 1 d . U
O10 O 0.8176(9) 0.6299(5) 0.7158(5) 0.156(7) Uani 1 1 d . .
Re1 Re 0.44700(3) 0.10943(2) 0.48861(2) 0.06061(18) Uani 1 1 d . .
Re2 Re 0.76638(3) 0.52571(2) 0.75453(2) 0.0750(2) Uani 1 1 d . .
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
C2 C1 C6 119.6(15) . .
C2 C1 H1 120.2 . .
C6 C1 H1 120.2 . .
C1 C2 C3 124.1(15) . .
C1 C2 H2 117.9 . .
C3 C2 H2 117.9 . .
C4 C3 C2 115.7(15) . .
C4 C3 H3 122.1 . .
C2 C3 H3 122.1 . .
C5 C4 C3 120.2(13) . .
C5 C4 N8 109.9(10) . .
C3 C4 N8 129.9(13) . .
C4 C5 N7 106.4(10) . .
C4 C5 C6 124.1(13) . .
N7 C5 C6 129.5(12) . .
C1 C6 C5 116.2(14) . .
C1 C6 H6 121.9 . .
C5 C6 H6 121.9 . .
N8 C7 N7 111.2(10) . .
N8 C7 C8 127.8(12) . .
N7 C7 C8 121.0(11) . .
C13 C8 C9 117.9(11) . .
C13 C8 C7 124.2(11) . .
C9 C8 C7 117.8(10) . .
O4 C9 C8 124.4(10) . .
O4 C9 C10 117.9(12) . .
C8 C9 C10 117.7(12) . .
C11 C10 C9 120.2(12) . .
C11 C10 H10 119.9 . .
C9 C10 H10 119.9 . .
C12 C11 C10 120.8(12) . .
C12 C11 H11 119.6 . .
C10 C11 H11 119.6 . .
C13 C12 C11 118.4(12) . .
C13 C12 H12 120.8 . .
C11 C12 H12 120.8 . .
C12 C13 C8 124.5(12) . .
C12 C13 H13 117.7 . .
C8 C13 H13 117.7 . .
N2 C014 N1 111.9(12) . .
N2 C014 C49 125.8(12) . .
N1 C014 C49 122.2(11) . .
O2 C15 Re1 167.0(19) . .
O3 C16 Re1 177.7(11) . .
O1 C17 Re1 178.2(15) . .
C19 C18 C24 122.6(11) . .
C19 C18 N7 119.1(11) . .
C24 C18 N7 118.2(11) . .
C18 C19 C24 119.2(11) . 2_655
C18 C19 H19 120.4 . .
C24 C19 H19 120.4 2_655 .
C22 C21 C25 113(2) . .
C22 C21 H21 123.5 . .
C25 C21 H21 123.5 . .
C23 C22 C21 124(2) . .
C23 C22 O5 111(3) . .
C21 C22 O5 125(3) . .
C22 C23 C75 123(2) . .
C22 C23 H23 118.6 . .
C75 C23 H23 118.6 . .
C18 C24 C19 118.2(11) . 2_655
C18 C24 H24 120.9 . .
C19 C24 H24 120.9 2_655 .
C26 C25 C21 123.7(18) . .
C26 C25 H25 118.2 . .
C21 C25 H25 118.2 . .
C25 C26 C75 123.0(17) . .
C25 C26 C27 118.5(14) . .
C75 C26 C27 118.5(13) . .
N6 C27 N5 111.0(12) . .
N6 C27 C26 126.5(12) . .
N5 C27 C26 122.4(11) . .
C29 C28 N5 133.7(14) . .
C29 C28 C33 121.6(14) . .
N5 C28 C33 104.6(11) . .
C26 C75 C23 113.3(18) . .
C26 C75 H75 123.3 . .
C23 C75 H75 123.3 . .
C28 C29 C30 118.5(14) . .
C28 C29 H29 120.7 . .
C30 C29 H29 120.7 . .
C31 C30 C29 120.3(15) . .
C31 C30 H30 119.9 . .
C29 C30 H30 119.9 . .
C30 C31 C32 123.6(17) . .
C30 C31 H31 118.2 . .
C32 C31 H31 118.2 . .
C31 C32 C33 116.8(15) . .
C31 C32 H32 121.6 . .
C33 C32 H32 121.6 . .
C32 C33 C28 119.2(13) . .
C32 C33 N6 132.2(12) . .
C28 C33 N6 108.6(11) . .
O5 C34 H34A 109.5 . .
O5 C34 H34B 109.5 . .
H34A C34 H34B 109.5 . .
O5 C34 H34C 109.5 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
N5 C35 C36 113.4(10) . .
N5 C35 H35A 108.9 . .
C36 C35 H35A 108.9 . .
N5 C35 H35B 108.9 . .
C36 C35 H35B 108.9 . .
H35A C35 H35B 107.7 . .
C41 C36 C37 119.9(11) . .
C41 C36 C35 117.9(11) . .
C37 C36 C35 122.1(11) . .
C38 C37 C36 119.1(12) . .
C38 C37 H37 120.4 . .
C36 C37 H37 120.4 . .
C37 C38 C39 122.0(12) . .
C37 C38 H38 119.0 . .
C39 C38 H38 119.0 . .
C40 C39 C38 118.4(12) . .
C40 C39 H39 120.8 . .
C38 C39 H39 120.8 . .
C41 C40 C39 120.2(12) . .
C41 C40 C42 116.3(11) . .
C39 C40 C42 123.4(12) . .
C36 C41 C40 120.2(12) . .
C36 C41 H41 119.9 . .
C40 C41 H41 119.9 . .
N1 C42 C40 112.7(11) . .
N1 C42 H42A 109.0 . .
C40 C42 H42A 109.0 . .
N1 C42 H42B 109.0 . .
C40 C42 H42B 109.0 . .
H42A C42 H42B 107.8 . .
C48 C43 N1 105.5(13) . .
C48 C43 C44 122.8(15) . .
N1 C43 C44 131.7(14) . .
C45 C44 C43 117.3(16) . .
C45 C44 H44 121.4 . .
C43 C44 H44 121.4 . .
C46 C45 C44 120.7(17) . .
C46 C45 H45 119.7 . .
C44 C45 H45 119.7 . .
C45 C46 C47 124.3(17) . .
C45 C46 H46 117.9 . .
C47 C46 H46 117.9 . .
C46 C47 C48 116.1(16) . .
C46 C47 H47 122.0 . .
C48 C47 H47 122.0 . .
C43 C48 N2 110.6(13) . .
C43 C48 C47 118.9(14) . .
N2 C48 C47 130.4(14) . .
C50 C49 C54 120.3(13) . .
C50 C49 C014 119.4(12) . .
C54 C49 C014 120.2(11) . .
C51 C50 C49 118.3(15) . .
C51 C50 H50 120.8 . .
C49 C50 H50 120.8 . .
C50 C51 C52 123.0(15) . .
C50 C51 H51 118.5 . .
C52 C51 H51 118.5 . .
C51 C52 O6 118.8(15) . .
C51 C52 C53 119.7(14) . .
O6 C52 C53 121.5(16) . .
C54 C53 C52 115.8(14) . .
C54 C53 H53 122.1 . .
C52 C53 H53 122.1 . .
C49 C54 C53 122.3(13) . .
C49 C54 H54 118.8 . .
C53 C54 H54 118.8 . .
O6 C55 H55A 109.5 . .
O6 C55 H55B 109.5 . .
H55A C55 H55B 109.5 . .
O6 C55 H55C 109.5 . .
H55A C55 H55C 109.5 . .
H55B C55 H55C 109.5 . .
C57 C56 C61 117.8(14) . .
C57 C56 H56 121.1 . .
C61 C56 H56 121.1 . .
C58 C57 C56 121.4(13) . .
C58 C57 H57 119.3 . .
C56 C57 H57 119.3 . .
C57 C58 C59 123.7(14) . .
C57 C58 H58 118.2 . .
C59 C58 H58 118.2 . .
C60 C59 C58 114.1(13) . .
C60 C59 H59 123.0 . .
C58 C59 H59 123.0 . .
C61 C60 N4 106.0(11) . .
C61 C60 C59 124.3(12) . .
N4 C60 C59 129.7(12) . .
N3 C61 C60 109.4(11) . .
N3 C61 C56 131.8(13) . .
C60 C61 C56 118.6(13) . .
N4 C62 N3 108.8(10) . .
N4 C62 C63 125.1(11) . .
N3 C62 C63 126.0(11) . .
C64 C63 C68 120.3(12) . .
C64 C63 C62 122.6(11) . .
C68 C63 C62 117.1(11) . .
C63 C64 C65 121.8(13) . .
C63 C64 H64 119.1 . .
C65 C64 H64 119.1 . .
C66 C65 C64 119.3(14) . .
C66 C65 H65 120.4 . .
C64 C65 H65 120.4 . .
C67 C66 C65 120.7(13) . .
C67 C66 H66 119.7 . .
C65 C66 H66 119.7 . .
C66 C67 C68 122.8(14) . .
C66 C67 H67 118.6 . .
C68 C67 H67 118.6 . .
O7 C68 C67 121.0(13) . .
O7 C68 C63 123.9(12) . .
C67 C68 C63 114.9(14) . .
C70 C69 C71 119.8(11) . .
C70 C69 N4 120.8(13) . .
C71 C69 N4 119.1(11) . .
C69 C70 C71 120.1(12) . 2_655
C69 C70 H70 120.0 . .
C71 C70 H70 120.0 2_655 .
C70 C71 C69 119.8(11) 2_655 .
C70 C71 H71 120.1 2_655 .
C69 C71 H71 120.1 . .
O8 C72 Re2 175.8(13) . .
O10 C73 Re2 176.3(15) . .
O9 C74 Re2 177.8(17) . .
C014 N1 C43 107.9(11) . .
C014 N1 C42 127.0(12) . .
C43 N1 C42 125.1(12) . .
C014 N2 C48 104.0(12) . .
C014 N2 Re2 131.6(9) . .
C48 N2 Re2 124.4(9) . .
C62 N3 C61 106.5(10) . .
C62 N3 Re2 124.6(8) . .
C61 N3 Re2 127.8(8) . .
C62 N4 C60 109.1(10) . .
C62 N4 C69 125.1(10) . .
C60 N4 C69 124.4(10) . .
C27 N5 C28 109.6(11) . .
C27 N5 C35 126.4(12) . .
C28 N5 C35 123.9(12) . .
C27 N6 C33 106.0(10) . .
C27 N6 Re1 132.0(9) . .
C33 N6 Re1 122.0(8) . .
C5 N7 C7 106.2(9) . .
C5 N7 C18 123.1(10) . .
C7 N7 C18 129.9(9) . .
C7 N8 C4 106.3(10) . .
C7 N8 Re1 124.0(8) . .
C4 N8 Re1 129.0(8) . .
C9 O4 Re1 127.1(7) . .
C22 O5 C34 113(3) . .
C52 O6 C55 119.1(14) . .
C68 O7 Re2 129.0(9) . .
C15 Re1 C16 91.0(7) . .
C15 Re1 C17 91.4(11) . .
C16 Re1 C17 86.7(5) . .
C15 Re1 O4 174.4(10) . .
C16 Re1 O4 91.2(4) . .
C17 Re1 O4 93.9(5) . .
C15 Re1 N8 92.6(10) . .
C16 Re1 N8 91.8(4) . .
C17 Re1 N8 175.8(5) . .
O4 Re1 N8 82.2(3) . .
C15 Re1 N6 94.5(7) . .
C16 Re1 N6 173.9(4) . .
C17 Re1 N6 96.0(4) . .
O4 Re1 N6 83.1(3) . .
N8 Re1 N6 85.2(3) . .
C74 Re2 C72 85.7(7) . .
C74 Re2 C73 85.9(9) . .
C72 Re2 C73 82.9(6) . .
C74 Re2 O7 95.2(6) . .
C72 Re2 O7 178.9(5) . .
C73 Re2 O7 97.7(6) . .
C74 Re2 N3 94.0(7) . .
C72 Re2 N3 98.5(5) . .
C73 Re2 N3 178.6(6) . .
O7 Re2 N3 80.8(4) . .
C74 Re2 N2 176.5(6) . .
C72 Re2 N2 97.5(5) . .
C73 Re2 N2 93.0(6) . .
O7 Re2 N2 81.7(4) . .
N3 Re2 N2 87.0(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.36(2) .
C1 C6 1.38(2) .
C1 H1 0.9300 .
C2 C3 1.40(2) .
C2 H2 0.9300 .
C3 C4 1.379(16) .
C3 H3 0.9300 .
C4 C5 1.354(17) .
C4 N8 1.406(15) .
C5 N7 1.397(15) .
C5 C6 1.393(18) .
C6 H6 0.9300 .
C7 N8 1.303(14) .
C7 N7 1.395(15) .
C7 C8 1.461(16) .
C8 C13 1.395(15) .
C8 C9 1.418(16) .
C9 O4 1.294(14) .
C9 C10 1.443(16) .
C10 C11 1.401(17) .
C10 H10 0.9300 .
C11 C12 1.383(17) .
C11 H11 0.9300 .
C12 C13 1.357(16) .
C12 H12 0.9300 .
C13 H13 0.9300 .
C014 N2 1.341(15) .
C014 N1 1.359(16) .
C014 C49 1.485(17) .
C15 O2 1.54(4) .
C15 Re1 1.53(4) .
C16 O3 1.169(15) .
C16 Re1 1.860(15) .
C17 O1 1.153(16) .
C17 Re1 1.922(16) .
C18 C19 1.336(15) .
C18 C24 1.396(16) .
C18 N7 1.436(14) .
C19 C24 1.416(16) 2_655
C19 H19 0.9300 .
C21 C22 1.37(3) .
C21 C25 1.44(2) .
C21 H21 0.9300 .
C22 C23 1.32(3) .
C22 O5 1.39(3) .
C23 C75 1.47(3) .
C23 H23 0.9300 .
C24 H24 0.9300 .
C25 C26 1.34(2) .
C25 H25 0.9300 .
C26 C75 1.36(2) .
C26 C27 1.502(19) .
C27 N6 1.330(14) .
C27 N5 1.357(15) .
C28 C29 1.349(18) .
C28 N5 1.391(17) .
C28 C33 1.406(17) .
C75 H75 0.9300 .
C29 C30 1.36(2) .
C29 H29 0.9300 .
C30 C31 1.34(2) .
C30 H30 0.9300 .
C31 C32 1.368(18) .
C31 H31 0.9300 .
C32 C33 1.375(18) .
C32 H32 0.9300 .
C33 N6 1.429(15) .
C34 O5 1.45(4) .
C34 H34A 0.9600 .
C34 H34B 0.9600 .
C34 H34C 0.9600 .
C35 N5 1.466(15) .
C35 C36 1.535(16) .
C35 H35A 0.9700 .
C35 H35B 0.9700 .
C36 C41 1.385(16) .
C36 C37 1.397(15) .
C37 C38 1.357(16) .
C37 H37 0.9300 .
C38 C39 1.395(17) .
C38 H38 0.9300 .
C39 C40 1.388(16) .
C39 H39 0.9300 .
C40 C41 1.380(17) .
C40 C42 1.527(17) .
C41 H41 0.9300 .
C42 N1 1.453(16) .
C42 H42A 0.9700 .
C42 H42B 0.9700 .
C43 C48 1.370(18) .
C43 N1 1.384(17) .
C43 C44 1.40(2) .
C44 C45 1.38(2) .
C44 H44 0.9300 .
C45 C46 1.32(2) .
C45 H45 0.9300 .
C46 C47 1.40(2) .
C46 H46 0.9300 .
C47 C48 1.418(19) .
C47 H47 0.9300 .
C48 N2 1.412(16) .
C49 C50 1.358(17) .
C49 C54 1.358(16) .
C50 C51 1.34(2) .
C50 H50 0.9300 .
C51 C52 1.35(2) .
C51 H51 0.9300 .
C52 O6 1.354(17) .
C52 C53 1.410(19) .
C53 C54 1.378(18) .
C53 H53 0.9300 .
C54 H54 0.9300 .
C55 O6 1.397(19) .
C55 H55A 0.9600 .
C55 H55B 0.9600 .
C55 H55C 0.9600 .
C56 C57 1.39(2) .
C56 C61 1.421(17) .
C56 H56 0.9300 .
C57 C58 1.33(2) .
C57 H57 0.9300 .
C58 C59 1.413(18) .
C58 H58 0.9300 .
C59 C60 1.395(17) .
C59 H59 0.9300 .
C60 C61 1.371(17) .
C60 N4 1.378(14) .
C61 N3 1.378(16) .
C62 N4 1.353(14) .
C62 N3 1.364(15) .
C62 C63 1.469(16) .
C63 C64 1.364(16) .
C63 C68 1.437(17) .
C64 C65 1.380(17) .
C64 H64 0.9300 .
C65 C66 1.36(2) .
C65 H65 0.9300 .
C66 C67 1.35(2) .
C66 H66 0.9300 .
C67 C68 1.422(18) .
C67 H67 0.9300 .
C68 O7 1.279(16) .
C69 C70 1.369(16) .
C69 C71 1.404(18) .
C69 N4 1.440(15) .
C70 C71 1.376(16) 2_655
C70 H70 0.9300 .
C71 H71 0.9300 .
C72 O8 1.222(18) .
C72 Re2 1.839(19) .
C73 O10 1.17(2) .
C73 Re2 1.88(2) .
C74 O9 1.22(2) .
C74 Re2 1.82(2) .
N2 Re2 2.222(12) .
N3 Re2 2.186(10) .
N6 Re1 2.222(10) .
N8 Re1 2.179(9) .
O4 Re1 2.086(7) .
O7 Re2 2.093(11) .
