#------------------------------------------------------------------------------
#$Date: 2016-02-20 00:18:51 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176760 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/97/2019791.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2019791
loop_
_publ_author_name
'Cibian, Mihaela'
'Bessette, André'
'O'Connor, Andrew'
'Ferreira, Janaina G.'
'Hanan, Garry S.'
_publ_section_title
;
 Two fac-tricarbonylrhenium(I) azadipyrromethene (ADPM) complexes:
 ligand-substitution effect on crystal structure
;
_journal_coeditor_code           OV3057
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229614027673
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac
'[Re (C36 H30 N3 O4) (C2 H3 N) (C O)3], 0.5C6 H14, C2 H3 N'
_chemical_formula_moiety         'C41 H33 N4 O7 Re, 0.5(C6 H14), C2 H3 N'
_chemical_formula_sum            'C46 H43 N5 O7 Re'
_chemical_formula_weight         964.05
_chemical_name_systematic
;
fac-(Acetonitrile-κN)(2-{[3,5-bis(4-methoxyphenyl)-2H-\
pyrrol-2-ylidene-κN¹]amino}-\
3,5-bis(4-methoxyphenyl)-1H-pyrrol-1-ido-\
κN¹)tricarbonylrhenium(I)--hexane--acetonitrile (2/1/2)
;
_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'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method
;
Olex2 1.2
(compiled 2014.11.28 svn.r3106 for OlexSys, GUI svn.r4959)
;
_cell_angle_alpha                90
_cell_angle_beta                 94.5206(11)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.4549(3)
_cell_length_b                   15.5837(4)
_cell_length_c                   21.1975(5)
_cell_measurement_reflns_used    9330
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      70.590
_cell_measurement_theta_min      3.524
_cell_volume                     4101.50(17)
_computing_cell_refinement
;
SAINT (Bruker, 2007)
;
_computing_data_collection
;
APEX2 (Bruker, 2007)
;
_computing_data_reduction
;
SAINT (Bruker, 2007)
;
_computing_molecular_graphics
;
OLEX2 (Dolomanov et al.,  2009) and ORTEP-3 for Windows
(Farrugia, 2012)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      150
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker Microstar'
_diffrn_measurement_method       ω
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0541
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            88930
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         70.599
_diffrn_reflns_theta_min         3.524
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.276
_exptl_absorpt_correction_T_max  0.7534
_exptl_absorpt_correction_T_min  0.5175
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2001)
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.561
_exptl_crystal_description       needle
_exptl_crystal_F_000             1940
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.596
_refine_diff_density_min         -0.896
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     678
_refine_ls_number_reflns         7834
_refine_ls_number_restraints     786
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0426
_refine_ls_R_factor_gt           0.0399
_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)+(0.0559P)²+8.6779P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1031
_refine_ls_wR_factor_ref         0.1058
_reflns_number_gt                7291
_reflns_number_total             7834
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ov3057sup1.cif
_cod_data_source_block           2
_cod_database_code               2019791
_cod_database_fobs_code          2019791
#BEGIN Tags that were not found in dictionaries:
_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   0.520
_shelx_estimated_absorpt_t_max   0.885
_shelxl_version_number           2014/6
#END Tags that were not found in dictionaries
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_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Re Re1 0.11477(2) 0.58734(2) 0.28869(2) 0.03598(8) Uani d 1 . .
O O1 0.8039(5) 0.3809(6) 0.4823(5) 0.056(2) Uani d 0.6 A 1
O O1A 0.8164(6) 0.4086(12) 0.4633(8) 0.085(5) Uani d 0.4 B 2
O O2A -0.1589(7) 0.2045(6) 0.2725(8) 0.078(4) Uani d 0.5 C 1
O O2 -0.1864(5) 0.2368(6) 0.2746(6) 0.055(2) Uani d 0.5 C 2
O O3 0.8070(3) 0.7863(3) 0.4839(3) 0.0915(15) Uani d 1 . .
O O4 -0.1621(7) 0.9708(6) 0.2862(6) 0.082(3) Uani d 0.52 D 1
O O4A -0.1839(6) 0.9341(6) 0.2693(6) 0.067(3) Uani d 0.48 D 2
O O5 -0.0127(5) 0.4581(3) 0.2026(2) 0.108(2) Uani d 1 . .
O O6 -0.0758(3) 0.5862(3) 0.37134(18) 0.0639(11) Uani d 1 . .
O O7 -0.0111(4) 0.7161(3) 0.20213(18) 0.0929(16) Uani d 1 . .
N N1 0.2156(3) 0.4926(2) 0.34109(16) 0.0387(7) Uani d 1 . .
N N2 0.3680(3) 0.5867(2) 0.37115(16) 0.0385(8) Uani d 1 . .
N N3 0.2157(3) 0.6810(2) 0.34272(16) 0.0367(7) Uani d 1 . .
N N4 0.2425(3) 0.58839(19) 0.22397(17) 0.0360(7) Uani d 1 . .
C C1 0.3225(3) 0.5106(3) 0.3630(2) 0.0421(9) Uani d 1 . .
C C2 0.3784(4) 0.4315(3) 0.3783(2) 0.0490(11) Uani d 1 . .
C C3 0.3037(3) 0.3674(3) 0.3658(2) 0.0470(10) Uani d 1 . .
H H3 0.3159 0.3076 0.3711 0.056 Uiso calc 1 . .
C C4 0.2052(4) 0.4068(3) 0.3435(2) 0.0420(10) Uani d 1 . .
C C7 0.6467(4) 0.4801(3) 0.4734(3) 0.0557(19) Uani d 0.6 A 1
H H7 0.6831 0.5231 0.4986 0.067 Uiso calc 0.6 A 1
C C6 0.5407(4) 0.4930(3) 0.4496(3) 0.0505(18) Uani d 0.6 A 1
H H6 0.5047 0.5447 0.4586 0.061 Uiso calc 0.6 A 1
C C5 0.4875(3) 0.4301(4) 0.4126(3) 0.042(2) Uani d 0.6 A 1
C C10 0.5402(5) 0.3543(3) 0.3995(3) 0.056(2) Uani d 0.6 A 1
H H10 0.5038 0.3113 0.3742 0.067 Uiso calc 0.6 A 1
C C9 0.6462(5) 0.3415(3) 0.4232(3) 0.066(2) Uani d 0.6 A 1
H H9 0.6823 0.2897 0.4142 0.079 Uiso calc 0.6 A 1
C C8 0.6995(4) 0.4044(4) 0.4602(3) 0.056(3) Uani d 0.6 A 1
C C8A 0.7064(4) 0.3948(6) 0.4491(4) 0.053(4) Uani d 0.4 B 2
C C7A 0.6784(5) 0.4640(5) 0.4099(4) 0.056(3) Uani d 0.4 B 2
H H7A 0.7312 0.5053 0.4009 0.067 Uiso calc 0.4 B 2
C C6A 0.5731(5) 0.4728(4) 0.3837(4) 0.044(2) Uani d 0.4 B 2
H H6A 0.5539 0.5201 0.3569 0.052 Uiso calc 0.4 B 2
C C5A 0.4958(4) 0.4124(5) 0.3968(4) 0.025(2) Uani d 0.4 B 2
C C10A 0.5238(5) 0.3432(4) 0.4360(3) 0.036(2) Uani d 0.4 B 2
H H10A 0.4709 0.3019 0.4449 0.044 Uiso calc 0.4 B 2
C C9A 0.6291(6) 0.3343(5) 0.4622(3) 0.045(3) Uani d 0.4 B 2
H H9A 0.6482 0.2870 0.4890 0.054 Uiso calc 0.4 B 2
C C11 0.1049(3) 0.3590(3) 0.3259(2) 0.0432(9) Uani d 1 . .
C C12 0.0085(4) 0.3785(3) 0.3518(2) 0.0462(10) Uani d 1 . .
H H12 0.0064 0.4239 0.3816 0.055 Uiso calc 1 . .
C C13 -0.0839(4) 0.3327(3) 0.3346(2) 0.0536(11) Uani d 1 . .
H H13 -0.1491 0.3466 0.3528 0.064 Uiso calc 1 . .
C C14 -0.0824(4) 0.2669(4) 0.2912(2) 0.0597(13) Uani d 1 . .
C C15 0.0134(5) 0.2452(4) 0.2664(3) 0.0627(14) Uani d 1 . .
H H15 0.0142 0.2000 0.2364 0.075 Uiso calc 1 . .
C C16 0.1079(3) 0.2881(3) 0.2844(2) 0.0449(10) Uani d 1 . .
H H16 0.1740 0.2702 0.2691 0.054 Uiso calc 1 . .
C C17 0.3229(3) 0.6625(3) 0.36427(18) 0.0375(8) Uani d 1 . .
C C18 0.3790(4) 0.7418(3) 0.3807(2) 0.0456(10) Uani d 1 . .
C C19 0.3042(4) 0.8058(3) 0.3695(2) 0.0503(10) Uani d 1 . .
H H19 0.3162 0.8654 0.3761 0.060 Uiso calc 1 . .
C C20 0.2055(3) 0.7669(3) 0.3463(2) 0.0417(9) Uani d 1 . .
C C21 0.4929(3) 0.7426(4) 0.4094(3) 0.038(3) Uani d 0.52 E 1
C C22 0.5461(4) 0.6775(3) 0.4441(3) 0.0442(18) Uani d 0.52 E 1
H H22 0.5096 0.6254 0.4518 0.053 Uiso calc 0.52 E 1
C C23 0.6527(4) 0.6885(4) 0.4674(3) 0.052(2) Uani d 0.52 E 1
H H23 0.6891 0.6439 0.4910 0.063 Uiso calc 0.52 E 1
C C24 0.7060(3) 0.7646(4) 0.4560(3) 0.045(3) Uani d 0.52 E 1
C C25 0.6528(4) 0.8297(3) 0.4214(4) 0.061(3) Uani d 0.52 E 1
H H25 0.6893 0.8818 0.4137 0.073 Uiso calc 0.52 E 1
C C26 0.5462(4) 0.8188(3) 0.3981(3) 0.054(2) Uani d 0.52 E 1
H H26 0.5098 0.8633 0.3744 0.065 Uiso calc 0.52 E 1
C C21A 0.4931(3) 0.7606(4) 0.4033(4) 0.042(3) Uani d 0.48 E 2
C C22A 0.5685(4) 0.6954(4) 0.3994(3) 0.0433(19) Uani d 0.48 E 2
H H22A 0.5494 0.6443 0.3768 0.052 Uiso calc 0.48 E 2
C C23A 0.6718(4) 0.7051(4) 0.4284(3) 0.048(2) Uani d 0.48 E 2
H H23A 0.7233 0.6606 0.4257 0.058 Uiso calc 0.48 E 2
C C24A 0.6997(3) 0.7800(5) 0.4614(4) 0.063(4) Uani d 0.48 E 2
C C25A 0.6243(5) 0.8452(4) 0.4653(4) 0.060(3) Uani d 0.48 E 2
H H25A 0.6434 0.8964 0.4878 0.072 Uiso calc 0.48 E 2
C C26A 0.5210(4) 0.8355(4) 0.4362(4) 0.053(2) Uani d 0.48 E 2
H H26A 0.4695 0.8800 0.4389 0.064 Uiso calc 0.48 E 2
C C27 0.1061(4) 0.8147(3) 0.3295(2) 0.0495(10) Uani d 1 . .
C C28 0.0087(4) 0.7942(3) 0.3542(3) 0.0588(13) Uani d 1 . .
H H28 0.0063 0.7478 0.3831 0.071 Uiso calc 1 . .
C C29 -0.0839(4) 0.8396(4) 0.3376(3) 0.0736(17) Uani d 1 . .
H H29 -0.1493 0.8248 0.3551 0.088 Uiso calc 1 . .
C C30 -0.0816(5) 0.9074(4) 0.2951(4) 0.084(2) Uani d 1 . .
C C31 0.0150(5) 0.9302(4) 0.2714(4) 0.081(2) Uani d 1 . .
H H31 0.0178 0.9776 0.2434 0.097 Uiso calc 1 . .
C C32 0.1069(4) 0.8840(5) 0.2885(3) 0.0714(17) Uani d 1 . .
H H32 0.1726 0.9001 0.2718 0.086 Uiso calc 1 . .
C C33 0.8669(5) 0.4488(6) 0.5063(4) 0.052(2) Uani d 0.6 A 1
H H33A 0.8732 0.4918 0.4730 0.078 Uiso calc 0.6 A 1
H H33B 0.9386 0.4277 0.5209 0.078 Uiso calc 0.6 A 1
H H33C 0.8331 0.4749 0.5418 0.078 Uiso calc 0.6 A 1
C C33A 0.8538(19) 0.3436(13) 0.5043(9) 0.119(8) Uani d 0.4 B 2
H H33D 0.8403 0.2878 0.4839 0.179 Uiso calc 0.4 B 2
H H33E 0.8162 0.3464 0.5432 0.179 Uiso calc 0.4 B 2
H H33F 0.9314 0.3508 0.5147 0.179 Uiso calc 0.4 B 2
C C34A -0.2593(9) 0.2262(10) 0.2969(8) 0.090(4) Uani d 0.5 C 1
H H34A -0.2535 0.2187 0.3429 0.134 Uiso calc 0.5 C 1
H H34B -0.3161 0.1887 0.2778 0.134 Uiso calc 0.5 C 1
H H34C -0.2771 0.2861 0.2865 0.134 Uiso calc 0.5 C 1
C C34 -0.1964(8) 0.1730(6) 0.2259(5) 0.060(3) Uani d 0.5 C 2
H H34D -0.1591 0.1206 0.2409 0.090 Uiso calc 0.5 C 2
H H34E -0.1641 0.1944 0.1883 0.090 Uiso calc 0.5 C 2
H H34F -0.2727 0.1603 0.2153 0.090 Uiso calc 0.5 C 2
C C35 0.8706(4) 0.7169(5) 0.5035(3) 0.0769(19) Uani d 1 . .
H H35A 0.8329 0.6822 0.5333 0.115 Uiso calc 1 . .
H H35B 0.9388 0.7375 0.5243 0.115 Uiso calc 1 . .
H H35C 0.8851 0.6818 0.4667 0.115 Uiso calc 1 . .
C C36 -0.1918(8) 1.0012(7) 0.2223(5) 0.070(3) Uani d 0.52 D 1
H H36A -0.2704 1.0042 0.2153 0.106 Uiso calc 0.52 D 1
H H36B -0.1638 0.9615 0.1917 0.106 Uiso calc 0.52 D 1
H H36C -0.1611 1.0584 0.2168 0.106 Uiso calc 0.52 D 1
C C36A -0.2596(9) 0.9531(9) 0.3164(7) 0.090(5) Uani d 0.48 D 2
H H36D -0.3000 1.0052 0.3041 0.135 Uiso calc 0.48 D 2
H H36E -0.2200 0.9619 0.3577 0.135 Uiso calc 0.48 D 2
H H36F -0.3097 0.9050 0.3190 0.135 Uiso calc 0.48 D 2
C C37 0.0374(4) 0.5037(4) 0.2360(2) 0.0613(14) Uani d 1 . .
C C38 -0.0016(4) 0.5870(3) 0.3416(2) 0.0536(12) Uani d 1 . .
C C39 0.0381(4) 0.6718(4) 0.2366(2) 0.0543(12) Uani d 1 . .
C C40 0.2954(4) 0.5899(3) 0.1837(2) 0.0462(10) Uani d 1 . .
C C41 0.3622(5) 0.5914(5) 0.1302(3) 0.086(2) Uani d 1 . .
H H41A 0.3588 0.5354 0.1092 0.129 Uiso calc 1 . .
H H41B 0.4369 0.6040 0.1453 0.129 Uiso calc 1 . .
H H41C 0.3357 0.6358 0.1001 0.129 Uiso calc 1 . .
C C42 -0.1484(18) 1.1450(10) 0.4621(14) 0.328(14) Uani d 1 . .
H H42A -0.0904 1.1788 0.4457 0.492 Uiso calc 1 . .
H H42B -0.1563 1.1610 0.5062 0.492 Uiso calc 1 . .
H H42C -0.2160 1.1562 0.4366 0.492 Uiso calc 1 . .
C C43 -0.1210(10) 1.0495(9) 0.4586(7) 0.199(7) Uani d 1 . .
H H43A -0.1079 1.0323 0.4149 0.239 Uiso calc 1 . .
H H43B -0.1793 1.0136 0.4738 0.239 Uiso calc 1 . .
C C44 -0.0181(9) 1.0428(7) 0.5028(6) 0.159(6) Uani d 1 . .
H H44A 0.0369 1.0838 0.4900 0.191 Uiso calc 1 . .
H H44B -0.0333 1.0553 0.5471 0.191 Uiso calc 1 . .
N N5 0.6344(11) 0.9652(13) 0.5650(10) 0.096(5) Uani d 0.54 F 1
C C45 0.5566(11) 0.9235(8) 0.5570(7) 0.073(3) Uani d 0.54 F 1
C C46 0.4575(11) 0.8778(10) 0.5485(6) 0.095(4) Uani d 0.54 F 1
H H46D 0.4602 0.8378 0.5130 0.143 Uiso calc 0.54 F 1
H H46E 0.3982 0.9184 0.5396 0.143 Uiso calc 0.54 F 1
H H46F 0.4460 0.8456 0.5871 0.143 Uiso calc 0.54 F 1
N N5A 0.6062(13) 0.9826(16) 0.5855(12) 0.096(5) Uani d 0.46 G 2
C C45A 0.5203(11) 0.9522(9) 0.5829(7) 0.067(3) Uani d 0.46 G 2
C C46A 0.4157(11) 0.9149(9) 0.5814(7) 0.076(4) Uani d 0.46 G 2
H H46A 0.3733 0.9331 0.5428 0.115 Uiso calc 0.46 G 2
H H46B 0.3798 0.9339 0.6185 0.115 Uiso calc 0.46 G 2
H H46C 0.4220 0.8522 0.5818 0.115 Uiso calc 0.46 G 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Re Re -5.2083 5.8923 '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_site_symmetry_1
_geom_angle
N1 Re1 N3 . 84.34(14)
N4 Re1 N1 . 84.63(13)
N4 Re1 N3 . 84.67(12)
C37 Re1 N1 . 94.51(19)
C37 Re1 N3 . 174.45(19)
C37 Re1 N4 . 89.82(19)
C38 Re1 N1 . 97.65(16)
C38 Re1 N3 . 97.26(18)
C38 Re1 N4 . 177.14(16)
C38 Re1 C37 . 88.3(2)
C38 Re1 C39 . 88.5(2)
C39 Re1 N1 . 173.87(16)
C39 Re1 N3 . 94.8(2)
C39 Re1 N4 . 89.26(16)
C39 Re1 C37 . 85.8(2)
C33 O1 C8 . 114.0(7)
C33A O1A C8A . 107.3(14)
C14 O2A C34A . 109.2(9)
C14 O2 C34 . 116.2(8)
C35 O3 C24 . 114.5(5)
C35 O3 C24A . 124.1(5)
C30 O4 C36 . 118.5(9)
C30 O4A C36A . 114.1(10)
C1 N1 Re1 . 121.7(3)
C4 N1 Re1 . 129.6(3)
C4 N1 C1 . 106.2(3)
C17 N2 C1 . 128.3(4)
C17 N3 Re1 . 121.6(3)
C20 N3 Re1 . 129.7(3)
C20 N3 C17 . 106.1(3)
C40 N4 Re1 . 169.3(4)
N1 C1 C2 . 109.4(4)
N2 C1 N1 . 127.6(4)
N2 C1 C2 . 123.0(4)
C1 C2 C5 . 122.0(4)
C1 C2 C5A . 131.9(5)
C3 C2 C1 . 105.7(4)
C3 C2 C5 . 131.3(4)
C3 C2 C5A . 122.1(5)
C2 C3 H3 . 126.2
C2 C3 C4 . 107.7(4)
C4 C3 H3 . 126.2
N1 C4 C3 . 111.0(4)
N1 C4 C11 . 125.1(4)
C3 C4 C11 . 123.9(4)
C6 C7 H7 . 120.0
C6 C7 C8 . 120.0
C8 C7 H7 . 120.0
C7 C6 H6 . 120.0
C5 C6 C7 . 120.0
C5 C6 H6 . 120.0
C6 C5 C2 . 129.8(4)
C6 C5 C10 . 120.0
C10 C5 C2 . 110.0(4)
C5 C10 H10 . 120.0
C9 C10 C5 . 120.0
C9 C10 H10 . 120.0
C10 C9 H9 . 120.0
C10 C9 C8 . 120.0
C8 C9 H9 . 120.0
C7 C8 O1 . 126.7(6)
C9 C8 O1 . 113.2(6)
C9 C8 C7 . 120.0
C7A C8A O1A . 101.8(8)
C7A C8A C9A . 120.0
C9A C8A O1A . 138.1(8)
C8A C7A H7A . 120.0
C8A C7A C6A . 120.0
C6A C7A H7A . 120.0
C7A C6A H6A . 120.0
C5A C6A C7A . 120.0
C5A C6A H6A . 120.0
C6A C5A C2 . 119.0(4)
C6A C5A C10A . 120.0
C10A C5A C2 . 120.0(4)
C5A C10A H10A . 120.0
C9A C10A C5A . 120.0
C9A C10A H10A . 120.0
C8A C9A H9A . 120.0
C10A C9A C8A . 120.0
C10A C9A H9A . 120.0
C12 C11 C4 . 121.9(4)
C12 C11 C16 . 118.8(4)
C16 C11 C4 . 119.2(4)
C11 C12 H12 . 119.7
C13 C12 C11 . 120.7(5)
C13 C12 H12 . 119.7
C12 C13 H13 . 119.8
C14 C13 C12 . 120.4(5)
C14 C13 H13 . 119.8
C13 C14 O2A . 131.4(7)
C13 C14 O2 . 110.9(6)
C13 C14 C15 . 119.5(5)
C15 C14 O2A . 108.2(6)
C15 C14 O2 . 129.2(6)
C14 C15 H15 . 119.4
C16 C15 C14 . 121.2(5)
C16 C15 H15 . 119.4
C11 C16 H16 . 120.4
C15 C16 C11 . 119.2(4)
C15 C16 H16 . 120.4
N2 C17 N3 . 127.4(4)
N2 C17 C18 . 123.2(4)
N3 C17 C18 . 109.4(4)
C17 C18 C21 . 121.9(4)
C17 C18 C21A . 132.4(4)
C19 C18 C17 . 105.6(4)
C19 C18 C21 . 132.2(5)
C19 C18 C21A . 121.9(5)
C18 C19 H19 . 126.1
C18 C19 C20 . 107.9(4)
C20 C19 H19 . 126.1
N3 C20 C19 . 111.0(4)
N3 C20 C27 . 125.0(4)
C19 C20 C27 . 124.0(4)
C22 C21 C18 . 127.2(4)
C22 C21 C26 . 120.0
C26 C21 C18 . 112.8(4)
C21 C22 H22 . 120.0
C21 C22 C23 . 120.0
C23 C22 H22 . 120.0
C22 C23 H23 . 120.0
C22 C23 C24 . 120.0
C24 C23 H23 . 120.0
O3 C24 C23 . 124.4(5)
O3 C24 C25 . 115.1(5)
C25 C24 C23 . 120.0
C24 C25 H25 . 120.0
C26 C25 C24 . 120.0
C26 C25 H25 . 120.0
C21 C26 H26 . 120.0
C25 C26 C21 . 120.0
C25 C26 H26 . 120.0
C22A C21A C18 . 117.9(4)
C22A C21A C26A . 120.0
C26A C21A C18 . 121.3(4)
C21A C22A H22A . 120.0
C23A C22A C21A . 120.0
C23A C22A H22A . 120.0
C22A C23A H23A . 120.0
C24A C23A C22A . 120.0
C24A C23A H23A . 120.0
O3 C24A C23A . 115.4(5)
O3 C24A C25A . 124.4(5)
C23A C24A C25A . 120.0
C24A C25A H25A . 120.0
C24A C25A C26A . 120.0
C26A C25A H25A . 120.0
C21A C26A H26A . 120.0
C25A C26A C21A . 120.0
C25A C26A H26A . 120.0
C28 C27 C20 . 122.4(4)
C32 C27 C20 . 120.1(4)
C32 C27 C28 . 117.5(4)
C27 C28 H28 . 119.2
C29 C28 C27 . 121.5(5)
C29 C28 H28 . 119.2
C28 C29 H29 . 120.1
C28 C29 C30 . 119.8(5)
C30 C29 H29 . 120.1
C29 C30 O4 . 124.6(7)
C29 C30 O4A . 114.3(7)
C31 C30 O4 . 113.6(7)
C31 C30 O4A . 124.6(8)
C31 C30 C29 . 119.5(5)
C30 C31 H31 . 120.0
C32 C31 C30 . 119.9(5)
C32 C31 H31 . 120.0
C27 C32 H32 . 119.1
C31 C32 C27 . 121.7(5)
C31 C32 H32 . 119.1
O1 C33 H33A . 109.5
O1 C33 H33B . 109.5
O1 C33 H33C . 109.5
H33A C33 H33B . 109.5
H33A C33 H33C . 109.5
H33B C33 H33C . 109.5
O1A C33A H33D . 109.5
O1A C33A H33E . 109.5
O1A C33A H33F . 109.5
H33D C33A H33E . 109.5
H33D C33A H33F . 109.5
H33E C33A H33F . 109.5
O2A C34A H34A . 109.5
O2A C34A H34B . 109.5
O2A C34A H34C . 109.5
H34A C34A H34B . 109.5
H34A C34A H34C . 109.5
H34B C34A H34C . 109.5
O2 C34 H34D . 109.5
O2 C34 H34E . 109.5
O2 C34 H34F . 109.5
H34D C34 H34E . 109.5
H34D C34 H34F . 109.5
H34E C34 H34F . 109.5
O3 C35 H35A . 109.5
O3 C35 H35B . 109.5
O3 C35 H35C . 109.5
H35A C35 H35B . 109.5
H35A C35 H35C . 109.5
H35B C35 H35C . 109.5
O4 C36 H36A . 109.5
O4 C36 H36B . 109.5
O4 C36 H36C . 109.5
H36A C36 H36B . 109.5
H36A C36 H36C . 109.5
H36B C36 H36C . 109.5
O4A C36A H36D . 109.5
O4A C36A H36E . 109.5
O4A C36A H36F . 109.5
H36D C36A H36E . 109.5
H36D C36A H36F . 109.5
H36E C36A H36F . 109.5
O5 C37 Re1 . 175.4(5)
O6 C38 Re1 . 176.8(4)
O7 C39 Re1 . 173.8(5)
N4 C40 C41 . 178.6(6)
C40 C41 H41A . 109.5
C40 C41 H41B . 109.5
C40 C41 H41C . 109.5
H41A C41 H41B . 109.5
H41A C41 H41C . 109.5
H41B C41 H41C . 109.5
H42A C42 H42B . 109.5
H42A C42 H42C . 109.5
H42B C42 H42C . 109.5
C43 C42 H42A . 109.5
C43 C42 H42B . 109.5
C43 C42 H42C . 109.5
C42 C43 H43A . 111.3
C42 C43 H43B . 111.3
C42 C43 C44 . 102.5(13)
H43A C43 H43B . 109.2
C44 C43 H43A . 111.3
C44 C43 H43B . 111.3
C43 C44 H44A . 110.6
C43 C44 H44B . 110.6
C44 C44 C43 3_576 105.6(13)
C44 C44 H44A 3_576 110.6
C44 C44 H44B 3_576 110.6
H44A C44 H44B . 108.8
N5 C45 C46 . 176.0(18)
C45 C46 H46D . 109.5
C45 C46 H46E . 109.5
C45 C46 H46F . 109.5
H46D C46 H46E . 109.5
H46D C46 H46F . 109.5
H46E C46 H46F . 109.5
N5A C45A C46A . 179(2)
C45A C46A H46A . 109.5
C45A C46A H46B . 109.5
C45A C46A H46C . 109.5
H46A C46A H46B . 109.5
H46A C46A H46C . 109.5
H46B C46A H46C . 109.5
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Re1 N1 . 2.185(3)
Re1 N3 . 2.190(3)
Re1 N4 . 2.181(4)
Re1 C37 . 1.925(6)
Re1 C38 . 1.901(6)
Re1 C39 . 1.923(5)
O1 C8 . 1.396(6)
O1 C33 . 1.390(12)
O1A C8A . 1.396(6)
O1A C33A . 1.390(12)
O2A C14 . 1.396(6)
O2A C34A . 1.431(11)
O2 C14 . 1.397(6)
O2 C34 . 1.431(11)
O3 C24 . 1.388(5)
O3 C24A . 1.387(5)
O3 C35 . 1.386(8)
O4 C30 . 1.409(7)
O4 C36 . 1.457(13)
O4A C30 . 1.410(7)
O4A C36A . 1.456(13)
O5 C37 . 1.152(7)
O6 C38 . 1.160(6)
O7 C39 . 1.147(6)
N1 C1 . 1.403(5)
N1 C4 . 1.345(5)
N2 C1 . 1.319(5)
N2 C17 . 1.312(5)
N3 C17 . 1.406(5)
N3 C20 . 1.348(5)
N4 C40 . 1.120(6)
C1 C2 . 1.440(6)
C2 C3 . 1.377(7)
C2 C5 . 1.490(6)
C2 C5A . 1.513(6)
C3 H3 . 0.9500
C3 C4 . 1.419(6)
C4 C11 . 1.477(6)
C7 H7 . 0.9500
C7 C6 . 1.3900
C7 C8 . 1.3900
C6 H6 . 0.9500
C6 C5 . 1.3900
C5 C10 . 1.3900
C10 H10 . 0.9500
C10 C9 . 1.3900
C9 H9 . 0.9500
C9 C8 . 1.3900
C8A C7A . 1.3900
C8A C9A . 1.3900
C7A H7A . 0.9500
C7A C6A . 1.3900
C6A H6A . 0.9500
C6A C5A . 1.3900
C5A C10A . 1.3900
C10A H10A . 0.9500
C10A C9A . 1.3900
C9A H9A . 0.9500
C11 C12 . 1.393(6)
C11 C16 . 1.413(6)
C12 H12 . 0.9500
C12 C13 . 1.379(6)
C13 H13 . 0.9500
C13 C14 . 1.379(7)
C14 C15 . 1.384(8)
C15 H15 . 0.9500
C15 C16 . 1.380(7)
C16 H16 . 0.9500
C17 C18 . 1.448(6)
C18 C19 . 1.372(7)
C18 C21 . 1.499(5)
C18 C21A . 1.492(5)
C19 H19 . 0.9500
C19 C20 . 1.423(6)
C20 C27 . 1.463(6)
C21 C22 . 1.3900
C21 C26 . 1.3900
C22 H22 . 0.9500
C22 C23 . 1.3900
C23 H23 . 0.9500
C23 C24 . 1.3900
C24 C25 . 1.3900
C25 H25 . 0.9500
C25 C26 . 1.3900
C26 H26 . 0.9500
C21A C22A . 1.3900
C21A C26A . 1.3900
C22A H22A . 0.9500
C22A C23A . 1.3900
C23A H23A . 0.9500
C23A C24A . 1.3900
C24A C25A . 1.3900
C25A H25A . 0.9500
C25A C26A . 1.3900
C26A H26A . 0.9500
C27 C28 . 1.396(6)
C27 C32 . 1.387(8)
C28 H28 . 0.9500
C28 C29 . 1.375(7)
C29 H29 . 0.9500
C29 C30 . 1.390(8)
C30 C31 . 1.385(8)
C31 H31 . 0.9500
C31 C32 . 1.376(8)
C32 H32 . 0.9500
C33 H33A . 0.9800
C33 H33B . 0.9800
C33 H33C . 0.9800
C33A H33D . 0.9800
C33A H33E . 0.9800
C33A H33F . 0.9800
C34A H34A . 0.9800
C34A H34B . 0.9800
C34A H34C . 0.9800
C34 H34D . 0.9800
C34 H34E . 0.9800
C34 H34F . 0.9800
C35 H35A . 0.9800
C35 H35B . 0.9800
C35 H35C . 0.9800
C36 H36A . 0.9800
C36 H36B . 0.9800
C36 H36C . 0.9800
C36A H36D . 0.9800
C36A H36E . 0.9800
C36A H36F . 0.9800
C40 C41 . 1.458(7)
C41 H41A . 0.9800
C41 H41B . 0.9800
C41 H41C . 0.9800
C42 H42A . 0.9800
C42 H42B . 0.9800
C42 H42C . 0.9800
C42 C43 . 1.5287(10)
C43 H43A . 0.9900
C43 H43B . 0.9900
C43 C44 . 1.5307(11)
C44 C44 3_576 1.42(2)
C44 H44A . 0.9900
C44 H44B . 0.9900
N5 C45 . 1.168(11)
C45 C46 . 1.424(13)
C46 H46D . 0.9800
C46 H46E . 0.9800
C46 H46F . 0.9800
N5A C45A . 1.168(11)
C45A C46A . 1.424(13)
C46A H46A . 0.9800
C46A H46B . 0.9800
C46A H46C . 0.9800
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_4
_geom_torsion
Re1 N1 C1 N2 . 19.0(6)
Re1 N1 C1 C2 . -162.9(3)
Re1 N1 C4 C3 . 161.1(3)
Re1 N1 C4 C11 . -19.3(6)
Re1 N3 C17 N2 . -19.3(6)
Re1 N3 C17 C18 . 162.7(3)
Re1 N3 C20 C19 . -161.2(3)
Re1 N3 C20 C27 . 19.7(6)
O1A C8A C7A C6A . 178.6(11)
O1A C8A C9A C10A . -177.9(17)
O2A C14 C15 C16 . -170.4(9)
O2 C14 C15 C16 . 173.4(8)
O3 C24 C25 C26 . -172.0(7)
O3 C24A C25A C26A . 174.1(8)
O4 C30 C31 C32 . 165.7(9)
O4A C30 C31 C32 . -162.8(8)
N1 C1 C2 C3 . -0.5(5)
N1 C1 C2 C5 . -169.7(5)
N1 C1 C2 C5A . 172.4(6)
N1 C4 C11 C12 . -53.1(6)
N1 C4 C11 C16 . 130.7(5)
N2 C1 C2 C3 . 177.7(4)
N2 C1 C2 C5 . 8.4(8)
N2 C1 C2 C5A . -9.4(9)
N2 C17 C18 C19 . -177.3(4)
N2 C17 C18 C21 . -2.4(7)
N2 C17 C18 C21A . 4.6(8)
N3 C17 C18 C19 . 0.8(5)
N3 C17 C18 C21 . 175.7(4)
N3 C17 C18 C21A . -177.2(6)
N3 C20 C27 C28 . 52.1(7)
N3 C20 C27 C32 . -129.0(6)
C1 N1 C4 C3 . -0.8(5)
C1 N1 C4 C11 . 178.8(4)
C1 N2 C17 N3 . -4.2(7)
C1 N2 C17 C18 . 173.6(4)
C1 C2 C3 C4 . 0.0(5)
C1 C2 C5 C6 . 19.3(8)
C1 C2 C5 C10 . -156.0(4)
C1 C2 C5A C6A . -18.3(9)
C1 C2 C5A C10A . 150.2(5)
C2 C3 C4 N1 . 0.5(6)
C2 C3 C4 C11 . -179.1(4)
C2 C5 C10 C9 . 175.9(5)
C2 C5A C10A C9A . -168.4(7)
C3 C2 C5 C6 . -146.8(5)
C3 C2 C5 C10 . 37.8(7)
C3 C2 C5A C6A . 153.6(5)
C3 C2 C5A C10A . -37.9(8)
C3 C4 C11 C12 . 126.4(5)
C3 C4 C11 C16 . -49.8(6)
C4 N1 C1 N2 . -177.3(4)
C4 N1 C1 C2 . 0.8(5)
C4 C11 C12 C13 . -179.8(4)
C4 C11 C16 C15 . -177.9(4)
C7 C6 C5 C2 . -174.9(7)
C7 C6 C5 C10 . 0.0
C6 C7 C8 O1 . -177.6(8)
C6 C7 C8 C9 . 0.0
C6 C5 C10 C9 . 0.0
C5 C2 C3 C4 . 167.8(5)
C5 C10 C9 C8 . 0.0
C10 C9 C8 O1 . 177.9(7)
C10 C9 C8 C7 . 0.0
C8 C7 C6 C5 . 0.0
C8A C7A C6A C5A . 0.0
C7A C8A C9A C10A . 0.0
C7A C6A C5A C2 . 168.5(7)
C7A C6A C5A C10A . 0.0
C6A C5A C10A C9A . 0.0
C5A C2 C3 C4 . -173.7(5)
C5A C10A C9A C8A . 0.0
C9A C8A C7A C6A . 0.0
C11 C12 C13 C14 . -0.3(7)
C12 C11 C16 C15 . 5.8(7)
C12 C13 C14 O2A . 170.2(10)
C12 C13 C14 O2 . -172.3(7)
C12 C13 C14 C15 . 2.0(8)
C13 C14 C15 C16 . 0.2(9)
C14 C15 C16 C11 . -4.1(8)
C16 C11 C12 C13 . -3.6(7)
C17 N2 C1 N1 . 4.4(8)
C17 N2 C1 C2 . -173.4(4)
C17 N3 C20 C19 . 0.3(5)
C17 N3 C20 C27 . -178.9(4)
C17 C18 C19 C20 . -0.6(5)
C17 C18 C21 C22 . -24.6(7)
C17 C18 C21 C26 . 155.1(4)
C17 C18 C21A C22A . 12.5(9)
C17 C18 C21A C26A . -157.6(5)
C18 C19 C20 N3 . 0.2(5)
C18 C19 C20 C27 . 179.4(4)
C18 C21 C22 C23 . 179.7(7)
C18 C21 C26 C25 . -179.8(6)
C18 C21A C22A C23A . -170.2(7)
C18 C21A C26A C25A . 169.8(8)
C19 C18 C21 C22 . 148.8(5)
C19 C18 C21 C26 . -31.5(7)
C19 C18 C21A C22A . -165.3(4)
C19 C18 C21A C26A . 24.7(8)
C19 C20 C27 C28 . -127.0(6)
C19 C20 C27 C32 . 51.9(7)
C20 N3 C17 N2 . 177.4(4)
C20 N3 C17 C18 . -0.7(4)
C20 C27 C28 C29 . -179.7(6)
C20 C27 C32 C31 . 179.6(6)
C21 C18 C19 C20 . -174.8(5)
C21 C22 C23 C24 . 0.0
C22 C21 C26 C25 . 0.0
C22 C23 C24 O3 . 171.2(7)
C22 C23 C24 C25 . 0.0
C23 C24 C25 C26 . 0.0
C24 C25 C26 C21 . 0.0
C26 C21 C22 C23 . 0.0
C21A C18 C19 C20 . 177.7(5)
C21A C22A C23A C24A . 0.0
C22A C21A C26A C25A . 0.0
C22A C23A C24A O3 . -174.7(8)
C22A C23A C24A C25A . 0.0
C23A C24A C25A C26A . 0.0
C24A C25A C26A C21A . 0.0
C26A C21A C22A C23A . 0.0
C27 C28 C29 C30 . 0.4(10)
C28 C27 C32 C31 . -1.4(10)
C28 C29 C30 O4 . -163.8(9)
C28 C29 C30 O4A . 164.3(7)
C28 C29 C30 C31 . -2.1(12)
C29 C30 C31 C32 . 2.1(13)
C30 C31 C32 C27 . -0.3(12)
C32 C27 C28 C29 . 1.4(9)
C33 O1 C8 C7 . -16.6(12)
C33 O1 C8 C9 . 165.6(7)
C33A O1A C8A C7A . 178.5(15)
C33A O1A C8A C9A . -3(3)
C34A O2A C14 C13 . 11.7(19)
C34A O2A C14 C15 . -179.1(11)
C34 O2 C14 C13 . 175.1(8)
C34 O2 C14 C15 . 1.5(15)
C35 O3 C24 C23 . 24.7(8)
C35 O3 C24 C25 . -163.6(5)
C35 O3 C24A C23A . -32.6(9)
C35 O3 C24A C25A . 153.0(6)
C36 O4 C30 C29 . -141.1(10)
C36 O4 C30 C31 . 56.2(14)
C36A O4A C30 C29 . 52.5(12)
C36A O4A C30 C31 . -141.9(11)
C42 C43 C44 C44 3_576 -174.4(15)
