# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Complex3
_database_code_depnum_ccdc_archive 'CCDC 1547013'
loop_
_audit_author_name
_audit_author_address
'Shankar Bhaskaran'
;University of Hyderabad
India
;
_audit_update_record             
;
2019-04-06 deposited with the CCDC.	2019-04-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C152 H108 N16 O24 Re4, 2(C7 H8)'
_chemical_formula_sum            'C166 H124 N16 O24 Re4'
_chemical_formula_weight         3471.60

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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_H-M_alt        'P b c n'
_space_group_name_Hall           '-P 2n 2ab'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-x, y, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'x, -y, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   20.820(3)
_cell_length_b                   22.790(3)
_cell_length_c                   33.942(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     16106(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9771
_cell_measurement_theta_min      2.23
_cell_measurement_theta_max      19.36

_exptl_crystal_description       Block
_exptl_crystal_colour            'Greenish yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.432
_exptl_crystal_F_000             6896
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    3.067
_shelx_estimated_absorpt_T_min   0.791
_shelx_estimated_absorpt_T_max   0.814
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.791
_exptl_absorpt_correction_T_max  0.814
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            160095
_diffrn_reflns_av_unetI/netI     0.0716
_diffrn_reflns_av_R_equivalents  0.1478
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_theta_min         1.200
_diffrn_reflns_theta_max         25.692
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             15296
_reflns_number_gt                8521
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0667P)²+29.9560P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         15296
_refine_ls_number_parameters     918
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.1211
_refine_ls_R_factor_gt           0.0543
_refine_ls_wR_factor_ref         0.1594
_refine_ls_wR_factor_gt          0.1214
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_restrained_S_all      1.004
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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
C1 C 0.4061(5) 0.5762(4) 0.5061(3) 0.068(3) Uani 1 1 d . . . . .
H1 H 0.428387 0.610997 0.510194 0.082 Uiso 1 1 calc R U . . .
C2 C 0.3659(6) 0.5519(5) 0.5343(3) 0.087(3) Uani 1 1 d . . . . .
H2 H 0.362278 0.570654 0.558500 0.104 Uiso 1 1 calc R U . . .
C3 C 0.3308(5) 0.5010(5) 0.5281(3) 0.079(3) Uani 1 1 d . . . . .
H3 H 0.302306 0.487787 0.547294 0.095 Uiso 1 1 calc R U . . .
C4 C 0.3383(4) 0.4701(4) 0.4936(3) 0.072(3) Uani 1 1 d . . . . .
H4 H 0.316558 0.435006 0.489508 0.086 Uiso 1 1 calc R U . . .
C5 C 0.3795(4) 0.4928(4) 0.4648(3) 0.058(2) Uani 1 1 d . . . . .
C6 C 0.4105(4) 0.5446(4) 0.4713(3) 0.058(2) Uani 1 1 d . . . . .
C7 C 0.4373(4) 0.5100(4) 0.4119(2) 0.053(2) Uani 1 1 d . . . . .
C8 C 0.4662(4) 0.5050(4) 0.3732(2) 0.056(2) Uani 1 1 d . . . . .
C9 C 0.4806(4) 0.5561(4) 0.3512(2) 0.062(2) Uani 1 1 d . . . . .
H9 H 0.468992 0.592704 0.361100 0.075 Uiso 1 1 calc R U . . .
C10 C 0.5118(5) 0.5525(5) 0.3153(3) 0.072(3) Uani 1 1 d . . . . .
H10 H 0.520200 0.586109 0.300600 0.087 Uiso 1 1 calc R U . . .
C11 C 0.5301(5) 0.4980(5) 0.3016(3) 0.083(3) Uani 1 1 d . . . . .
H11 H 0.552606 0.495220 0.278047 0.100 Uiso 1 1 calc R U . . .
C12 C 0.5157(5) 0.4479(4) 0.3222(3) 0.074(3) Uani 1 1 d . . . . .
H12 H 0.528556 0.411801 0.312050 0.089 Uiso 1 1 calc R U . . .
C13 C 0.4821(4) 0.4495(4) 0.3580(3) 0.060(2) Uani 1 1 d . . . . .
C14 C 0.4208(5) 0.3493(4) 0.4499(3) 0.069(3) Uani 1 1 d . . . . .
C15 C 0.3001(6) 0.3668(5) 0.4277(3) 0.087(3) Uani 1 1 d . . . . .
C16 C 0.3699(6) 0.3045(6) 0.3847(3) 0.102(4) Uani 1 1 d . . . . .
C17 C 0.4908(4) 0.6038(4) 0.4340(2) 0.057(2) Uani 1 1 d . . . . .
C18 C 0.5558(4) 0.5918(4) 0.4302(2) 0.062(2) Uani 1 1 d . . . . .
H18 H 0.570191 0.553194 0.431096 0.074 Uiso 1 1 calc R U . . .
C19 C 0.5990(4) 0.6370(4) 0.4250(3) 0.061(2) Uani 1 1 d . . . . .
H19 H 0.642524 0.628985 0.422207 0.073 Uiso 1 1 calc R U . . .
C20 C 0.5770(4) 0.6946(4) 0.4241(2) 0.059(2) Uani 1 1 d . . . . .
C21 C 0.5123(5) 0.7062(4) 0.4303(2) 0.068(3) Uani 1 1 d . . . . .
H21 H 0.497759 0.744777 0.431224 0.081 Uiso 1 1 calc R U . . .
C22 C 0.4697(4) 0.6603(4) 0.4351(2) 0.058(2) Uani 1 1 d . . . . .
H22 H 0.426302 0.668061 0.439110 0.070 Uiso 1 1 calc R U . . .
C23 C 0.6714(5) 0.7571(4) 0.4425(2) 0.065(3) Uani 1 1 d . . . . .
C24 C 0.6928(5) 0.7296(5) 0.4767(3) 0.086(3) Uani 1 1 d . . . . .
H24 H 0.675296 0.694696 0.485981 0.103 Uiso 1 1 calc R U . . .
C25 C 0.7418(6) 0.7585(5) 0.4954(3) 0.106(4) Uani 1 1 d . . . . .
H25 H 0.757976 0.742726 0.518633 0.127 Uiso 1 1 calc R U . . .
C26 C 0.7683(5) 0.8097(5) 0.4813(3) 0.098(4) Uani 1 1 d . . . . .
H26 H 0.801339 0.827523 0.495303 0.117 Uiso 1 1 calc R U . . .
C27 C 0.7469(5) 0.8347(4) 0.4472(3) 0.081(3) Uani 1 1 d . . . . .
H27 H 0.765828 0.868766 0.437575 0.097 Uiso 1 1 calc R U . . .
C28 C 0.6967(5) 0.8086(4) 0.4273(2) 0.066(3) Uani 1 1 d . . . . .
C29 C 0.6193(4) 0.7824(4) 0.3874(2) 0.058(2) Uani 1 1 d . . . . .
C30 C 0.5742(4) 0.7816(4) 0.3545(3) 0.061(2) Uani 1 1 d . . . . .
C31 C 0.5475(4) 0.7302(4) 0.3408(3) 0.065(2) Uani 1 1 d . . . . .
H31 H 0.562095 0.694603 0.350829 0.078 Uiso 1 1 calc R U . . .
C32 C 0.5000(5) 0.7300(5) 0.3127(3) 0.078(3) Uani 1 1 d . . . . .
H32 H 0.482273 0.694825 0.304095 0.094 Uiso 1 1 calc R U . . .
C33 C 0.4786(5) 0.7833(5) 0.2972(3) 0.092(3) Uani 1 1 d . . . . .
H33 H 0.444798 0.784076 0.279304 0.110 Uiso 1 1 calc R U . . .
C34 C 0.5075(5) 0.8340(5) 0.3084(3) 0.079(3) Uani 1 1 d . . . . .
H34 H 0.494173 0.869073 0.297004 0.095 Uiso 1 1 calc R U . . .
C35 C 0.5567(4) 0.8356(5) 0.3366(3) 0.065(2) Uani 1 1 d . . . . .
C36 C 0.6827(5) 0.9734(4) 0.3285(3) 0.069(3) Uani 1 1 d . . . . .
C37 C 0.7663(5) 0.9167(4) 0.3668(2) 0.065(3) Uani 1 1 d . . . . .
C38 C 0.6620(6) 0.9538(5) 0.4022(3) 0.088(3) Uani 1 1 d . . . . .
C39 C 0.6785(4) 0.8612(4) 0.2686(3) 0.058(2) Uani 1 1 d . . . . .
C40 C 0.6389(5) 0.9053(4) 0.2544(3) 0.069(3) Uani 1 1 d . . . . .
H40 H 0.616583 0.930159 0.271329 0.083 Uiso 1 1 calc R U . . .
C41 C 0.6340(6) 0.9107(5) 0.2137(4) 0.089(3) Uani 1 1 d . . . . .
H41 H 0.609109 0.940766 0.203267 0.107 Uiso 1 1 calc R U . . .
C42 C 0.6648(6) 0.8731(6) 0.1886(3) 0.089(4) Uani 1 1 d . . . . .
H42 H 0.659774 0.878873 0.161621 0.106 Uiso 1 1 calc R U . . .
C43 C 0.7021(5) 0.8277(5) 0.2008(3) 0.076(3) Uani 1 1 d . . . . .
H43 H 0.722233 0.802294 0.183254 0.091 Uiso 1 1 calc R U . . .
C44 C 0.7757(5) 0.7323(4) 0.2502(3) 0.077(3) Uani 1 1 d . . . . .
H44A H 0.807254 0.720177 0.269625 0.093 Uiso 1 1 calc R U . . .
H44B H 0.798574 0.743242 0.226433 0.093 Uiso 1 1 calc R U . . .
C45 C 0.2684(5) 0.6810(4) 0.2588(3) 0.063(2) Uani 1 1 d . . . . .
C46 C 0.2408(4) 0.6281(4) 0.2711(3) 0.066(3) Uani 1 1 d . . . . .
H46 H 0.196425 0.625619 0.273901 0.079 Uiso 1 1 calc R U . . .
C47 C 0.2786(5) 0.5793(4) 0.2791(2) 0.066(3) Uani 1 1 d . . . . .
C48 C 0.3430(5) 0.5825(4) 0.2741(3) 0.067(3) Uani 1 1 d . . . . .
H48 H 0.368276 0.549780 0.279352 0.080 Uiso 1 1 calc R U . . .
C49 C 0.3720(5) 0.6338(4) 0.2613(3) 0.069(3) Uani 1 1 d . . . . .
H49 H 0.416299 0.635359 0.257778 0.083 Uiso 1 1 calc R U . . .
C50 C 0.3342(4) 0.6829(4) 0.2537(3) 0.065(2) Uani 1 1 d . . . . .
H50 H 0.353486 0.717428 0.245115 0.078 Uiso 1 1 calc R U . . .
C51 C 0.2439(5) 0.5246(4) 0.2925(3) 0.074(3) Uani 1 1 d . . . . .
H51A H 0.212785 0.535400 0.312526 0.089 Uiso 1 1 calc R U . . .
H51B H 0.220521 0.508315 0.270387 0.089 Uiso 1 1 calc R U . . .
C52 C 0.3174(5) 0.4383(4) 0.2862(3) 0.066(3) Uani 1 1 d . . . . .
C53 C 0.3518(5) 0.4039(5) 0.3128(3) 0.070(3) Uani 1 1 d . . . . .
C54 C 0.3891(5) 0.3589(5) 0.2999(4) 0.090(3) Uani 1 1 d . . . . .
H54 H 0.411824 0.335201 0.317244 0.108 Uiso 1 1 calc R U . . .
C55 C 0.3917(6) 0.3497(5) 0.2577(4) 0.093(3) Uani 1 1 d . . . . .
H55 H 0.416726 0.319586 0.247423 0.112 Uiso 1 1 calc R U . . .
C56 C 0.3571(6) 0.3856(6) 0.2325(3) 0.092(4) Uani 1 1 d . . . . .
H56 H 0.359216 0.378963 0.205528 0.111 Uiso 1 1 calc R U . . .
C57 C 0.3208(6) 0.4297(5) 0.2461(3) 0.087(3) Uani 1 1 d . . . . .
H57 H 0.298452 0.453939 0.228799 0.104 Uiso 1 1 calc R U . . .
C58 C 0.3001(5) 0.4700(4) 0.3473(3) 0.068(3) Uani 1 1 d . . . . .
C59 C 0.2773(5) 0.5108(5) 0.3781(3) 0.074(3) Uani 1 1 d . . . . .
C60 C 0.3008(5) 0.5675(4) 0.3784(3) 0.070(3) Uani 1 1 d . . . . .
H60 H 0.331480 0.579058 0.360061 0.084 Uiso 1 1 calc R U . . .
C61 C 0.2783(6) 0.6075(6) 0.4066(4) 0.093(3) Uani 1 1 d . . . . .
C62 C 0.2346(7) 0.5893(7) 0.4329(4) 0.117(5) Uani 1 1 d . . . . .
H62 H 0.219610 0.616077 0.451420 0.141 Uiso 1 1 calc R U . . .
C63 C 0.2111(6) 0.5337(8) 0.4337(4) 0.109(4) Uani 1 1 d . . . . .
C64 C 0.2320(5) 0.4936(5) 0.4057(4) 0.091(3) Uani 1 1 d . . . . .
H64 H 0.215749 0.455553 0.405468 0.109 Uiso 1 1 calc R U . . .
C65 C 0.3217(8) 0.6913(6) 0.3762(5) 0.144(6) Uani 1 1 d . . . . .
H65A H 0.334664 0.730573 0.382709 0.216 Uiso 1 1 calc R U . . .
H65B H 0.357836 0.670022 0.366029 0.216 Uiso 1 1 calc R U . . .
H65C H 0.288334 0.692573 0.356737 0.216 Uiso 1 1 calc R U . . .
C66 C 0.7082(5) 0.8221(4) 0.2425(3) 0.066(3) Uani 1 1 d . . . . .
C68 C 0.7319(4) 0.7983(4) 0.3039(3) 0.058(2) Uani 1 1 d . . . . .
C69 C 0.7596(4) 0.7595(4) 0.3352(2) 0.059(2) Uani 1 1 d . . . . .
C70 C 0.7314(5) 0.7051(4) 0.3407(3) 0.068(3) Uani 1 1 d . . . . .
H70 H 0.694827 0.694679 0.326585 0.082 Uiso 1 1 calc R U . . .
C71 C 0.7580(5) 0.6665(5) 0.3674(3) 0.076(3) Uani 1 1 d . . . . .
C72 C 0.8118(6) 0.6830(6) 0.3885(3) 0.096(4) Uani 1 1 d . . . . .
H72 H 0.829648 0.656821 0.406431 0.115 Uiso 1 1 calc R U . . .
C73 C 0.8395(6) 0.7368(5) 0.3836(4) 0.093(3) Uani 1 1 d . . . . .
C74 C 0.8145(4) 0.7774(4) 0.3563(3) 0.065(2) Uani 1 1 d . . . . .
H74 H 0.833166 0.814023 0.352351 0.078 Uiso 1 1 calc R U . . .
C75 C 0.6879(6) 0.5875(5) 0.3467(4) 0.107(4) Uani 1 1 d . . . . .
H75A H 0.675026 0.549005 0.354985 0.160 Uiso 1 1 calc R U . . .
H75B H 0.650942 0.612634 0.345518 0.160 Uiso 1 1 calc R U . . .
H75C H 0.707275 0.585171 0.321041 0.160 Uiso 1 1 calc R U . . .
C76 C 0.9243(7) 0.8019(7) 0.4009(4) 0.154(6) Uani 1 1 d . . . . .
H76A H 0.960502 0.802667 0.418431 0.232 Uiso 1 1 calc R U . . .
H76B H 0.938983 0.806134 0.374232 0.232 Uiso 1 1 calc R U . . .
H76C H 0.895790 0.833640 0.407249 0.232 Uiso 1 1 calc R U . . .
C77 C 0.5067(7) 0.8717(5) 0.4428(3) 0.162(6) Uiso 1 1 d DG . . . .
H77 H 0.525414 0.890021 0.421207 0.195 Uiso 1 1 calc R U . . .
C78 C 0.5427(5) 0.8613(5) 0.4766(5) 0.192(7) Uiso 1 1 d G . . . .
H78 H 0.585592 0.872797 0.477558 0.231 Uiso 1 1 calc R U . . .
C79 C 0.5148(7) 0.8339(6) 0.5089(3) 0.234(10) Uiso 1 1 d G . . . .
H79 H 0.538893 0.827009 0.531466 0.281 Uiso 1 1 calc R U . . .
C80 C 0.4507(8) 0.8168(5) 0.5074(4) 0.202(8) Uiso 1 1 d G . . . .
H80 H 0.432015 0.798445 0.529024 0.242 Uiso 1 1 calc R U . . .
C81 C 0.4147(5) 0.8271(6) 0.4737(5) 0.203(8) Uiso 1 1 d DG . . . .
H81 H 0.371836 0.815667 0.472672 0.243 Uiso 1 1 calc R U . . .
C82 C 0.4427(7) 0.8546(6) 0.4414(3) 0.204(8) Uiso 1 1 d DG . . . .
C83 C 0.4093(16) 0.859(2) 0.4051(7) 0.52(3) Uiso 1 1 d D . . . .
H83A H 0.435541 0.878840 0.386210 0.774 Uiso 1 1 calc R U . . .
H83B H 0.399609 0.820038 0.395620 0.774 Uiso 1 1 calc R U . . .
H83C H 0.370048 0.880091 0.408981 0.774 Uiso 1 1 calc R U . . .
N1 N 0.2859(4) 0.4799(3) 0.3084(2) 0.069(2) Uani 1 1 d . . . . .
N2 N 0.3390(4) 0.4246(3) 0.3512(2) 0.064(2) Uani 1 1 d . . . . .
N3 N 0.7412(4) 0.7830(3) 0.2651(2) 0.064(2) Uani 1 1 d . . . . .
N4 N 0.6953(3) 0.8454(3) 0.30711(19) 0.0560(18) Uani 1 1 d . . . . .
N5 N 0.6647(3) 0.8235(3) 0.39279(19) 0.0576(19) Uani 1 1 d . . . . .
N6 N 0.6217(3) 0.7414(3) 0.4168(2) 0.0610(19) Uani 1 1 d . . . . .
N7 N 0.4469(3) 0.5552(3) 0.4373(2) 0.0567(18) Uani 1 1 d . . . . .
N8 N 0.3964(3) 0.4706(3) 0.4275(2) 0.0567(18) Uani 1 1 d . . . . .
O1 O 0.8216(3) 0.9263(3) 0.37041(19) 0.083(2) Uani 1 1 d . . . . .
O2 O 0.6859(4) 1.0165(3) 0.3109(2) 0.096(2) Uani 1 1 d . . . . .
O3 O 0.6536(5) 0.9840(4) 0.4285(3) 0.136(4) Uani 1 1 d . . . . .
O4 O 0.3598(6) 0.2575(4) 0.3733(3) 0.155(4) Uani 1 1 d . . . . .
O5 O 0.2486(4) 0.3554(3) 0.4412(3) 0.114(3) Uani 1 1 d . . . . .
O6 O 0.4462(4) 0.3296(4) 0.4766(2) 0.105(3) Uani 1 1 d . . . . .
O7 O 0.4670(3) 0.3997(3) 0.37552(18) 0.0662(16) Uani 1 1 d . . . . .
O8 O 0.5803(3) 0.8876(3) 0.34530(19) 0.0737(18) Uani 1 1 d . . . . .
O9 O 0.2993(5) 0.6640(4) 0.4093(3) 0.118(3) Uani 1 1 d . . . . .
C67 C 0.1429(18) 0.4749(12) 0.4717(14) 0.141(15) Uani 0.58(4) 1 d D . P A 1
H67A H 0.114749 0.476774 0.494102 0.212 Uiso 0.58(4) 1 calc R U P A 1
H67B H 0.118978 0.462913 0.448937 0.212 Uiso 0.58(4) 1 calc R U P A 1
H67C H 0.176523 0.447106 0.476768 0.212 Uiso 0.58(4) 1 calc R U P A 1
O10 O 0.1698(9) 0.5304(8) 0.4650(7) 0.105(8) Uani 0.58(4) 1 d D . P A 1
C67' C 0.138(4) 0.527(3) 0.4814(11) 0.20(3) Uani 0.42(4) 1 d D . P A 2
H67D H 0.106015 0.506956 0.496247 0.294 Uiso 0.42(4) 1 calc R U P A 2
H67E H 0.173014 0.538145 0.498614 0.294 Uiso 0.42(4) 1 calc R U P A 2
H67F H 0.120205 0.561824 0.469786 0.294 Uiso 0.42(4) 1 calc R U P A 2
O10' O 0.162(2) 0.4903(18) 0.4516(7) 0.129(15) Uani 0.42(4) 1 d D . P A 2
O11 O 0.7339(4) 0.6112(3) 0.3745(2) 0.090(2) Uani 1 1 d . . . . .
O12 O 0.8918(5) 0.7484(5) 0.4050(3) 0.141(4) Uani 1 1 d . . . . .
Re1 Re 0.67817(2) 0.90347(2) 0.35852(2) 0.05973(13) Uani 1 1 d . . . . .
Re2 Re 0.37966(2) 0.38230(2) 0.40454(2) 0.06289(13) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
C1 C6 1.386(12) . ?
C1 C2 1.387(13) . ?
C1 H1 0.9300 . ?
C2 C3 1.386(14) . ?
C2 H2 0.9300 . ?
C3 C4 1.376(13) . ?
C3 H3 0.9300 . ?
C4 C5 1.400(11) . ?
C4 H4 0.9300 . ?
C5 C6 1.362(12) . ?
C5 N8 1.408(10) . ?
C6 N7 1.402(10) . ?
C7 N8 1.346(9) . ?
C7 N7 1.360(10) . ?
C7 C8 1.449(11) . ?
C8 C13 1.405(12) . ?
C8 C9 1.416(11) . ?
C9 C10 1.385(11) . ?
C9 H9 0.9300 . ?
C10 C11 1.379(13) . ?
C10 H10 0.9300 . ?
C11 C12 1.372(13) . ?
C11 H11 0.9300 . ?
C12 C13 1.402(11) . ?
C12 H12 0.9300 . ?
C13 O7 1.320(10) . ?
C14 O6 1.141(10) . ?
C14 Re2 1.917(10) . ?
C15 O5 1.196(11) . ?
C15 Re2 1.867(12) . ?
C16 O4 1.159(13) . ?
C16 Re2 1.908(14) . ?
C17 C22 1.361(11) . ?
C17 C18 1.386(12) . ?
C17 N7 1.440(10) . ?
C18 C19 1.379(11) . ?
C18 H18 0.9300 . ?
C19 C20 1.391(12) . ?
C19 H19 0.9300 . ?
C20 C21 1.389(12) . ?
C20 N6 1.437(10) . ?
C21 C22 1.382(11) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C23 C28 1.387(12) . ?
C23 C24 1.392(12) . ?
C23 N6 1.397(10) . ?
C24 C25 1.372(13) . ?
C24 H24 0.9300 . ?
C25 C26 1.375(14) . ?
C25 H25 0.9300 . ?
C26 C27 1.366(12) . ?
C26 H26 0.9300 . ?
C27 C28 1.378(12) . ?
C27 H27 0.9300 . ?
C28 N5 1.391(10) . ?
C29 N5 1.342(10) . ?
C29 N6 1.369(10) . ?
C29 C30 1.458(11) . ?
C30 C31 1.378(12) . ?
C30 C35 1.421(12) . ?
C31 C32 1.375(12) . ?
C31 H31 0.9300 . ?
C32 C33 1.397(13) . ?
C32 H32 0.9300 . ?
C33 C34 1.358(13) . ?
C33 H33 0.9300 . ?
C34 C35 1.402(12) . ?
C34 H34 0.9300 . ?
C35 O8 1.318(10) . ?
C36 O2 1.153(10) . ?
C36 Re1 1.894(10) . ?
C37 O1 1.179(10) . ?
C37 Re1 1.881(11) . ?
C38 O3 1.141(12) . ?
C38 Re1 1.905(12) . ?
C39 C40 1.387(12) . ?
C39 N4 1.401(10) . ?
C39 C66 1.402(12) . ?
C40 C41 1.390(14) . ?
C40 H40 0.9300 . ?
C41 C42 1.369(16) . ?
C41 H41 0.9300 . ?
C42 C43 1.358(15) . ?
C42 H42 0.9300 . ?
C43 C66 1.427(12) . ?
C43 H43 0.9300 . ?
C44 N3 1.452(11) . ?
C44 C45 1.519(12) 3_655 ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C45 C50 1.381(12) . ?
C45 C46 1.399(12) . ?
C46 C47 1.391(12) . ?
C46 H46 0.9300 . ?
C47 C48 1.355(12) . ?
C47 C51 1.509(12) . ?
C48 C49 1.384(12) . ?
C48 H48 0.9300 . ?
C49 C50 1.393(12) . ?
C49 H49 0.9300 . ?
C50 H50 0.9300 . ?
C51 N1 1.447(11) . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C52 N1 1.377(12) . ?
C52 C57 1.378(13) . ?
C52 C53 1.393(13) . ?
C53 C54 1.358(15) . ?
C53 N2 1.411(12) . ?
C54 C55 1.448(15) . ?
C54 H54 0.9300 . ?
C55 C56 1.384(15) . ?
C55 H55 0.9300 . ?
C56 C57 1.338(15) . ?
C56 H56 0.9300 . ?
C57 H57 0.9300 . ?
C58 N2 1.319(11) . ?
C58 N1 1.372(11) . ?
C58 C59 1.476(14) . ?
C59 C60 1.382(13) . ?
C59 C64 1.387(14) . ?
C60 C61 1.403(14) . ?
C60 H60 0.9300 . ?
C61 C62 1.339(17) . ?
C61 O9 1.364(14) . ?
C62 C63 1.359(18) . ?
C62 H62 0.9300 . ?
C63 O10 1.37(2) . ?
C63 C64 1.390(17) . ?
C63 O10' 1.55(5) . ?
C64 H64 0.9300 . ?
C65 O9 1.364(15) . ?
C65 H65A 0.9600 . ?
C65 H65B 0.9600 . ?
C65 H65C 0.9600 . ?
C66 N3 1.360(11) . ?
C68 N4 1.320(10) . ?
C68 N3 1.376(10) . ?
C68 C69 1.499(11) . ?
C69 C70 1.386(12) . ?
C69 C74 1.407(11) . ?
C70 C71 1.379(13) . ?
C70 H70 0.9300 . ?
C71 O11 1.379(11) . ?
C71 C72 1.381(14) . ?
C72 C73 1.364(15) . ?
C72 H72 0.9300 . ?
C73 O12 1.335(13) . ?
C73 C74 1.411(14) . ?
C74 H74 0.9300 . ?
C75 O11 1.449(13) . ?
C75 H75A 0.9600 . ?
C75 H75B 0.9600 . ?
C75 H75C 0.9600 . ?
C76 O12 1.402(15) . ?
C76 H76A 0.9600 . ?
C76 H76B 0.9600 . ?
C76 H76C 0.9600 . ?
C77 C78 1.3900 . ?
C77 C82 1.3900 . ?
C77 H77 0.9300 . ?
C78 C79 1.3900 . ?
C78 H78 0.9300 . ?
C79 C80 1.3900 . ?
C79 H79 0.9300 . ?
C80 C81 1.3900 . ?
C80 H80 0.9300 . ?
C81 C82 1.3900 . ?
C81 H81 0.9300 . ?
C82 C83 1.416(16) . ?
C83 H83A 0.9600 . ?
C83 H83B 0.9600 . ?
C83 H83C 0.9600 . ?
N2 Re2 2.221(7) . ?
N4 Re1 2.220(7) . ?
N5 Re1 2.180(7) . ?
N8 Re2 2.186(7) . ?
O7 Re2 2.106(6) . ?
O8 Re1 2.117(6) . ?
C67 O10 1.40(2) . ?
C67 H67A 0.9600 . ?
C67 H67B 0.9600 . ?
C67 H67C 0.9600 . ?
C67' O10' 1.40(2) . ?
C67' H67D 0.9600 . ?
C67' H67E 0.9600 . ?
C67' H67F 0.9600 . ?

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
C6 C1 C2 114.9(10) . . ?
C6 C1 H1 122.6 . . ?
C2 C1 H1 122.6 . . ?
C3 C2 C1 123.3(10) . . ?
C3 C2 H2 118.4 . . ?
C1 C2 H2 118.4 . . ?
C4 C3 C2 119.7(9) . . ?
C4 C3 H3 120.1 . . ?
C2 C3 H3 120.1 . . ?
C3 C4 C5 118.4(10) . . ?
C3 C4 H4 120.8 . . ?
C5 C4 H4 120.8 . . ?
C6 C5 C4 119.8(9) . . ?
C6 C5 N8 109.8(7) . . ?
C4 C5 N8 130.4(9) . . ?
C5 C6 C1 123.8(9) . . ?
C5 C6 N7 105.9(8) . . ?
C1 C6 N7 130.3(9) . . ?
N8 C7 N7 110.5(7) . . ?
N8 C7 C8 124.5(8) . . ?
N7 C7 C8 125.0(7) . . ?
C13 C8 C9 119.8(8) . . ?
C13 C8 C7 120.1(8) . . ?
C9 C8 C7 120.0(8) . . ?
C10 C9 C8 120.9(9) . . ?
C10 C9 H9 119.5 . . ?
C8 C9 H9 119.5 . . ?
C11 C10 C9 118.6(9) . . ?
C11 C10 H10 120.7 . . ?
C9 C10 H10 120.7 . . ?
C12 C11 C10 121.3(9) . . ?
C12 C11 H11 119.3 . . ?
C10 C11 H11 119.3 . . ?
C11 C12 C13 121.8(9) . . ?
C11 C12 H12 119.1 . . ?
C13 C12 H12 119.1 . . ?
O7 C13 C12 119.2(8) . . ?
O7 C13 C8 123.4(8) . . ?
C12 C13 C8 117.4(8) . . ?
O6 C14 Re2 179.0(9) . . ?
O5 C15 Re2 177.3(11) . . ?
O4 C16 Re2 175.5(13) . . ?
C22 C17 C18 120.4(8) . . ?
C22 C17 N7 121.3(8) . . ?
C18 C17 N7 118.3(8) . . ?
C19 C18 C17 120.0(9) . . ?
C19 C18 H18 120.0 . . ?
C17 C18 H18 120.0 . . ?
C18 C19 C20 119.6(9) . . ?
C18 C19 H19 120.2 . . ?
C20 C19 H19 120.2 . . ?
C21 C20 C19 119.6(8) . . ?
C21 C20 N6 120.8(9) . . ?
C19 C20 N6 119.5(8) . . ?
C22 C21 C20 119.8(9) . . ?
C22 C21 H21 120.1 . . ?
C20 C21 H21 120.1 . . ?
C17 C22 C21 120.3(9) . . ?
C17 C22 H22 119.8 . . ?
C21 C22 H22 119.8 . . ?
C28 C23 C24 124.6(9) . . ?
C28 C23 N6 105.5(8) . . ?
C24 C23 N6 129.9(9) . . ?
C25 C24 C23 114.1(9) . . ?
C25 C24 H24 122.9 . . ?
C23 C24 H24 122.9 . . ?
C24 C25 C26 123.0(10) . . ?
C24 C25 H25 118.5 . . ?
C26 C25 H25 118.5 . . ?
C27 C26 C25 121.2(9) . . ?
C27 C26 H26 119.4 . . ?
C25 C26 H26 119.4 . . ?
C26 C27 C28 118.8(9) . . ?
C26 C27 H27 120.6 . . ?
C28 C27 H27 120.6 . . ?
C27 C28 C23 118.2(8) . . ?
C27 C28 N5 132.1(9) . . ?
C23 C28 N5 109.6(8) . . ?
N5 C29 N6 110.5(7) . . ?
N5 C29 C30 124.5(8) . . ?
N6 C29 C30 125.0(8) . . ?
C31 C30 C35 119.2(9) . . ?
C31 C30 C29 122.0(8) . . ?
C35 C30 C29 118.8(8) . . ?
C32 C31 C30 121.8(9) . . ?
C32 C31 H31 119.1 . . ?
C30 C31 H31 119.1 . . ?
C31 C32 C33 119.3(10) . . ?
C31 C32 H32 120.4 . . ?
C33 C32 H32 120.4 . . ?
C34 C33 C32 119.6(9) . . ?
C34 C33 H33 120.2 . . ?
C32 C33 H33 120.2 . . ?
C33 C34 C35 122.5(10) . . ?
C33 C34 H34 118.8 . . ?
C35 C34 H34 118.8 . . ?
O8 C35 C34 116.6(9) . . ?
O8 C35 C30 126.0(9) . . ?
C34 C35 C30 117.3(9) . . ?
O2 C36 Re1 178.8(9) . . ?
O1 C37 Re1 177.0(8) . . ?
O3 C38 Re1 178.6(12) . . ?
C40 C39 N4 131.2(9) . . ?
C40 C39 C66 120.3(9) . . ?
N4 C39 C66 108.4(8) . . ?
C39 C40 C41 116.8(10) . . ?
C39 C40 H40 121.6 . . ?
C41 C40 H40 121.6 . . ?
C42 C41 C40 122.1(11) . . ?
C42 C41 H41 119.0 . . ?
C40 C41 H41 119.0 . . ?
C43 C42 C41 123.7(10) . . ?
C43 C42 H42 118.2 . . ?
C41 C42 H42 118.2 . . ?
C42 C43 C66 115.0(10) . . ?
C42 C43 H43 122.5 . . ?
C66 C43 H43 122.5 . . ?
N3 C44 C45 112.5(8) . 3_655 ?
N3 C44 H44A 109.1 . . ?
C45 C44 H44A 109.1 3_655 . ?
N3 C44 H44B 109.1 . . ?
C45 C44 H44B 109.1 3_655 . ?
H44A C44 H44B 107.8 . . ?
C50 C45 C46 118.2(8) . . ?
C50 C45 C44 123.4(9) . 3_655 ?
C46 C45 C44 118.3(8) . 3_655 ?
C47 C46 C45 121.0(9) . . ?
C47 C46 H46 119.5 . . ?
C45 C46 H46 119.5 . . ?
C48 C47 C46 119.5(8) . . ?
C48 C47 C51 123.8(9) . . ?
C46 C47 C51 116.7(9) . . ?
C47 C48 C49 121.2(9) . . ?
C47 C48 H48 119.4 . . ?
C49 C48 H48 119.4 . . ?
C48 C49 C50 119.3(9) . . ?
C48 C49 H49 120.3 . . ?
C50 C49 H49 120.3 . . ?
C45 C50 C49 120.8(9) . . ?
C45 C50 H50 119.6 . . ?
C49 C50 H50 119.6 . . ?
N1 C51 C47 113.9(8) . . ?
N1 C51 H51A 108.8 . . ?
C47 C51 H51A 108.8 . . ?
N1 C51 H51B 108.8 . . ?
C47 C51 H51B 108.8 . . ?
H51A C51 H51B 107.7 . . ?
N1 C52 C57 131.5(10) . . ?
N1 C52 C53 106.1(9) . . ?
C57 C52 C53 122.3(11) . . ?
C54 C53 C52 120.6(10) . . ?
C54 C53 N2 131.2(10) . . ?
C52 C53 N2 108.2(10) . . ?
C53 C54 C55 116.7(10) . . ?
C53 C54 H54 121.6 . . ?
C55 C54 H54 121.6 . . ?
C56 C55 C54 120.3(12) . . ?
C56 C55 H55 119.8 . . ?
C54 C55 H55 119.8 . . ?
C57 C56 C55 121.7(11) . . ?
C57 C56 H56 119.1 . . ?
C55 C56 H56 119.1 . . ?
C56 C57 C52 118.3(11) . . ?
C56 C57 H57 120.8 . . ?
C52 C57 H57 120.8 . . ?
N2 C58 N1 110.9(9) . . ?
N2 C58 C59 128.4(9) . . ?
N1 C58 C59 120.5(9) . . ?
C60 C59 C64 120.0(11) . . ?
C60 C59 C58 118.8(9) . . ?
C64 C59 C58 121.3(10) . . ?
C59 C60 C61 119.6(11) . . ?
C59 C60 H60 120.2 . . ?
C61 C60 H60 120.2 . . ?
C62 C61 O9 117.8(13) . . ?
C62 C61 C60 118.8(13) . . ?
O9 C61 C60 123.4(12) . . ?
C61 C62 C63 123.2(14) . . ?
C61 C62 H62 118.4 . . ?
C63 C62 H62 118.4 . . ?
C62 C63 O10 107.2(17) . . ?
C62 C63 C64 119.1(12) . . ?
O10 C63 C64 133.7(17) . . ?
C62 C63 O10' 147.4(18) . . ?
C64 C63 O10' 93.2(16) . . ?
C59 C64 C63 119.3(12) . . ?
C59 C64 H64 120.3 . . ?
C63 C64 H64 120.3 . . ?
O9 C65 H65A 109.5 . . ?
O9 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
O9 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
N3 C66 C39 106.4(8) . . ?
N3 C66 C43 131.6(10) . . ?
C39 C66 C43 122.1(10) . . ?
N4 C68 N3 111.5(7) . . ?
N4 C68 C69 129.9(8) . . ?
N3 C68 C69 118.5(8) . . ?
C70 C69 C74 122.4(8) . . ?
C70 C69 C68 117.3(8) . . ?
C74 C69 C68 120.2(8) . . ?
C71 C70 C69 119.2(9) . . ?
C71 C70 H70 120.4 . . ?
C69 C70 H70 120.4 . . ?
O11 C71 C70 123.3(10) . . ?
O11 C71 C72 117.1(10) . . ?
C70 C71 C72 119.6(10) . . ?
C73 C72 C71 121.6(11) . . ?
C73 C72 H72 119.2 . . ?
C71 C72 H72 119.2 . . ?
O12 C73 C72 117.2(11) . . ?
O12 C73 C74 121.9(11) . . ?
C72 C73 C74 120.9(11) . . ?
C69 C74 C73 116.3(9) . . ?
C69 C74 H74 121.8 . . ?
C73 C74 H74 121.8 . . ?
O11 C75 H75A 109.5 . . ?
O11 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
O11 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
O12 C76 H76A 109.5 . . ?
O12 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
O12 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C78 C77 C82 120.0 . . ?
C78 C77 H77 120.0 . . ?
C82 C77 H77 120.0 . . ?
C77 C78 C79 120.0 . . ?
C77 C78 H78 120.0 . . ?
C79 C78 H78 120.0 . . ?
C80 C79 C78 120.0 . . ?
C80 C79 H79 120.0 . . ?
C78 C79 H79 120.0 . . ?
C79 C80 C81 120.0 . . ?
C79 C80 H80 120.0 . . ?
C81 C80 H80 120.0 . . ?
C80 C81 C82 120.0 . . ?
C80 C81 H81 120.0 . . ?
C82 C81 H81 120.0 . . ?
C81 C82 C77 120.0 . . ?
C81 C82 C83 120.6(16) . . ?
C77 C82 C83 118.9(16) . . ?
C82 C83 H83A 109.5 . . ?
C82 C83 H83B 109.5 . . ?
H83A C83 H83B 109.5 . . ?
C82 C83 H83C 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C58 N1 C52 108.1(8) . . ?
C58 N1 C51 127.2(9) . . ?
C52 N1 C51 124.7(8) . . ?
C58 N2 C53 106.7(8) . . ?
C58 N2 Re2 130.9(7) . . ?
C53 N2 Re2 122.4(7) . . ?
C66 N3 C68 107.7(8) . . ?
C66 N3 C44 125.1(8) . . ?
C68 N3 C44 127.0(8) . . ?
C68 N4 C39 106.0(7) . . ?
C68 N4 Re1 130.0(6) . . ?
C39 N4 Re1 122.7(6) . . ?
C29 N5 C28 106.4(7) . . ?
C29 N5 Re1 126.9(6) . . ?
C28 N5 Re1 126.3(6) . . ?
C29 N6 C23 107.9(7) . . ?
C29 N6 C20 127.4(7) . . ?
C23 N6 C20 124.2(7) . . ?
C7 N7 C6 108.1(7) . . ?
C7 N7 C17 128.9(7) . . ?
C6 N7 C17 122.7(7) . . ?
C7 N8 C5 105.8(7) . . ?
C7 N8 Re2 125.1(6) . . ?
C5 N8 Re2 127.7(5) . . ?
C13 O7 Re2 125.4(5) . . ?
C35 O8 Re1 124.0(6) . . ?
C61 O9 C65 119.1(10) . . ?
O10 C67 H67A 109.5 . . ?
O10 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
O10 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C63 O10 C67 115(3) . . ?
O10' C67' H67D 109.5 . . ?
O10' C67' H67E 109.5 . . ?
H67D C67' H67E 109.5 . . ?
O10' C67' H67F 109.5 . . ?
H67D C67' H67F 109.5 . . ?
H67E C67' H67F 109.5 . . ?
C67' O10' C63 97(6) . . ?
C71 O11 C75 118.0(8) . . ?
C73 O12 C76 120.9(10) . . ?
C37 Re1 C36 84.1(4) . . ?
C37 Re1 C38 87.7(4) . . ?
C36 Re1 C38 85.4(4) . . ?
C37 Re1 O8 176.3(3) . . ?
C36 Re1 O8 94.5(3) . . ?
C38 Re1 O8 95.6(4) . . ?
C37 Re1 N5 100.4(3) . . ?
C36 Re1 N5 175.5(4) . . ?
C38 Re1 N5 93.7(4) . . ?
O8 Re1 N5 81.2(2) . . ?
C37 Re1 N4 93.2(3) . . ?
C36 Re1 N4 94.1(3) . . ?
C38 Re1 N4 178.9(4) . . ?
O8 Re1 N4 83.5(3) . . ?
N5 Re1 N4 86.7(2) . . ?
C15 Re2 C16 83.0(5) . . ?
C15 Re2 C14 89.1(4) . . ?
C16 Re2 C14 88.1(4) . . ?
C15 Re2 O7 177.0(4) . . ?
C16 Re2 O7 95.8(4) . . ?
C14 Re2 O7 93.7(3) . . ?
C15 Re2 N8 99.5(4) . . ?
C16 Re2 N8 176.9(4) . . ?
C14 Re2 N8 90.2(3) . . ?
O7 Re2 N8 81.7(2) . . ?
C15 Re2 N2 95.0(4) . . ?
C16 Re2 N2 94.3(4) . . ?
C14 Re2 N2 175.5(3) . . ?
O7 Re2 N2 82.3(3) . . ?
N8 Re2 N2 87.2(3) . . ?

_refine_diff_density_max         1.293
_refine_diff_density_min         -0.601
_refine_diff_density_rms         0.114



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_L4
_database_code_depnum_ccdc_archive 'CCDC 1886926'
loop_
_audit_author_name
_audit_author_address
'Shankar Bhaskaran'
;University of Hyderabad
India
;
_audit_update_record             
;
2019-04-06 deposited with the CCDC.	2019-04-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C40 H38 N4 O6'
_chemical_formula_sum            'C40 H38 N4 O6'
_chemical_formula_weight         670.74

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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.
;

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'

_cell_length_a                   8.261(3)
_cell_length_b                   35.731(14)
_cell_length_c                   12.403(3)
_cell_angle_alpha                90
_cell_angle_beta                 107.77(3)
_cell_angle_gamma                90
_cell_volume                     3486.3(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    772
_cell_measurement_theta_min      4.4670
_cell_measurement_theta_max      51.0350

_exptl_crystal_description       Block
_exptl_crystal_colour            Colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.278
_exptl_crystal_F_000             1416
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    0.704
_shelx_estimated_absorpt_T_min   0.920
_shelx_estimated_absorpt_T_max   0.952
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.920
_exptl_absorpt_correction_T_max  0.952
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            11941
_diffrn_reflns_av_unetI/netI     0.2532
_diffrn_reflns_av_R_equivalents  0.1541
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -43
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         4.488
_diffrn_reflns_theta_max         70.073
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.874
_diffrn_measured_fraction_theta_full 0.884
_diffrn_reflns_Laue_measured_fraction_max 0.874
_diffrn_reflns_Laue_measured_fraction_full 0.884
_diffrn_reflns_point_group_measured_fraction_max 0.874
_diffrn_reflns_point_group_measured_fraction_full 0.884
_reflns_number_total             5788
_reflns_number_gt                1349
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     'w=1/[σ²(Fo²)] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.00122(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         5788
_refine_ls_number_parameters     458
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2457
_refine_ls_R_factor_gt           0.0912
_refine_ls_wR_factor_ref         0.2212
_refine_ls_wR_factor_gt          0.1303
_refine_ls_goodness_of_fit_ref   0.858
_refine_ls_restrained_S_all      0.858
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
O1 O 0.7647(8) 0.53436(17) -0.0685(5) 0.0809(19) Uani 1 1 d . . . . .
O3 O 0.5009(8) 0.41831(17) -0.0891(4) 0.086(2) Uani 1 1 d . . . . .
O2 O 0.5686(8) 0.48024(17) -0.1890(4) 0.0795(19) Uani 1 1 d . . . . .
O5 O 0.1090(8) 0.32982(17) 0.7968(5) 0.085(2) Uani 1 1 d . . . . .
N1 N 0.7785(8) 0.44457(16) 0.3499(5) 0.0611(18) Uani 1 1 d . . . . .
N3 N -0.0171(9) 0.33689(17) 0.2520(5) 0.068(2) Uani 1 1 d . . . . .
N2 N 1.0273(8) 0.46780(16) 0.3331(5) 0.0634(19) Uani 1 1 d . . . . .
N4 N -0.1479(9) 0.28285(18) 0.2738(5) 0.0671(19) Uani 1 1 d . . . . .
O4 O 0.3371(9) 0.35123(19) 0.6931(5) 0.101(3) Uani 1 1 d . . . . .
O6 O -0.1804(10) 0.2949(2) 0.6810(5) 0.101(2) Uani 1 1 d . . . . .
C23 C 0.3405(9) 0.40565(19) 0.3012(5) 0.058(2) Uani 1 1 d . . . . .
H28 H 0.282819 0.427561 0.306818 0.070 Uiso 1 1 calc R U . . .
C22 C 0.2533(10) 0.3718(2) 0.2819(6) 0.057(2) Uani 1 1 d . . . . .
C1 C 0.8592(10) 0.4608(2) 0.2817(6) 0.062(2) Uani 1 1 d . . . . .
C2 C 0.8995(11) 0.4411(2) 0.4572(7) 0.073(3) Uani 1 1 d . . . . .
C18 C 0.5150(10) 0.4071(2) 0.3122(6) 0.061(2) Uani 1 1 d . . . . .
C14 C 0.6084(10) 0.4435(2) -0.0218(6) 0.066(2) Uani 1 1 d . . . . .
C8 C 0.7833(10) 0.4664(2) 0.1584(6) 0.061(2) Uani 1 1 d . . . . .
C10 C 0.7497(11) 0.5033(2) -0.0085(6) 0.070(2) Uani 1 1 d . . . . .
C25 C 0.0657(10) 0.3732(2) 0.2715(6) 0.066(2) Uani 1 1 d . . . . .
H29A H 0.052840 0.383771 0.340457 0.079 Uiso 1 1 calc R U . . .
H29B H 0.008887 0.389725 0.209547 0.079 Uiso 1 1 calc R U . . .
C9 C 0.8159(10) 0.4991(2) 0.1079(6) 0.069(2) Uani 1 1 d . . . . .
H11 H 0.881455 0.518031 0.151733 0.082 Uiso 1 1 calc R U . . .
C7 C 1.0440(11) 0.4561(2) 0.4467(7) 0.065(2) Uani 1 1 d . . . . .
C19 C 0.5937(11) 0.3734(2) 0.3041(6) 0.067(2) Uani 1 1 d . . . . .
H26 H 0.709973 0.373452 0.313993 0.081 Uiso 1 1 calc R U . . .
C33 C -0.0079(11) 0.3162(2) 0.4483(6) 0.064(2) Uani 1 1 d . . . . .
C16 C 0.6746(10) 0.4390(2) 0.0960(6) 0.070(3) Uani 1 1 d . . . . .
H15 H 0.646466 0.418145 0.131560 0.084 Uiso 1 1 calc R U . . .
C12 C 0.6391(10) 0.4759(2) -0.0722(6) 0.064(2) Uani 1 1 d . . . . .
C17 C 0.5942(9) 0.4450(2) 0.3307(6) 0.065(2) Uani 1 1 d . . . . .
H22A H 0.541172 0.460487 0.265156 0.078 Uiso 1 1 calc R U . . .
H22B H 0.571589 0.456460 0.395626 0.078 Uiso 1 1 calc R U . . .
C20 C 0.5077(10) 0.3398(2) 0.2819(7) 0.076(3) Uani 1 1 d . . . . .
H25 H 0.565000 0.317992 0.274914 0.091 Uiso 1 1 calc R U . . .
C32 C -0.0550(11) 0.3113(2) 0.3237(7) 0.065(2) Uani 1 1 d . . . . .
C21 C 0.3342(11) 0.3387(2) 0.2701(7) 0.076(3) Uani 1 1 d . . . . .
H24 H 0.274231 0.316304 0.254739 0.091 Uiso 1 1 calc R U . . .
C31 C -0.1718(11) 0.2891(2) 0.1572(7) 0.072(3) Uani 1 1 d . . . . .
C37 C 0.0735(14) 0.3240(2) 0.6813(6) 0.082(3) Uani 1 1 d . . . . .
C34 C -0.1175(12) 0.3032(2) 0.5019(6) 0.076(3) Uani 1 1 d . . . . .
H40 H -0.219121 0.291972 0.460818 0.092 Uiso 1 1 calc R U . . .
C26 C -0.0933(11) 0.3223(2) 0.1426(7) 0.072(3) Uani 1 1 d . . . . .
C11 C 0.8842(11) 0.5618(2) -0.0090(7) 0.090(3) Uani 1 1 d . . . . .
H17A H 0.894593 0.580946 -0.060756 0.135 Uiso 1 1 calc R U . . .
H17B H 0.992840 0.550143 0.024155 0.135 Uiso 1 1 calc R U . . .
H17C H 0.845738 0.572684 0.049520 0.135 Uiso 1 1 calc R U . . .
C27 C -0.0958(13) 0.3352(3) 0.0351(7) 0.090(3) Uani 1 1 d . . . . .
H36 H -0.040199 0.356962 0.025565 0.108 Uiso 1 1 calc R U . . .
C6 C 1.1981(12) 0.4571(3) 0.5414(8) 0.092(4) Uani 1 1 d . . . . .
H7 H 1.299773 0.466754 0.535858 0.110 Uiso 1 1 calc R U . . .
C35 C -0.0759(13) 0.3069(3) 0.6193(7) 0.079(3) Uani 1 1 d . . . . .
C39 C 0.1843(13) 0.3364(2) 0.6253(7) 0.076(3) Uani 1 1 d . . . . .
C41 C 0.1492(11) 0.3331(2) 0.5075(6) 0.074(3) Uani 1 1 d . . . . .
H44 H 0.224863 0.341456 0.470549 0.089 Uiso 1 1 calc R U . . .
C4 C 1.0343(12) 0.4275(3) 0.6495(6) 0.084(3) Uani 1 1 d . . . . .
H5 H 1.034768 0.417488 0.718824 0.101 Uiso 1 1 calc R U . . .
C13 C 0.6781(12) 0.4699(3) -0.2547(7) 0.096(3) Uani 1 1 d . . . . .
H21A H 0.615318 0.470791 -0.333769 0.143 Uiso 1 1 calc R U . . .
H21B H 0.720051 0.444977 -0.234815 0.143 Uiso 1 1 calc R U . . .
H21C H 0.771963 0.487013 -0.239318 0.143 Uiso 1 1 calc R U . . .
C28 C -0.1874(13) 0.3132(3) -0.0571(7) 0.096(4) Uani 1 1 d . . . . .
H35 H -0.193771 0.320407 -0.130284 0.115 Uiso 1 1 calc R U . . .
C15 C 0.4649(12) 0.3850(2) -0.0405(7) 0.095(4) Uani 1 1 d . . . . .
H19A H 0.387167 0.370138 -0.097813 0.143 Uiso 1 1 calc R U . . .
H19B H 0.414588 0.390940 0.017679 0.143 Uiso 1 1 calc R U . . .
H19C H 0.568226 0.371289 -0.008323 0.143 Uiso 1 1 calc R U . . .
C3 C 0.8832(13) 0.4265(3) 0.5592(7) 0.089(3) Uani 1 1 d . . . . .
H4 H 0.781643 0.417048 0.565752 0.107 Uiso 1 1 calc R U . . .
C30 C -0.2659(12) 0.2684(3) 0.0651(7) 0.088(3) Uani 1 1 d . . . . .
H33 H -0.324857 0.246998 0.073939 0.105 Uiso 1 1 calc R U . . .
C5 C 1.1823(13) 0.4427(3) 0.6395(8) 0.090(3) Uani 1 1 d . . . . .
H6 H 1.277136 0.443100 0.703466 0.108 Uiso 1 1 calc R U . . .
C29 C -0.2678(15) 0.2810(3) -0.0403(8) 0.111(4) Uani 1 1 d . . . . .
H34 H -0.326592 0.267027 -0.103367 0.133 Uiso 1 1 calc R U . . .
C38 C 0.1964(13) 0.2984(3) 0.8645(7) 0.109(4) Uani 1 1 d . . . . .
H48A H 0.294184 0.291892 0.842013 0.163 Uiso 1 1 calc R U . . .
H48B H 0.120883 0.277371 0.853094 0.163 Uiso 1 1 calc R U . . .
H48C H 0.231979 0.305283 0.943086 0.163 Uiso 1 1 calc R U . . .
C40 C 0.4573(12) 0.3652(3) 0.6435(8) 0.109(4) Uani 1 1 d . . . . .
H46A H 0.492347 0.345493 0.603030 0.163 Uiso 1 1 calc R U . . .
H46B H 0.554238 0.374600 0.701650 0.163 Uiso 1 1 calc R U . . .
H46C H 0.407033 0.385081 0.592066 0.163 Uiso 1 1 calc R U . . .
C36 C -0.3185(14) 0.2704(3) 0.6266(8) 0.129(5) Uani 1 1 d . . . . .
H50A H -0.396112 0.283067 0.563566 0.193 Uiso 1 1 calc R U . . .
H50B H -0.376781 0.263280 0.679639 0.193 Uiso 1 1 calc R U . . .
H50C H -0.275258 0.248438 0.600265 0.193 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
O1 C10 1.362(9) . ?
O1 C11 1.426(8) . ?
O3 C14 1.358(8) . ?
O3 C15 1.405(10) . ?
O2 C12 1.395(8) . ?
O2 C13 1.438(10) . ?
O5 C37 1.387(9) . ?
O5 C38 1.454(9) . ?
N1 C1 1.357(10) . ?
N1 C2 1.405(8) . ?
N1 C17 1.467(9) . ?
N3 C32 1.376(10) . ?
N3 C26 1.410(9) . ?
N3 C25 1.451(8) . ?
N2 C1 1.363(9) . ?
N2 C7 1.435(10) . ?
N4 C32 1.310(9) . ?
N4 C31 1.416(9) . ?
O4 C39 1.390(10) . ?
O4 C40 1.410(11) . ?
O6 C35 1.385(12) . ?
O6 C36 1.432(9) . ?
C23 C22 1.392(9) . ?
C23 C18 1.407(10) . ?
C23 H28 0.9300 . ?
C22 C21 1.386(10) . ?
C22 C25 1.516(10) . ?
C1 C8 1.479(9) . ?
C2 C7 1.350(12) . ?
C2 C3 1.414(12) . ?
C18 C19 1.387(10) . ?
C18 C17 1.493(9) . ?
C14 C12 1.377(10) . ?
C14 C16 1.404(9) . ?
C8 C9 1.391(10) . ?
C8 C16 1.394(9) . ?
C10 C9 1.387(9) . ?
C10 C12 1.406(10) . ?
C25 H29A 0.9700 . ?
C25 H29B 0.9700 . ?
C9 H11 0.9300 . ?
C7 C6 1.445(9) . ?
C19 C20 1.379(10) . ?
C19 H26 0.9300 . ?
C33 C34 1.358(12) . ?
C33 C41 1.416(10) . ?
C33 C32 1.484(10) . ?
C16 H15 0.9300 . ?
C17 H22A 0.9700 . ?
C17 H22B 0.9700 . ?
C20 C21 1.396(11) . ?
C20 H25 0.9300 . ?
C21 H24 0.9300 . ?
C31 C30 1.383(9) . ?
C31 C26 1.390(11) . ?
C37 C39 1.380(14) . ?
C37 C35 1.382(12) . ?
C34 C35 1.396(10) . ?
C34 H40 0.9300 . ?
C26 C27 1.405(11) . ?
C11 H17A 0.9600 . ?
C11 H17B 0.9600 . ?
C11 H17C 0.9600 . ?
C27 C28 1.404(10) . ?
C27 H36 0.9300 . ?
C6 C5 1.364(13) . ?
C6 H7 0.9300 . ?
C39 C41 1.406(11) . ?
C41 H44 0.9300 . ?
C4 C5 1.377(13) . ?
C4 C3 1.400(10) . ?
C4 H5 0.9300 . ?
C13 H21A 0.9600 . ?
C13 H21B 0.9600 . ?
C13 H21C 0.9600 . ?
C28 C29 1.374(13) . ?
C28 H35 0.9300 . ?
C15 H19A 0.9600 . ?
C15 H19B 0.9600 . ?
C15 H19C 0.9600 . ?
C3 H4 0.9300 . ?
C30 C29 1.379(12) . ?
C30 H33 0.9300 . ?
C5 H6 0.9300 . ?
C29 H34 0.9300 . ?
C38 H48A 0.9600 . ?
C38 H48B 0.9600 . ?
C38 H48C 0.9600 . ?
C40 H46A 0.9600 . ?
C40 H46B 0.9600 . ?
C40 H46C 0.9600 . ?
C36 H50A 0.9600 . ?
C36 H50B 0.9600 . ?
C36 H50C 0.9600 . ?

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
C10 O1 C11 116.1(6) . . ?
C14 O3 C15 118.8(6) . . ?
C12 O2 C13 115.1(6) . . ?
C37 O5 C38 113.1(7) . . ?
C1 N1 C2 106.5(7) . . ?
C1 N1 C17 125.3(6) . . ?
C2 N1 C17 123.9(8) . . ?
C32 N3 C26 104.6(6) . . ?
C32 N3 C25 132.4(7) . . ?
C26 N3 C25 122.7(7) . . ?
C1 N2 C7 100.7(7) . . ?
C32 N4 C31 103.8(7) . . ?
C39 O4 C40 120.1(8) . . ?
C35 O6 C36 118.1(7) . . ?
C22 C23 C18 120.6(7) . . ?
C22 C23 H28 119.7 . . ?
C18 C23 H28 119.7 . . ?
C21 C22 C23 121.2(8) . . ?
C21 C22 C25 122.2(7) . . ?
C23 C22 C25 116.6(7) . . ?
N1 C1 N2 114.3(6) . . ?
N1 C1 C8 124.7(7) . . ?
N2 C1 C8 120.6(8) . . ?
C7 C2 N1 105.6(8) . . ?
C7 C2 C3 124.2(8) . . ?
N1 C2 C3 130.2(9) . . ?
C19 C18 C23 116.8(7) . . ?
C19 C18 C17 127.3(8) . . ?
C23 C18 C17 115.9(7) . . ?
O3 C14 C12 117.1(7) . . ?
O3 C14 C16 122.5(8) . . ?
C12 C14 C16 120.2(7) . . ?
C9 C8 C16 121.4(7) . . ?
C9 C8 C1 120.1(7) . . ?
C16 C8 C1 118.5(7) . . ?
O1 C10 C9 125.7(7) . . ?
O1 C10 C12 114.3(7) . . ?
C9 C10 C12 119.5(8) . . ?
N3 C25 C22 113.7(7) . . ?
N3 C25 H29A 108.8 . . ?
C22 C25 H29A 108.8 . . ?
N3 C25 H29B 108.8 . . ?
C22 C25 H29B 108.8 . . ?
H29A C25 H29B 107.7 . . ?
C10 C9 C8 119.4(7) . . ?
C10 C9 H11 120.3 . . ?
C8 C9 H11 120.3 . . ?
C2 C7 N2 112.8(7) . . ?
C2 C7 C6 121.1(9) . . ?
N2 C7 C6 126.0(9) . . ?
C20 C19 C18 123.0(9) . . ?
C20 C19 H26 118.5 . . ?
C18 C19 H26 118.5 . . ?
C34 C33 C41 122.3(8) . . ?
C34 C33 C32 117.8(7) . . ?
C41 C33 C32 119.9(9) . . ?
C8 C16 C14 118.5(8) . . ?
C8 C16 H15 120.8 . . ?
C14 C16 H15 120.8 . . ?
C14 C12 O2 119.2(7) . . ?
C14 C12 C10 120.6(7) . . ?
O2 C12 C10 120.0(7) . . ?
N1 C17 C18 113.5(7) . . ?
N1 C17 H22A 108.9 . . ?
C18 C17 H22A 108.9 . . ?
N1 C17 H22B 108.9 . . ?
C18 C17 H22B 108.9 . . ?
H22A C17 H22B 107.7 . . ?
C19 C20 C21 119.7(8) . . ?
C19 C20 H25 120.1 . . ?
C21 C20 H25 120.1 . . ?
N4 C32 N3 115.2(7) . . ?
N4 C32 C33 120.9(8) . . ?
N3 C32 C33 123.7(7) . . ?
C22 C21 C20 118.5(8) . . ?
C22 C21 H24 120.7 . . ?
C20 C21 H24 120.7 . . ?
C30 C31 C26 121.1(9) . . ?
C30 C31 N4 128.8(9) . . ?
C26 C31 N4 110.0(7) . . ?
C39 C37 C35 118.6(8) . . ?
C39 C37 O5 120.5(8) . . ?
C35 C37 O5 120.9(10) . . ?
C33 C34 C35 119.3(8) . . ?
C33 C34 H40 120.3 . . ?
C35 C34 H40 120.3 . . ?
C31 C26 C27 122.1(8) . . ?
C31 C26 N3 106.3(8) . . ?
C27 C26 N3 131.7(8) . . ?
O1 C11 H17A 109.5 . . ?
O1 C11 H17B 109.5 . . ?
H17A C11 H17B 109.5 . . ?
O1 C11 H17C 109.5 . . ?
H17A C11 H17C 109.5 . . ?
H17B C11 H17C 109.5 . . ?
C28 C27 C26 116.0(9) . . ?
C28 C27 H36 122.0 . . ?
C26 C27 H36 122.0 . . ?
C5 C6 C7 114.6(10) . . ?
C5 C6 H7 122.7 . . ?
C7 C6 H7 122.7 . . ?
C37 C35 O6 115.5(8) . . ?
C37 C35 C34 121.1(10) . . ?
O6 C35 C34 123.4(9) . . ?
C37 C39 O4 115.9(8) . . ?
C37 C39 C41 122.5(9) . . ?
O4 C39 C41 121.5(10) . . ?
C39 C41 C33 116.2(9) . . ?
C39 C41 H44 121.9 . . ?
C33 C41 H44 121.9 . . ?
C5 C4 C3 122.5(9) . . ?
C5 C4 H5 118.7 . . ?
C3 C4 H5 118.7 . . ?
O2 C13 H21A 109.5 . . ?
O2 C13 H21B 109.5 . . ?
H21A C13 H21B 109.5 . . ?
O2 C13 H21C 109.5 . . ?
H21A C13 H21C 109.5 . . ?
H21B C13 H21C 109.5 . . ?
C29 C28 C27 120.7(9) . . ?
C29 C28 H35 119.7 . . ?
C27 C28 H35 119.7 . . ?
O3 C15 H19A 109.5 . . ?
O3 C15 H19B 109.5 . . ?
H19A C15 H19B 109.5 . . ?
O3 C15 H19C 109.5 . . ?
H19A C15 H19C 109.5 . . ?
H19B C15 H19C 109.5 . . ?
C4 C3 C2 113.6(10) . . ?
C4 C3 H4 123.2 . . ?
C2 C3 H4 123.2 . . ?
C29 C30 C31 116.7(10) . . ?
C29 C30 H33 121.7 . . ?
C31 C30 H33 121.7 . . ?
C6 C5 C4 124.0(9) . . ?
C6 C5 H6 118.0 . . ?
C4 C5 H6 118.0 . . ?
C28 C29 C30 123.4(9) . . ?
C28 C29 H34 118.3 . . ?
C30 C29 H34 118.3 . . ?
O5 C38 H48A 109.5 . . ?
O5 C38 H48B 109.5 . . ?
H48A C38 H48B 109.5 . . ?
O5 C38 H48C 109.5 . . ?
H48A C38 H48C 109.5 . . ?
H48B C38 H48C 109.5 . . ?
O4 C40 H46A 109.5 . . ?
O4 C40 H46B 109.5 . . ?
H46A C40 H46B 109.5 . . ?
O4 C40 H46C 109.5 . . ?
H46A C40 H46C 109.5 . . ?
H46B C40 H46C 109.5 . . ?
O6 C36 H50A 109.5 . . ?
O6 C36 H50B 109.5 . . ?
H50A C36 H50B 109.5 . . ?
O6 C36 H50C 109.5 . . ?
H50A C36 H50C 109.5 . . ?
H50B C36 H50C 109.5 . . ?

_refine_diff_density_max         0.199
_refine_diff_density_min         -0.200
_refine_diff_density_rms         0.048

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Complex4
_database_code_depnum_ccdc_archive 'CCDC 1885869'
loop_
_audit_author_name
_audit_author_address
'Shankar Bhaskaran'
;University of Hyderabad
India
;
_audit_update_record             
;
2019-04-06 deposited with the CCDC.	2019-04-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C156 H116 N16 O28 Re4'
_chemical_formula_sum            'C156 H116 N16 O28 Re4'
_chemical_formula_weight         3407.44

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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_H-M_alt        'P b c n'
_space_group_name_Hall           '-P 2n 2ab'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-x, y, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'x, -y, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   20.942(2)
_cell_length_b                   23.014(2)
_cell_length_c                   34.149(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     16458(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9620
_cell_measurement_theta_min      2.35
_cell_measurement_theta_max      26.32

_exptl_crystal_description       Block
_exptl_crystal_colour            'Greenish yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.375
_exptl_crystal_F_000             6752
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    3.001
_shelx_estimated_absorpt_T_min   0.753
_shelx_estimated_absorpt_T_max   0.817
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.753
_exptl_absorpt_correction_T_max  0.817
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            120616
_diffrn_reflns_av_unetI/netI     0.0964
_diffrn_reflns_av_R_equivalents  0.1776
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_theta_min         2.219
_diffrn_reflns_theta_max         25.681
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             15593
_reflns_number_gt                10085
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0547P)²+120.9868P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         15593
_refine_ls_number_parameters     938
_refine_ls_number_restraints     45
_refine_ls_R_factor_all          0.1358
_refine_ls_R_factor_gt           0.0858
_refine_ls_wR_factor_ref         0.1718
_refine_ls_wR_factor_gt          0.1538
_refine_ls_goodness_of_fit_ref   1.106
_refine_ls_restrained_S_all      1.105
_refine_ls_shift/su_max          0.041
_refine_ls_shift/su_mean         0.001

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
C1 C 0.4936(5) 0.5979(4) 0.5672(3) 0.039(3) Uani 1 1 d . . . . .
C2 C 0.5572(5) 0.5844(5) 0.5712(3) 0.045(3) Uani 1 1 d . . . . .
H2 H 0.570613 0.546000 0.569699 0.054 Uiso 1 1 calc R U . . .
C3 C 0.6011(5) 0.6284(4) 0.5776(3) 0.041(3) Uani 1 1 d . . . . .
H3 H 0.644046 0.619585 0.581207 0.049 Uiso 1 1 calc R U . . .
C4 C 0.5808(5) 0.6850(4) 0.5786(3) 0.037(2) Uani 1 1 d . . . . .
C5 C 0.5169(5) 0.6984(5) 0.5718(3) 0.041(3) Uani 1 1 d . . . . .
H5 H 0.503929 0.737054 0.570822 0.049 Uiso 1 1 calc R U . . .
C6 C 0.4726(5) 0.6547(4) 0.5664(3) 0.038(3) Uani 1 1 d . . . . .
H6 H 0.429750 0.663311 0.562291 0.046 Uiso 1 1 calc R U . . .
C7 C 0.4100(5) 0.5410(5) 0.5308(3) 0.038(2) Uani 1 1 d . . . . .
C8 C 0.4039(6) 0.5730(5) 0.4966(3) 0.054(3) Uani 1 1 d . . . . .
H8 H 0.427003 0.606846 0.492240 0.065 Uiso 1 1 calc R U . . .
C9 C 0.3614(7) 0.5513(6) 0.4696(4) 0.062(4) Uani 1 1 d . . . . .
H9 H 0.355100 0.571473 0.446308 0.075 Uiso 1 1 calc R U . . .
C10 C 0.3276(6) 0.5000(6) 0.4759(3) 0.059(3) Uani 1 1 d . . . . .
H10 H 0.298690 0.487406 0.457042 0.071 Uiso 1 1 calc R U . . .
C11 C 0.3359(5) 0.4676(5) 0.5094(3) 0.049(3) Uani 1 1 d . . . . .
H11 H 0.313817 0.433059 0.513414 0.059 Uiso 1 1 calc R U . . .
C12 C 0.3784(5) 0.4887(5) 0.5368(3) 0.040(3) Uani 1 1 d . . . . .
C13 C 0.4380(4) 0.5047(4) 0.5891(3) 0.032(2) Uani 1 1 d . . . . .
C14 C 0.4678(5) 0.5000(4) 0.6271(3) 0.036(2) Uani 1 1 d . . . . .
C15 C 0.4816(5) 0.5496(5) 0.6497(3) 0.041(3) Uani 1 1 d . . . . .
H15 H 0.469187 0.585940 0.640640 0.049 Uiso 1 1 calc R U . . .
C16 C 0.5129(5) 0.5454(6) 0.6847(3) 0.052(3) Uani 1 1 d . . . . .
H16 H 0.521866 0.578556 0.699220 0.062 Uiso 1 1 calc R U . . .
C17 C 0.5312(6) 0.4909(6) 0.6984(4) 0.064(4) Uani 1 1 d . . . . .
H17 H 0.553679 0.487740 0.721742 0.077 Uiso 1 1 calc R U . . .
C18 C 0.5165(5) 0.4430(5) 0.6780(3) 0.051(3) Uani 1 1 d . . . . .
H18 H 0.529113 0.407086 0.687714 0.062 Uiso 1 1 calc R U . . .
C19 C 0.4827(5) 0.4449(5) 0.6425(3) 0.041(3) Uani 1 1 d . . . . .
C20 C 0.2974(7) 0.3649(5) 0.5749(4) 0.061(4) Uani 1 1 d . . . . .
C21 C 0.4186(6) 0.3454(5) 0.5507(3) 0.054(3) Uani 1 1 d . . . . .
C22 C 0.3710(7) 0.3035(6) 0.6179(4) 0.074(4) Uani 1 1 d . . . . .
C23 C 0.5773(5) 0.7745(4) 0.6469(3) 0.041(3) Uani 1 1 d . . . . .
C24 C 0.5492(5) 0.7230(5) 0.6607(3) 0.047(3) Uani 1 1 d . . . . .
H24 H 0.563486 0.687368 0.651240 0.056 Uiso 1 1 calc R U . . .
C25 C 0.5007(6) 0.7244(6) 0.6879(4) 0.064(4) Uani 1 1 d . . . . .
H25 H 0.481872 0.690044 0.696395 0.076 Uiso 1 1 calc R U . . .
C26 C 0.4797(6) 0.7776(6) 0.7028(4) 0.064(4) Uani 1 1 d . . . . .
H26 H 0.446183 0.779083 0.720659 0.077 Uiso 1 1 calc R U . . .
C27 C 0.5090(6) 0.8269(6) 0.6910(4) 0.060(3) Uani 1 1 d . . . . .
H27 H 0.495437 0.861922 0.701753 0.072 Uiso 1 1 calc R U . . .
C28 C 0.5585(5) 0.8285(5) 0.6634(3) 0.037(2) Uani 1 1 d . . . . .
C29 C 0.6229(5) 0.7734(4) 0.6147(3) 0.035(2) Uani 1 1 d . . . . .
C30 C 0.7043(5) 0.7944(5) 0.5765(3) 0.041(3) Uani 1 1 d . . . . .
C31 C 0.6769(5) 0.7429(5) 0.5623(3) 0.043(3) Uani 1 1 d . . . . .
C32 C 0.7019(6) 0.7142(5) 0.5302(3) 0.059(3) Uani 1 1 d . . . . .
H32 H 0.683572 0.680039 0.521006 0.070 Uiso 1 1 calc R U . . .
C33 C 0.7548(7) 0.7380(6) 0.5124(4) 0.076(4) Uani 1 1 d . . . . .
H33 H 0.773562 0.719018 0.491268 0.092 Uiso 1 1 calc R U . . .
C34 C 0.7804(7) 0.7903(6) 0.5257(4) 0.078(5) Uani 1 1 d . . . . .
H34 H 0.814977 0.806476 0.512594 0.093 Uiso 1 1 calc R U . . .
C35 C 0.7559(6) 0.8186(5) 0.5578(3) 0.060(4) Uani 1 1 d . . . . .
H35 H 0.773678 0.853274 0.566577 0.072 Uiso 1 1 calc R U . . .
C36 C 0.7721(6) 0.9070(5) 0.6335(3) 0.049(3) Uani 1 1 d . . . . .
C37 C 0.6659(7) 0.9380(5) 0.5941(4) 0.071(4) Uani 1 1 d . . . . .
C38 C 0.6838(6) 0.9657(5) 0.6700(3) 0.049(3) Uani 1 1 d . . . . .
C39 C 0.3678(7) 0.9080(6) 0.7158(5) 0.073(4) Uani 1 1 d . . . . .
H39 H 0.394034 0.937652 0.706572 0.087 Uiso 1 1 calc R U . . .
C40 C 0.3367(8) 0.8717(7) 0.6891(4) 0.080(5) Uani 1 1 d . . . . .
H40 H 0.341583 0.878895 0.662446 0.096 Uiso 1 1 calc R U . . .
C41 C 0.2995(7) 0.8263(6) 0.7004(4) 0.071(4) Uani 1 1 d . . . . .
H41 H 0.280324 0.801465 0.682458 0.085 Uiso 1 1 calc R U . . .
C42 C 0.2920(5) 0.8193(5) 0.7414(3) 0.043(3) Uani 1 1 d . . . . .
C43 C 0.3199(5) 0.8564(5) 0.7680(3) 0.041(3) Uani 1 1 d . . . . .
C44 C 0.3603(6) 0.9005(5) 0.7552(3) 0.050(3) Uani 1 1 d . . . . .
H44 H 0.381500 0.924218 0.773045 0.061 Uiso 1 1 calc R U . . .
C45 C 0.2664(5) 0.7920(4) 0.8009(3) 0.037(2) Uani 1 1 d . . . . .
C46 C 0.2373(5) 0.7530(4) 0.8316(3) 0.039(3) Uani 1 1 d . . . . .
C47 C 0.1821(6) 0.7682(5) 0.8508(3) 0.055(3) Uani 1 1 d . . . . .
H47 H 0.162952 0.804119 0.846568 0.065 Uiso 1 1 calc R U . . .
C48 C 0.2658(5) 0.6989(4) 0.8369(3) 0.044(3) Uani 1 1 d . . . . .
H48 H 0.302849 0.689306 0.823321 0.053 Uiso 1 1 calc R U . . .
C49 C 0.2387(5) 0.6600(5) 0.8624(3) 0.048(3) Uani 1 1 d . . . . .
C50 C 0.1825(6) 0.6746(5) 0.8823(4) 0.063(4) Uani 1 1 d . . . . .
C51 C 0.1556(6) 0.7283(6) 0.8769(4) 0.068(4) Uani 1 1 d . . . . .
C52 C 0.0699(8) 0.7932(7) 0.8929(6) 0.127(8) Uani 1 1 d . . . . .
H52A H 0.032685 0.794915 0.909287 0.191 Uiso 1 1 calc R U . . .
H52B H 0.098548 0.824104 0.899848 0.191 Uiso 1 1 calc R U . . .
H52C H 0.057374 0.797435 0.865982 0.191 Uiso 1 1 calc R U . . .
C56 C 0.3093(6) 0.5828(5) 0.8421(4) 0.062(4) Uani 1 1 d . . . . .
H56A H 0.322379 0.544588 0.850058 0.094 Uiso 1 1 calc R U . . .
H56B H 0.290589 0.580829 0.816430 0.094 Uiso 1 1 calc R U . . .
H56C H 0.345746 0.608037 0.841472 0.094 Uiso 1 1 calc R U . . .
C57 C 0.2236(6) 0.7283(5) 0.7460(3) 0.054(3) Uani 1 1 d . . . . .
H57A H 0.203664 0.739276 0.721490 0.065 Uiso 1 1 calc R U . . .
H57B H 0.190158 0.716725 0.764047 0.065 Uiso 1 1 calc R U . . .
C58 C 0.2676(5) 0.6776(4) 0.7391(3) 0.039(3) Uani 1 1 d . . . . .
C59 C 0.2405(5) 0.6256(5) 0.7273(3) 0.046(3) Uani 1 1 d . . . . .
H59 H 0.196468 0.623323 0.724201 0.056 Uiso 1 1 calc R U . . .
C60 C 0.2784(5) 0.5760(5) 0.7200(3) 0.042(3) Uani 1 1 d . . . . .
C61 C 0.3434(6) 0.5779(5) 0.7257(3) 0.044(3) Uani 1 1 d . . . . .
H61 H 0.368319 0.545033 0.721407 0.052 Uiso 1 1 calc R U . . .
C62 C 0.3712(6) 0.6297(5) 0.7379(3) 0.049(3) Uani 1 1 d . . . . .
H62 H 0.415173 0.631528 0.741364 0.059 Uiso 1 1 calc R U . . .
C63 C 0.3346(5) 0.6785(5) 0.7449(3) 0.047(3) Uani 1 1 d . . . . .
H63 H 0.354163 0.712371 0.753617 0.056 Uiso 1 1 calc R U . . .
C64 C 0.2430(6) 0.5210(5) 0.7069(4) 0.055(3) Uani 1 1 d . . . . .
H64A H 0.219621 0.505226 0.729057 0.066 Uiso 1 1 calc R U . . .
H64B H 0.212200 0.531219 0.686869 0.066 Uiso 1 1 calc R U . . .
C65 C 0.3190(6) 0.4258(6) 0.7544(3) 0.061(4) Uani 1 1 d . . . . .
H65 H 0.295609 0.448303 0.771923 0.073 Uiso 1 1 calc R U . . .
C66 C 0.3581(7) 0.3804(7) 0.7671(4) 0.071(4) Uani 1 1 d . . . . .
H66 H 0.361689 0.373047 0.793803 0.085 Uiso 1 1 calc R U . . .
C67 C 0.3911(7) 0.3468(6) 0.7415(4) 0.071(4) Uani 1 1 d . . . . .
H67 H 0.415591 0.316236 0.751110 0.086 Uiso 1 1 calc R U . . .
C69 C 0.3895(6) 0.3566(5) 0.7014(3) 0.054(3) Uani 1 1 d . . . . .
H69 H 0.413669 0.333917 0.684398 0.065 Uiso 1 1 calc R U . . .
C70 C 0.3508(5) 0.4013(4) 0.6872(3) 0.041(3) Uani 1 1 d . . . . .
C71 C 0.3166(5) 0.4356(5) 0.7140(3) 0.046(3) Uani 1 1 d . . . . .
C72 C 0.3012(5) 0.4671(5) 0.6535(3) 0.037(3) Uani 1 1 d . . . . .
C73 C 0.2785(5) 0.5073(4) 0.6226(3) 0.042(3) Uani 1 1 d . . . . .
C75 C 0.2316(6) 0.4927(6) 0.5957(4) 0.062(3) Uani 1 1 d . . . . .
H75 H 0.212969 0.456023 0.596037 0.075 Uiso 1 1 calc R U . . .
C76 C 0.2136(7) 0.5328(7) 0.5688(4) 0.074(4) Uani 1 1 d . . . . .
C77 C 0.2390(8) 0.5893(6) 0.5690(4) 0.073(4) Uani 1 1 d . . . . .
C78 C 0.2851(6) 0.6045(5) 0.5961(4) 0.059(3) Uani 1 1 d . . . . .
C79 C 0.3040(5) 0.5622(5) 0.6230(3) 0.046(3) Uani 1 1 d . . . . .
H79 H 0.334797 0.571464 0.641577 0.055 Uiso 1 1 calc R U . . .
C80 C 0.3302(11) 0.6845(7) 0.6282(5) 0.136(8) Uani 1 1 d . . . . .
H80A H 0.345719 0.722903 0.622872 0.204 Uiso 1 1 calc R U . . .
H80B H 0.295564 0.686650 0.646631 0.204 Uiso 1 1 calc R U . . .
H80C H 0.363993 0.661392 0.639103 0.204 Uiso 1 1 calc R U . . .
C81 C 0.1714(12) 0.6637(12) 0.5491(9) 0.213(15) Uani 1 1 d . . . . .
H81A H 0.163223 0.689838 0.527798 0.319 Uiso 1 1 calc R U . . .
H81B H 0.134457 0.639915 0.553572 0.319 Uiso 1 1 calc R U . . .
H81C H 0.180687 0.685677 0.572350 0.319 Uiso 1 1 calc R U . . .
C82 C 0.1401(10) 0.4711(9) 0.5361(6) 0.139(8) Uani 1 1 d . . . . .
H82A H 0.109798 0.472308 0.515058 0.208 Uiso 1 1 calc R U . . .
H82B H 0.172220 0.442512 0.530514 0.208 Uiso 1 1 calc R U . . .
H82C H 0.118589 0.461030 0.560009 0.208 Uiso 1 1 calc R U . . .
N1 N 0.3972(4) 0.4667(3) 0.5733(2) 0.035(2) Uani 1 1 d . . . . .
N2 N 0.4482(4) 0.5507(4) 0.5638(2) 0.036(2) Uani 1 1 d . . . . .
N3 N 0.6257(4) 0.7301(3) 0.5866(2) 0.037(2) Uani 1 1 d . . . . .
N4 N 0.6692(4) 0.8121(3) 0.6092(2) 0.038(2) Uani 1 1 d . . . . .
N5 N 0.3021(4) 0.8388(3) 0.8057(2) 0.035(2) Uani 1 1 d . . . . .
N6 N 0.2579(5) 0.7785(4) 0.7622(3) 0.047(2) Uani 1 1 d . . . . .
N7 N 0.2861(5) 0.4762(4) 0.6916(3) 0.047(2) Uani 1 1 d . . . . .
N8 N 0.3399(4) 0.4211(4) 0.6498(2) 0.037(2) Uani 1 1 d . . . . .
O1 O 0.6854(5) 1.0094(4) 0.6861(3) 0.082(3) Uani 1 1 d . . . . .
O2 O 0.8247(4) 0.9175(4) 0.6301(2) 0.068(3) Uani 1 1 d . . . . .
O3 O 0.6572(7) 0.9655(5) 0.5671(3) 0.111(4) Uani 1 1 d . . . . .
O4 O 0.5841(3) 0.8788(3) 0.6546(2) 0.0483(19) Uani 1 1 d . . . . .
O5 O 0.2473(5) 0.3542(5) 0.5624(3) 0.094(4) Uani 1 1 d . . . . .
O6 O 0.4427(5) 0.3253(5) 0.5242(3) 0.090(3) Uani 1 1 d . . . . .
O7 O 0.3624(8) 0.2556(4) 0.6293(4) 0.136(5) Uani 1 1 d . . . . .
O8 O 0.4676(3) 0.3955(3) 0.6250(2) 0.0450(18) Uani 1 1 d . . . . .
O9 O 0.1010(5) 0.7388(5) 0.8981(3) 0.100(4) Uani 1 1 d . . . . .
C55 C 0.1710(15) 0.6179(17) 0.9347(8) 0.093(8) Uani 0.54(2) 1 d D U P A 1
H55A H 0.143698 0.588549 0.945657 0.139 Uiso 0.54(2) 1 calc R U P A 1
H55B H 0.213325 0.602507 0.931666 0.139 Uiso 0.54(2) 1 calc R U P A 1
H55C H 0.172247 0.650815 0.951987 0.139 Uiso 0.54(2) 1 calc R U P A 1
O10 O 0.1497(15) 0.6333(12) 0.9018(8) 0.083(7) Uani 0.54(2) 1 d D U P A 1
C55' C 0.1281(19) 0.6057(18) 0.8988(11) 0.101(10) Uani 0.46(2) 1 d D U P A 2
H55D H 0.108867 0.580240 0.917626 0.152 Uiso 0.46(2) 1 calc R U P A 2
H55E H 0.095299 0.624085 0.883492 0.152 Uiso 0.46(2) 1 calc R U P A 2
H55F H 0.155560 0.583748 0.881822 0.152 Uiso 0.46(2) 1 calc R U P A 2
O10' O 0.1602(15) 0.6438(10) 0.9162(9) 0.076(7) Uani 0.46(2) 1 d D U P A 2
O11 O 0.2635(4) 0.6048(3) 0.8691(2) 0.062(2) Uani 1 1 d . . . . .
O12 O 0.3089(5) 0.6593(4) 0.5939(3) 0.082(3) Uani 1 1 d . . . . .
O13 O 0.2223(6) 0.6293(5) 0.5402(3) 0.108(4) Uani 1 1 d . . . . .
O14 O 0.1676(7) 0.5232(6) 0.5401(4) 0.125(5) Uani 1 1 d . . . . .
Re1 Re 0.68172(2) 0.89352(2) 0.64134(2) 0.04130(14) Uani 1 1 d . . . . .
Re2 Re 0.37949(2) 0.37920(2) 0.59652(2) 0.04156(14) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
C1 C2 1.374(15) . ?
C1 C6 1.379(14) . ?
C1 N2 1.450(12) . ?
C2 C3 1.385(14) . ?
C2 H2 0.9300 . ?
C3 C4 1.371(14) . ?
C3 H3 0.9300 . ?
C4 C5 1.394(14) . ?
C4 N3 1.427(12) . ?
C5 C6 1.380(13) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 C8 1.384(15) . ?
C7 C12 1.390(14) . ?
C7 N2 1.400(12) . ?
C8 C9 1.376(16) . ?
C8 H8 0.9300 . ?
C9 C10 1.392(17) . ?
C9 H9 0.9300 . ?
C10 C11 1.378(16) . ?
C10 H10 0.9300 . ?
C11 C12 1.379(14) . ?
C11 H11 0.9300 . ?
C12 N1 1.403(12) . ?
C13 N1 1.337(11) . ?
C13 N2 1.383(12) . ?
C13 C14 1.444(13) . ?
C14 C15 1.407(13) . ?
C14 C19 1.408(14) . ?
C15 C16 1.366(14) . ?
C15 H15 0.9300 . ?
C16 C17 1.391(17) . ?
C16 H16 0.9300 . ?
C17 C18 1.340(16) . ?
C17 H17 0.9300 . ?
C18 C19 1.404(14) . ?
C18 H18 0.9300 . ?
C19 O8 1.323(12) . ?
C20 O5 1.157(15) . ?
C20 Re2 1.901(15) . ?
C21 O6 1.136(13) . ?
C21 Re2 1.930(12) . ?
C22 O7 1.183(16) . ?
C22 Re2 1.898(15) . ?
C23 C24 1.405(14) . ?
C23 C28 1.420(14) . ?
C23 C29 1.457(14) . ?
C24 C25 1.379(15) . ?
C24 H24 0.9300 . ?
C25 C26 1.395(17) . ?
C25 H25 0.9300 . ?
C26 C27 1.352(17) . ?
C26 H26 0.9300 . ?
C27 C28 1.399(15) . ?
C27 H27 0.9300 . ?
C28 O4 1.311(12) . ?
C29 N4 1.330(12) . ?
C29 N3 1.386(12) . ?
C30 C35 1.371(14) . ?
C30 N4 1.398(13) . ?
C30 C31 1.403(14) . ?
C31 C32 1.382(15) . ?
C31 N3 1.386(12) . ?
C32 C33 1.378(16) . ?
C32 H32 0.9300 . ?
C33 C34 1.395(17) . ?
C33 H33 0.9300 . ?
C34 C35 1.373(16) . ?
C34 H34 0.9300 . ?
C35 H35 0.9300 . ?
C36 O2 1.134(13) . ?
C36 Re1 1.936(13) . ?
C37 O3 1.132(15) . ?
C37 Re1 1.940(15) . ?
C38 O1 1.148(13) . ?
C38 Re1 1.928(12) . ?
C39 C44 1.368(17) . ?
C39 C40 1.40(2) . ?
C39 H39 0.9300 . ?
C40 C41 1.36(2) . ?
C40 H40 0.9300 . ?
C41 C42 1.416(16) . ?
C41 H41 0.9300 . ?
C42 C43 1.376(15) . ?
C42 N6 1.378(14) . ?
C43 C44 1.391(15) . ?
C43 N5 1.401(12) . ?
C44 H44 0.9300 . ?
C45 N5 1.323(12) . ?
C45 N6 1.368(13) . ?
C45 C46 1.509(14) . ?
C46 C47 1.375(15) . ?
C46 C48 1.392(14) . ?
C47 C51 1.394(16) . ?
C47 H47 0.9300 . ?
C48 C49 1.372(14) . ?
C48 H48 0.9300 . ?
C49 O11 1.393(13) . ?
C49 C50 1.400(16) . ?
C50 O10 1.35(3) . ?
C50 C51 1.371(17) . ?
C50 O10' 1.43(3) . ?
C51 O9 1.375(14) . ?
C52 O9 1.423(16) . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C56 O11 1.424(14) . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9600 . ?
C56 H56C 0.9600 . ?
C57 N6 1.469(14) . ?
C57 C58 1.505(14) . ?
C57 H57A 0.9700 . ?
C57 H57B 0.9700 . ?
C58 C59 1.383(14) . ?
C58 C63 1.417(15) . ?
C59 C60 1.414(14) . ?
C59 H59 0.9300 . ?
C60 C61 1.374(15) . ?
C60 C64 1.533(14) . ?
C61 C62 1.392(15) . ?
C61 H61 0.9300 . ?
C62 C63 1.380(14) . ?
C62 H62 0.9300 . ?
C63 H63 0.9300 . ?
C64 N7 1.467(13) . ?
C64 H64A 0.9700 . ?
C64 H64B 0.9700 . ?
C65 C66 1.397(18) . ?
C65 C71 1.401(15) . ?
C65 H65 0.9300 . ?
C66 C67 1.357(19) . ?
C66 H66 0.9300 . ?
C67 C69 1.388(17) . ?
C67 H67 0.9300 . ?
C69 C70 1.398(15) . ?
C69 H69 0.9300 . ?
C70 N8 1.373(13) . ?
C70 C71 1.403(15) . ?
C71 N7 1.366(14) . ?
C72 N8 1.339(13) . ?
C72 N7 1.353(13) . ?
C72 C73 1.483(15) . ?
C73 C79 1.371(14) . ?
C73 C75 1.388(15) . ?
C75 C76 1.355(18) . ?
C75 H75 0.9300 . ?
C76 O14 1.391(16) . ?
C76 C77 1.405(19) . ?
C77 C78 1.385(19) . ?
C77 O13 1.392(16) . ?
C78 O12 1.357(14) . ?
C78 C79 1.394(16) . ?
C79 H79 0.9300 . ?
C80 O12 1.382(18) . ?
C80 H80A 0.9600 . ?
C80 H80B 0.9600 . ?
C80 H80C 0.9600 . ?
C81 O13 1.36(2) . ?
C81 H81A 0.9600 . ?
C81 H81B 0.9600 . ?
C81 H81C 0.9600 . ?
C82 O14 1.338(19) . ?
C82 H82A 0.9600 . ?
C82 H82B 0.9600 . ?
C82 H82C 0.9600 . ?
N1 Re2 2.195(8) . ?
N4 Re1 2.189(8) . ?
N5 Re1 2.229(8) 3_656 ?
N8 Re2 2.221(8) . ?
O4 Re1 2.121(7) . ?
O8 Re2 2.119(7) . ?
C55 O10 1.26(3) . ?
C55 H55A 0.9600 . ?
C55 H55B 0.9600 . ?
C55 H55C 0.9600 . ?
C55' O10' 1.25(3) . ?
C55' H55D 0.9600 . ?
C55' H55E 0.9600 . ?
C55' H55F 0.9600 . ?

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
C2 C1 C6 121.6(9) . . ?
C2 C1 N2 118.4(10) . . ?
C6 C1 N2 120.0(9) . . ?
C1 C2 C3 119.7(10) . . ?
C1 C2 H2 120.2 . . ?
C3 C2 H2 120.2 . . ?
C4 C3 C2 119.5(10) . . ?
C4 C3 H3 120.3 . . ?
C2 C3 H3 120.3 . . ?
C3 C4 C5 120.3(9) . . ?
C3 C4 N3 119.4(10) . . ?
C5 C4 N3 120.3(9) . . ?
C6 C5 C4 120.4(10) . . ?
C6 C5 H5 119.8 . . ?
C4 C5 H5 119.8 . . ?
C1 C6 C5 118.3(9) . . ?
C1 C6 H6 120.8 . . ?
C5 C6 H6 120.8 . . ?
C8 C7 C12 122.8(10) . . ?
C8 C7 N2 130.3(10) . . ?
C12 C7 N2 106.8(9) . . ?
C9 C8 C7 115.6(11) . . ?
C9 C8 H8 122.2 . . ?
C7 C8 H8 122.2 . . ?
C8 C9 C10 122.1(11) . . ?
C8 C9 H9 118.9 . . ?
C10 C9 H9 118.9 . . ?
C11 C10 C9 121.5(11) . . ?
C11 C10 H10 119.2 . . ?
C9 C10 H10 119.2 . . ?
C10 C11 C12 117.1(11) . . ?
C10 C11 H11 121.5 . . ?
C12 C11 H11 121.5 . . ?
C11 C12 C7 120.7(10) . . ?
C11 C12 N1 131.1(10) . . ?
C7 C12 N1 108.1(9) . . ?
N1 C13 N2 110.3(8) . . ?
N1 C13 C14 126.1(9) . . ?
N2 C13 C14 123.6(8) . . ?
C15 C14 C19 118.7(9) . . ?
C15 C14 C13 121.4(9) . . ?
C19 C14 C13 119.9(9) . . ?
C16 C15 C14 121.4(11) . . ?
C16 C15 H15 119.3 . . ?
C14 C15 H15 119.3 . . ?
C15 C16 C17 119.3(11) . . ?
C15 C16 H16 120.4 . . ?
C17 C16 H16 120.4 . . ?
C18 C17 C16 120.2(11) . . ?
C18 C17 H17 119.9 . . ?
C16 C17 H17 119.9 . . ?
C17 C18 C19 122.6(12) . . ?
C17 C18 H18 118.7 . . ?
C19 C18 H18 118.7 . . ?
O8 C19 C18 118.9(10) . . ?
O8 C19 C14 123.6(9) . . ?
C18 C19 C14 117.4(10) . . ?
O5 C20 Re2 177.5(13) . . ?
O6 C21 Re2 178.6(11) . . ?
O7 C22 Re2 175.2(14) . . ?
C24 C23 C28 119.3(9) . . ?
C24 C23 C29 120.8(9) . . ?
C28 C23 C29 119.8(9) . . ?
C25 C24 C23 120.9(11) . . ?
C25 C24 H24 119.5 . . ?
C23 C24 H24 119.5 . . ?
C24 C25 C26 120.0(12) . . ?
C24 C25 H25 120.0 . . ?
C26 C25 H25 120.0 . . ?
C27 C26 C25 119.0(12) . . ?
C27 C26 H26 120.5 . . ?
C25 C26 H26 120.5 . . ?
C26 C27 C28 124.0(11) . . ?
C26 C27 H27 118.0 . . ?
C28 C27 H27 118.0 . . ?
O4 C28 C27 118.7(10) . . ?
O4 C28 C23 124.5(9) . . ?
C27 C28 C23 116.7(10) . . ?
N4 C29 N3 110.5(8) . . ?
N4 C29 C23 124.9(9) . . ?
N3 C29 C23 124.4(9) . . ?
C35 C30 N4 131.9(10) . . ?
C35 C30 C31 120.4(10) . . ?
N4 C30 C31 107.7(8) . . ?
C32 C31 N3 131.6(10) . . ?
C32 C31 C30 121.4(10) . . ?
N3 C31 C30 106.9(9) . . ?
C33 C32 C31 117.7(11) . . ?
C33 C32 H32 121.1 . . ?
C31 C32 H32 121.1 . . ?
C32 C33 C34 120.5(11) . . ?
C32 C33 H33 119.8 . . ?
C34 C33 H33 119.8 . . ?
C35 C34 C33 121.8(11) . . ?
C35 C34 H34 119.1 . . ?
C33 C34 H34 119.1 . . ?
C30 C35 C34 118.2(11) . . ?
C30 C35 H35 120.9 . . ?
C34 C35 H35 120.9 . . ?
O2 C36 Re1 176.4(11) . . ?
O3 C37 Re1 177.9(12) . . ?
O1 C38 Re1 178.0(10) . . ?
C44 C39 C40 120.8(13) . . ?
C44 C39 H39 119.6 . . ?
C40 C39 H39 119.6 . . ?
C41 C40 C39 122.7(13) . . ?
C41 C40 H40 118.6 . . ?
C39 C40 H40 118.6 . . ?
C40 C41 C42 115.6(14) . . ?
C40 C41 H41 122.2 . . ?
C42 C41 H41 122.2 . . ?
C43 C42 N6 107.5(9) . . ?
C43 C42 C41 122.3(12) . . ?
N6 C42 C41 130.2(12) . . ?
C42 C43 C44 120.3(10) . . ?
C42 C43 N5 108.4(9) . . ?
C44 C43 N5 131.3(11) . . ?
C39 C44 C43 118.1(13) . . ?
C39 C44 H44 121.0 . . ?
C43 C44 H44 121.0 . . ?
N5 C45 N6 112.2(9) . . ?
N5 C45 C46 128.8(9) . . ?
N6 C45 C46 119.0(9) . . ?
C47 C46 C48 121.8(10) . . ?
C47 C46 C45 121.4(9) . . ?
C48 C46 C45 116.6(9) . . ?
C46 C47 C51 118.2(11) . . ?
C46 C47 H47 120.9 . . ?
C51 C47 H47 120.9 . . ?
C49 C48 C46 119.2(10) . . ?
C49 C48 H48 120.4 . . ?
C46 C48 H48 120.4 . . ?
C48 C49 O11 123.1(10) . . ?
C48 C49 C50 120.0(10) . . ?
O11 C49 C50 116.9(10) . . ?
O10 C50 C51 119.4(18) . . ?
O10 C50 C49 120.1(17) . . ?
C51 C50 C49 119.7(11) . . ?
C51 C50 O10' 114.7(16) . . ?
C49 C50 O10' 123.2(16) . . ?
C50 C51 O9 115.5(11) . . ?
C50 C51 C47 121.1(12) . . ?
O9 C51 C47 123.4(12) . . ?
O9 C52 H52A 109.5 . . ?
O9 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
O9 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
O11 C56 H56A 109.5 . . ?
O11 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
O11 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
N6 C57 C58 111.7(9) . . ?
N6 C57 H57A 109.3 . . ?
C58 C57 H57A 109.3 . . ?
N6 C57 H57B 109.3 . . ?
C58 C57 H57B 109.3 . . ?
H57A C57 H57B 107.9 . . ?
C59 C58 C63 117.3(10) . . ?
C59 C58 C57 117.7(10) . . ?
C63 C58 C57 125.0(10) . . ?
C58 C59 C60 121.3(10) . . ?
C58 C59 H59 119.3 . . ?
C60 C59 H59 119.3 . . ?
C61 C60 C59 120.3(10) . . ?
C61 C60 C64 123.1(10) . . ?
C59 C60 C64 116.5(10) . . ?
C60 C61 C62 118.9(10) . . ?
C60 C61 H61 120.5 . . ?
C62 C61 H61 120.5 . . ?
C63 C62 C61 121.1(11) . . ?
C63 C62 H62 119.4 . . ?
C61 C62 H62 119.4 . . ?
C62 C63 C58 120.9(10) . . ?
C62 C63 H63 119.5 . . ?
C58 C63 H63 119.5 . . ?
N7 C64 C60 112.7(9) . . ?
N7 C64 H64A 109.1 . . ?
C60 C64 H64A 109.1 . . ?
N7 C64 H64B 109.1 . . ?
C60 C64 H64B 109.1 . . ?
H64A C64 H64B 107.8 . . ?
C66 C65 C71 116.6(13) . . ?
C66 C65 H65 121.7 . . ?
C71 C65 H65 121.7 . . ?
C67 C66 C65 121.7(13) . . ?
C67 C66 H66 119.2 . . ?
C65 C66 H66 119.2 . . ?
C66 C67 C69 122.1(14) . . ?
C66 C67 H67 119.0 . . ?
C69 C67 H67 119.0 . . ?
C67 C69 C70 118.4(12) . . ?
C67 C69 H69 120.8 . . ?
C70 C69 H69 120.8 . . ?
N8 C70 C69 131.5(10) . . ?
N8 C70 C71 109.5(9) . . ?
C69 C70 C71 118.9(11) . . ?
N7 C71 C65 132.8(12) . . ?
N7 C71 C70 105.0(9) . . ?
C65 C71 C70 122.3(12) . . ?
N8 C72 N7 110.8(9) . . ?
N8 C72 C73 128.4(9) . . ?
N7 C72 C73 120.7(9) . . ?
C79 C73 C75 120.3(11) . . ?
C79 C73 C72 116.4(10) . . ?
C75 C73 C72 123.2(10) . . ?
C76 C75 C73 118.8(12) . . ?
C76 C75 H75 120.6 . . ?
C73 C75 H75 120.6 . . ?
C75 C76 O14 124.3(14) . . ?
C75 C76 C77 121.4(13) . . ?
O14 C76 C77 114.3(14) . . ?
C78 C77 O13 118.8(13) . . ?
C78 C77 C76 120.2(12) . . ?
O13 C77 C76 120.9(14) . . ?
O12 C78 C77 117.0(12) . . ?
O12 C78 C79 125.6(12) . . ?
C77 C78 C79 117.5(12) . . ?
C73 C79 C78 121.8(11) . . ?
C73 C79 H79 119.1 . . ?
C78 C79 H79 119.1 . . ?
O12 C80 H80A 109.5 . . ?
O12 C80 H80B 109.5 . . ?
H80A C80 H80B 109.5 . . ?
O12 C80 H80C 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
O13 C81 H81A 109.5 . . ?
O13 C81 H81B 109.5 . . ?
H81A C81 H81B 109.5 . . ?
O13 C81 H81C 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
O14 C82 H82A 109.5 . . ?
O14 C82 H82B 109.5 . . ?
H82A C82 H82B 109.5 . . ?
O14 C82 H82C 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C13 N1 C12 107.6(8) . . ?
C13 N1 Re2 124.3(6) . . ?
C12 N1 Re2 127.2(6) . . ?
C13 N2 C7 107.2(8) . . ?
C13 N2 C1 128.6(8) . . ?
C7 N2 C1 123.9(8) . . ?
C29 N3 C31 107.2(8) . . ?
C29 N3 C4 128.7(8) . . ?
C31 N3 C4 123.5(8) . . ?
C29 N4 C30 107.7(8) . . ?
C29 N4 Re1 126.1(7) . . ?
C30 N4 Re1 125.9(6) . . ?
C45 N5 C43 105.7(8) . . ?
C45 N5 Re1 130.3(6) . 3_656 ?
C43 N5 Re1 122.9(7) . 3_656 ?
C45 N6 C42 106.1(9) . . ?
C45 N6 C57 127.2(10) . . ?
C42 N6 C57 126.5(9) . . ?
C72 N7 C71 108.8(9) . . ?
C72 N7 C64 126.6(10) . . ?
C71 N7 C64 124.6(10) . . ?
C72 N8 C70 105.9(8) . . ?
C72 N8 Re2 130.3(7) . . ?
C70 N8 Re2 123.8(7) . . ?
C28 O4 Re1 125.8(6) . . ?
C19 O8 Re2 124.5(6) . . ?
C51 O9 C52 118.0(10) . . ?
O10 C55 H55A 109.5 . . ?
O10 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
O10 C55 H55C 109.4 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C55 O10 C50 117(3) . . ?
O10' C55' H55D 109.3 . . ?
O10' C55' H55E 109.5 . . ?
H55D C55' H55E 109.5 . . ?
O10' C55' H55F 109.5 . . ?
H55D C55' H55F 109.5 . . ?
H55E C55' H55F 109.5 . . ?
C55' O10' C50 98(3) . . ?
C49 O11 C56 118.0(9) . . ?
C78 O12 C80 117.4(11) . . ?
C81 O13 C77 115.0(15) . . ?
C82 O14 C76 120.6(14) . . ?
C38 Re1 C36 84.8(5) . . ?
C38 Re1 C37 88.4(5) . . ?
C36 Re1 C37 88.1(6) . . ?
C38 Re1 O4 92.9(4) . . ?
C36 Re1 O4 175.6(4) . . ?
C37 Re1 O4 95.6(5) . . ?
C38 Re1 N4 174.4(4) . . ?
C36 Re1 N4 100.7(4) . . ?
C37 Re1 N4 90.8(4) . . ?
O4 Re1 N4 81.6(3) . . ?
C38 Re1 N5 94.1(4) . 3_656 ?
C36 Re1 N5 93.1(4) . 3_656 ?
C37 Re1 N5 177.3(4) . 3_656 ?
O4 Re1 N5 83.3(3) . 3_656 ?
N4 Re1 N5 86.7(3) . 3_656 ?
C22 Re2 C20 84.6(6) . . ?
C22 Re2 C21 88.9(6) . . ?
C20 Re2 C21 89.9(5) . . ?
C22 Re2 O8 93.9(5) . . ?
C20 Re2 O8 175.5(4) . . ?
C21 Re2 O8 94.2(4) . . ?
C22 Re2 N1 175.4(5) . . ?
C20 Re2 N1 99.9(4) . . ?
C21 Re2 N1 90.3(4) . . ?
O8 Re2 N1 81.7(3) . . ?
C22 Re2 N8 92.8(5) . . ?
C20 Re2 N8 93.2(4) . . ?
C21 Re2 N8 176.5(4) . . ?
O8 Re2 N8 82.7(3) . . ?
N1 Re2 N8 87.7(3) . . ?

_refine_diff_density_max         1.560
_refine_diff_density_min         -1.055
_refine_diff_density_rms         0.143



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Complex5
_database_code_depnum_ccdc_archive 'CCDC 1885872'
loop_
_audit_author_name
_audit_author_address
'Shankar Bhaskaran'
;University of Hyderabad
India
;
_audit_update_record             
;
2019-04-06 deposited with the CCDC.	2019-04-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C148 H92 N16 O24 Re4'
_chemical_formula_sum            'C148 H92 N16 O24 Re4'
_chemical_formula_weight         3223.17

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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           56
_space_group_name_H-M_alt        'P c c n'
_space_group_name_Hall           '-P 2ab 2ac'

_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.
;

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'

_cell_length_a                   18.7918(6)
_cell_length_b                   23.7918(7)
_cell_length_c                   35.3639(11)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     15810.9(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9772
_cell_measurement_theta_min      2.46
_cell_measurement_theta_max      25.69

_exptl_crystal_description       Block
_exptl_crystal_colour            Green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.354
_exptl_crystal_F_000             6336
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    3.118
_shelx_estimated_absorpt_T_min   0.706
_shelx_estimated_absorpt_T_max   0.789
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.706
_exptl_absorpt_correction_T_max  0.789
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            75563
_diffrn_reflns_av_unetI/netI     0.0334
_diffrn_reflns_av_R_equivalents  0.0470
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_theta_min         2.168
_diffrn_reflns_theta_max         25.694
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             14987
_reflns_number_gt                12436
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0261P)²+67.3488P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         14987
_refine_ls_number_parameters     938
_refine_ls_number_restraints     222
_refine_ls_R_factor_all          0.0497
_refine_ls_R_factor_gt           0.0369
_refine_ls_wR_factor_ref         0.0858
_refine_ls_wR_factor_gt          0.0793
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_restrained_S_all      1.044
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

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
C1 C 0.3715(2) 0.63626(19) 0.36273(12) 0.0248(10) Uani 1 1 d . . . . .
H1 H 0.330297 0.621565 0.352088 0.030 Uiso 1 1 calc R U . . .
C2 C 0.3711(2) 0.68927(19) 0.37917(12) 0.0260(10) Uani 1 1 d . . . . .
H2 H 0.329044 0.709914 0.379647 0.031 Uiso 1 1 calc R U . . .
C3 C 0.4320(2) 0.71174(19) 0.39482(12) 0.0257(10) Uani 1 1 d . . . . .
H3 H 0.430540 0.746969 0.406184 0.031 Uiso 1 1 calc R U . . .
C4 C 0.4959(2) 0.68180(19) 0.39366(12) 0.0244(9) Uani 1 1 d . . . . .
C5 C 0.4954(2) 0.62867(19) 0.37767(11) 0.0246(10) Uani 1 1 d . . . . .
H5 H 0.537414 0.608027 0.377231 0.029 Uiso 1 1 calc R U . . .
C6 C 0.4346(2) 0.60529(19) 0.36235(11) 0.0261(10) Uani 1 1 d . . . . .
C7 C 0.4398(3) 0.5465(2) 0.34571(13) 0.0285(10) Uani 1 1 d . . . . .
H7A H 0.472320 0.547244 0.324426 0.034 Uiso 1 1 calc R U . . .
H7B H 0.459651 0.521436 0.364611 0.034 Uiso 1 1 calc R U . . .
C8 C 0.5659(3) 0.7045(2) 0.40861(14) 0.0323(11) Uani 1 1 d . . . . .
H8A H 0.582042 0.680655 0.429157 0.039 Uiso 1 1 calc R U . . .
H8B H 0.601252 0.702690 0.388666 0.039 Uiso 1 1 calc R U . . .
C9 C 0.5639(3) 0.7809(2) 0.45882(13) 0.0304(11) Uani 1 1 d . . . . .
C10 C 0.5546(2) 0.8086(2) 0.39894(13) 0.0278(10) Uani 1 1 d . . . . .
C11 C 0.5507(3) 0.8127(2) 0.35970(13) 0.0335(11) Uani 1 1 d . . . . .
H11 H 0.552493 0.781266 0.344089 0.040 Uiso 1 1 calc R U . . .
C12 C 0.5440(3) 0.8665(2) 0.34554(13) 0.0336(11) Uani 1 1 d . . . . .
H12 H 0.542316 0.871627 0.319483 0.040 Uiso 1 1 calc R U . . .
C13 C 0.5395(3) 0.9136(2) 0.36913(13) 0.0330(11) Uani 1 1 d . . . . .
H13 H 0.533714 0.948951 0.358395 0.040 Uiso 1 1 calc R U . . .
C14 C 0.5436(3) 0.9087(2) 0.40810(13) 0.0298(11) Uani 1 1 d . . . . .
H14 H 0.540529 0.940090 0.423677 0.036 Uiso 1 1 calc R U . . .
C15 C 0.5525(2) 0.8554(2) 0.42294(12) 0.0282(10) Uani 1 1 d . . . . .
C16 C 0.5812(15) 0.7462(15) 0.4893(11) 0.034(3) Uani 0.339(7) 1 d . U P A 1
C17 C 0.5298(12) 0.7058(13) 0.4972(8) 0.037(3) Uani 0.339(7) 1 d . U P A 1
H17 H 0.488655 0.704925 0.482633 0.045 Uiso 0.339(7) 1 calc R U P A 1
C18 C 0.5376(12) 0.6667(12) 0.5261(8) 0.040(4) Uani 0.339(7) 1 d . U P A 1
H18 H 0.502845 0.640065 0.531460 0.049 Uiso 0.339(7) 1 calc R U P A 1
C21 C 0.6435(11) 0.7499(8) 0.5101(7) 0.027(3) Uani 0.339(7) 1 d . U P A 1
H21 H 0.679944 0.774878 0.504301 0.033 Uiso 0.339(7) 1 calc R U P A 1
C16A C 0.5664(7) 0.7389(7) 0.4911(4) 0.035(2) Uani 0.661(7) 1 d . U P A 2
C17A C 0.5066(6) 0.7045(5) 0.4991(3) 0.038(2) Uani 0.661(7) 1 d . U P A 2
H17' H 0.465135 0.707353 0.484800 0.046 Uiso 0.661(7) 1 calc R U P A 2
C18A C 0.5117(7) 0.6661(6) 0.5291(5) 0.049(2) Uani 0.661(7) 1 d . U P A 2
C19A C 0.5737(7) 0.6617(5) 0.5496(3) 0.057(2) Uani 0.661(7) 1 d . U P A 2
C20A C 0.6313(7) 0.6925(6) 0.5415(3) 0.060(2) Uani 0.661(7) 1 d . U P A 2
H20' H 0.673261 0.687677 0.555041 0.072 Uiso 0.661(7) 1 calc R U P A 2
C21A C 0.6274(7) 0.7319(7) 0.5124(4) 0.053(3) Uani 0.661(7) 1 d . U P A 2
H21' H 0.666941 0.754023 0.507108 0.064 Uiso 0.661(7) 1 calc R U P A 2
C23 C 0.4418(3) 0.77307(19) 0.57944(13) 0.0321(11) Uani 1 1 d . . . . .
C24 C 0.4361(3) 0.7408(2) 0.61193(13) 0.0417(13) Uani 1 1 d . . . . .
H24 H 0.394309 0.721955 0.618069 0.050 Uiso 1 1 calc R U . . .
C25 C 0.4956(4) 0.7381(2) 0.63468(15) 0.0490(16) Uani 1 1 d . . . . .
H25 H 0.494210 0.716947 0.656769 0.059 Uiso 1 1 calc R U . . .
C27 C 0.5581(4) 0.7668(3) 0.62505(15) 0.0527(17) Uani 1 1 d . . . . .
H27 H 0.597825 0.762953 0.640501 0.063 Uiso 1 1 calc R U . . .
C28 C 0.5627(3) 0.8008(2) 0.59313(14) 0.0416(13) Uani 1 1 d . . . . .
H28 H 0.603786 0.820951 0.587455 0.050 Uiso 1 1 calc R U . . .
C29 C 0.5022(3) 0.8032(2) 0.57001(12) 0.0310(11) Uani 1 1 d . . . . .
C30 C 0.4257(2) 0.81864(17) 0.52427(12) 0.0228(9) Uani 1 1 d . . . . .
C31 C 0.3908(2) 0.83573(19) 0.48927(12) 0.0241(9) Uani 1 1 d . . . . .
C32 C 0.3380(3) 0.80269(19) 0.47188(12) 0.0284(10) Uani 1 1 d . . . . .
H32 H 0.328620 0.766952 0.481298 0.034 Uiso 1 1 calc R U . . .
C33 C 0.3000(3) 0.8219(2) 0.44141(12) 0.0292(10) Uani 1 1 d . . . . .
H33 H 0.265751 0.799157 0.430154 0.035 Uiso 1 1 calc R U . . .
C34 C 0.3131(3) 0.8756(2) 0.42743(13) 0.0293(10) Uani 1 1 d . . . . .
H34 H 0.285696 0.889479 0.407628 0.035 Uiso 1 1 calc R U . . .
C35 C 0.3658(3) 0.9080(2) 0.44258(13) 0.0286(10) Uani 1 1 d . . . . .
H35 H 0.374069 0.943583 0.432625 0.034 Uiso 1 1 calc R U . . .
C36 C 0.4085(2) 0.88869(19) 0.47328(12) 0.0238(9) Uani 1 1 d . . . . .
C37 C 0.6088(3) 0.9559(3) 0.48604(14) 0.0386(13) Uani 1 1 d . . . . .
C38 C 0.5415(2) 0.9420(2) 0.55295(14) 0.0288(10) Uani 1 1 d . . . . .
C39 C 0.6478(3) 0.8729(3) 0.52776(15) 0.0432(14) Uani 1 1 d . . . . .
C40 C 0.3181(3) 0.50370(19) 0.35678(13) 0.0292(11) Uani 1 1 d . . . . .
C41 C 0.3146(3) 0.5012(2) 0.39643(14) 0.0424(14) Uani 1 1 d . . . . .
H41 H 0.351192 0.514246 0.411790 0.051 Uiso 1 1 calc R U . . .
C42 C 0.2533(4) 0.4783(3) 0.41098(16) 0.0533(17) Uani 1 1 d . . . . .
H42 H 0.248352 0.474908 0.437043 0.064 Uiso 1 1 calc R U . . .
C43 C 0.1985(4) 0.4601(3) 0.38746(18) 0.0568(18) Uani 1 1 d . . . . .
H43 H 0.157690 0.445286 0.398549 0.068 Uiso 1 1 calc R U . . .
C44 C 0.2017(3) 0.4629(2) 0.34827(16) 0.0437(14) Uani 1 1 d . . . . .
H44 H 0.164199 0.451111 0.333054 0.052 Uiso 1 1 calc R U . . .
C45 C 0.2643(3) 0.4844(2) 0.33313(13) 0.0300(11) Uani 1 1 d . . . . .
C46 C 0.3497(2) 0.51471(18) 0.29689(12) 0.0232(9) Uani 1 1 d . . . . .
C47 C 0.3969(2) 0.5276(2) 0.26460(12) 0.0260(10) Uani 1 1 d . . . . .
C48 C 0.4081(2) 0.5832(2) 0.25347(13) 0.0305(10) Uani 1 1 d . . . . .
H48 H 0.386544 0.613242 0.265783 0.037 Uiso 1 1 calc R U . . .
C49 C 0.4534(3) 0.5909(2) 0.22285(14) 0.0369(12) Uani 1 1 d . . . . .
C50 C 0.4878(3) 0.5466(2) 0.20636(14) 0.0383(13) Uani 1 1 d . . . . .
C51 C 0.4795(3) 0.4930(2) 0.21769(15) 0.0392(13) Uani 1 1 d . . . . .
H51 H 0.504823 0.463712 0.206588 0.047 Uiso 1 1 calc R U . . .
C52 C 0.4316(3) 0.4835(2) 0.24660(14) 0.0322(11) Uani 1 1 d . . . . .
H52 H 0.422367 0.446809 0.254210 0.039 Uiso 1 1 calc R U . . .
C53 C 0.5129(3) 0.6237(3) 0.17371(18) 0.061(2) Uani 1 1 d . . . . .
H53A H 0.485379 0.629181 0.150812 0.073 Uiso 1 1 calc R U . . .
H53B H 0.555729 0.646301 0.171954 0.073 Uiso 1 1 calc R U . . .
C54 C 0.1907(2) 0.71479(19) 0.20112(12) 0.0239(9) Uani 1 1 d . . . . .
H54 H 0.151643 0.690846 0.200160 0.029 Uiso 1 1 calc R U . . .
C55 C 0.2593(2) 0.69298(18) 0.20213(11) 0.0220(9) Uani 1 1 d . . . . .
C56 C 0.3189(3) 0.72725(18) 0.20156(12) 0.0255(10) Uani 1 1 d . . . . .
H56 H 0.364427 0.711834 0.201464 0.031 Uiso 1 1 calc R U . . .
C57 C 0.2297(2) 0.6635(2) 0.28325(12) 0.0267(10) Uani 1 1 d . . . . .
H57 H 0.263493 0.686820 0.272190 0.032 Uiso 1 1 calc R U . . .
C58 C 0.1956(3) 0.6805(2) 0.31584(12) 0.0301(11) Uani 1 1 d . . . . .
H58 H 0.205414 0.715535 0.326252 0.036 Uiso 1 1 calc R U . . .
C59 C 0.1467(3) 0.6450(2) 0.33306(13) 0.0346(12) Uani 1 1 d . . . . .
H59 H 0.123224 0.656809 0.354800 0.041 Uiso 1 1 calc R U . . .
C60 C 0.1327(2) 0.5930(2) 0.31847(13) 0.0308(11) Uani 1 1 d . . . . .
H60 H 0.100875 0.569542 0.330946 0.037 Uiso 1 1 calc R U . . .
C61 C 0.1658(2) 0.5739(2) 0.28464(13) 0.0270(10) Uani 1 1 d . . . . .
C62 C 0.2137(2) 0.6109(2) 0.26638(12) 0.0249(9) Uani 1 1 d . . . . .
C63 C 0.2448(2) 0.59496(18) 0.22996(12) 0.0218(9) Uani 1 1 d . . . . .
C64 C 0.2960(2) 0.60276(19) 0.17306(12) 0.0257(10) Uani 1 1 d . . . . .
C65 C 0.3264(3) 0.6209(2) 0.13901(13) 0.0344(12) Uani 1 1 d . . . . .
H65 H 0.332345 0.658864 0.133495 0.041 Uiso 1 1 calc R U . . .
C66 C 0.3470(3) 0.5791(2) 0.11404(13) 0.0400(13) Uani 1 1 d . . . . .
H66 H 0.367975 0.589118 0.091191 0.048 Uiso 1 1 calc R U . . .
C67 C 0.3369(3) 0.5224(2) 0.12244(13) 0.0394(13) Uani 1 1 d . . . . .
H67 H 0.350377 0.495413 0.104791 0.047 Uiso 1 1 calc R U . . .
C68 C 0.3072(3) 0.5051(2) 0.15638(13) 0.0350(12) Uani 1 1 d . . . . .
H68 H 0.301354 0.467148 0.161873 0.042 Uiso 1 1 calc R U . . .
C69 C 0.2864(2) 0.54648(19) 0.18203(12) 0.0270(10) Uani 1 1 d . . . . .
C70 C 0.1570(3) 0.4488(3) 0.2051(2) 0.0545(17) Uani 1 1 d . . . . .
C71 C 0.1815(4) 0.4009(3) 0.2706(2) 0.066(2) Uani 1 1 d . . . . .
C73 C 0.2855(3) 0.4149(2) 0.22517(14) 0.0320(11) Uani 1 1 d . . . . .
C74 C 0.3203(3) 0.76662(19) 0.55221(12) 0.0285(11) Uani 1 1 d . . . . .
C75 C 0.3034(3) 0.70945(19) 0.55270(12) 0.0306(11) Uani 1 1 d . . . . .
H75 H 0.339421 0.682614 0.552849 0.037 Uiso 1 1 calc R U . . .
C76 C 0.2672(3) 0.80701(19) 0.55297(12) 0.0297(11) Uani 1 1 d . . . . .
H76 H 0.278914 0.844968 0.553666 0.036 Uiso 1 1 calc R U . . .
N1 N 0.4909(2) 0.83148(16) 0.53573(10) 0.0252(8) Uani 1 1 d . . . . .
N2 N 0.3935(2) 0.78300(16) 0.55044(10) 0.0280(9) Uani 1 1 d . . . . .
N3 N 0.5591(2) 0.83675(17) 0.46041(10) 0.0281(9) Uani 1 1 d . . . . .
N4 N 0.5608(2) 0.76247(17) 0.42222(11) 0.0300(9) Uani 1 1 d . . . . .
N5 N 0.3718(2) 0.52383(15) 0.33308(10) 0.0248(8) Uani 1 1 d . . . . .
N6 N 0.2858(2) 0.49149(15) 0.29520(10) 0.0250(8) Uani 1 1 d . . . . .
N7 N 0.2692(2) 0.63296(15) 0.20349(10) 0.0243(8) Uani 1 1 d . . . . .
N8 N 0.2549(2) 0.54274(15) 0.21781(10) 0.0236(8) Uani 1 1 d . . . . .
O1 O 0.52879(19) 0.96774(15) 0.57962(9) 0.0355(8) Uani 1 1 d . . . . .
O2 O 0.6413(2) 0.99215(18) 0.47271(11) 0.0494(10) Uani 1 1 d . . . . .
O3 O 0.7051(2) 0.8623(2) 0.53769(13) 0.0711(15) Uani 1 1 d . . . . .
O4 O 0.45997(16) 0.92091(13) 0.48533(8) 0.0264(7) Uani 1 1 d . . . . .
O7 O 0.14883(17) 0.52355(14) 0.27217(10) 0.0331(8) Uani 1 1 d . . . . .
O8 O 0.1609(4) 0.3592(2) 0.2832(2) 0.131(3) Uani 1 1 d . . . . .
O9 O 0.1193(3) 0.4378(2) 0.18041(17) 0.0910(19) Uani 1 1 d . . . . .
O10 O 0.3247(2) 0.38189(14) 0.21295(10) 0.0380(8) Uani 1 1 d . . . . .
O11 O 0.4719(2) 0.64063(18) 0.20606(12) 0.0555(11) Uani 1 1 d . . . . .
O12 O 0.5312(2) 0.5664(2) 0.17752(11) 0.0607(13) Uani 1 1 d . . . . .
Re1 Re 0.55733(2) 0.89541(2) 0.50956(2) 0.02679(6) Uani 1 1 d . . . . .
Re2 Re 0.21880(2) 0.46637(2) 0.24599(2) 0.02957(6) Uani 1 1 d . . . . .
C19 C 0.5952(9) 0.6698(7) 0.5448(5) 0.060(4) Uani 0.339(7) 1 d G U P A 1
C20 C 0.6467(8) 0.7130(6) 0.5402(4) 0.051(3) Uani 0.339(7) 1 d G U P A 1
O6 O 0.6964(6) 0.7085(5) 0.5703(3) 0.065(3) Uani 0.339(7) 1 d G U P A 1
C22 C 0.6757(9) 0.6626(6) 0.5934(4) 0.111(6) Uani 0.339(7) 1 d G U P A 1
H22A H 0.666473 0.675397 0.618981 0.134 Uiso 0.339(7) 1 calc R U P A 1
H22B H 0.713457 0.634746 0.594301 0.134 Uiso 0.339(7) 1 calc R U P A 1
O5 O 0.6132(9) 0.6386(6) 0.5777(5) 0.085(4) Uani 0.339(7) 1 d G U P A 1
O5A O 0.5692(7) 0.6216(5) 0.5765(3) 0.097(3) Uani 0.661(7) 1 d . U P A 2
C22A C 0.4942(10) 0.6023(6) 0.5743(4) 0.106(4) Uani 0.661(7) 1 d . U P A 2
H22C H 0.492002 0.562009 0.570174 0.127 Uiso 0.661(7) 1 calc R U P A 2
H22D H 0.468848 0.611215 0.597411 0.127 Uiso 0.661(7) 1 calc R U P A 2
O6A O 0.4634(6) 0.6325(3) 0.5422(2) 0.096(3) Uani 0.661(7) 1 d . U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
C1 C2 1.389(6) . ?
C1 C6 1.396(6) . ?
C1 H1 0.9300 . ?
C2 C3 1.380(7) . ?
C2 H2 0.9300 . ?
C3 C4 1.397(6) . ?
C3 H3 0.9300 . ?
C4 C5 1.385(6) . ?
C4 C8 1.516(6) . ?
C5 C6 1.381(7) . ?
C5 H5 0.9300 . ?
C6 C7 1.522(6) . ?
C7 N5 1.456(6) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 N4 1.464(6) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 N3 1.333(6) . ?
C9 N4 1.367(6) . ?
C9 C16 1.40(3) . ?
C9 C16A 1.518(15) . ?
C10 N4 1.377(6) . ?
C10 C11 1.393(6) . ?
C10 C15 1.402(6) . ?
C11 C12 1.381(7) . ?
C11 H11 0.9300 . ?
C12 C13 1.399(7) . ?
C12 H12 0.9300 . ?
C13 C14 1.385(7) . ?
C13 H13 0.9300 . ?
C14 C15 1.382(7) . ?
C14 H14 0.9300 . ?
C15 N3 1.403(6) . ?
C16 C21 1.39(3) . ?
C16 C17 1.39(3) . ?
C17 C18 1.39(3) . ?
C17 H17 0.9300 . ?
C18 C19 1.27(3) . ?
C18 H18 0.9300 . ?
C21 C20 1.381(19) . ?
C21 H21 0.9300 . ?
C16A C21A 1.380(17) . ?
C16A C17A 1.420(15) . ?
C17A C18A 1.404(17) . ?
C17A H17' 0.9300 . ?
C18A O6A 1.295(16) . ?
C18A C19A 1.38(2) . ?
C19A C20A 1.339(17) . ?
C19A O5A 1.349(12) . ?
C20A C21A 1.395(16) . ?
C20A H20' 0.9300 . ?
C21A H21' 0.9300 . ?
C23 C29 1.383(8) . ?
C23 C24 1.386(7) . ?
C23 N2 1.391(6) . ?
C24 C25 1.379(8) . ?
C24 H24 0.9300 . ?
C25 C27 1.399(9) . ?
C25 H25 0.9300 . ?
C27 C28 1.392(8) . ?
C27 H27 0.9300 . ?
C28 C29 1.402(7) . ?
C28 H28 0.9300 . ?
C29 N1 1.403(6) . ?
C30 N1 1.325(6) . ?
C30 N2 1.394(6) . ?
C30 C31 1.459(6) . ?
C31 C32 1.408(6) . ?
C31 C36 1.421(6) . ?
C32 C33 1.370(6) . ?
C32 H32 0.9300 . ?
C33 C34 1.392(7) . ?
C33 H33 0.9300 . ?
C34 C35 1.365(7) . ?
C34 H34 0.9300 . ?
C35 C36 1.426(6) . ?
C35 H35 0.9300 . ?
C36 O4 1.305(5) . ?
C37 O2 1.157(7) . ?
C37 Re1 1.924(6) . ?
C38 O1 1.149(6) . ?
C38 Re1 1.916(5) . ?
C39 O3 1.160(6) . ?
C39 Re1 1.895(5) . ?
C40 C45 1.390(7) . ?
C40 N5 1.396(6) . ?
C40 C41 1.405(7) . ?
C41 C42 1.373(9) . ?
C41 H41 0.9300 . ?
C42 C43 1.394(10) . ?
C42 H42 0.9300 . ?
C43 C44 1.389(8) . ?
C43 H43 0.9300 . ?
C44 C45 1.390(7) . ?
C44 H44 0.9300 . ?
C45 N6 1.411(6) . ?
C46 N6 1.324(6) . ?
C46 N5 1.363(6) . ?
C46 C47 1.477(6) . ?
C47 C52 1.391(7) . ?
C47 C48 1.395(7) . ?
C48 C49 1.390(7) . ?
C48 H48 0.9300 . ?
C49 C50 1.367(8) . ?
C49 O11 1.368(6) . ?
C50 C51 1.346(8) . ?
C50 O12 1.389(6) . ?
C51 C52 1.381(7) . ?
C51 H51 0.9300 . ?
C52 H52 0.9300 . ?
C53 O12 1.411(8) . ?
C53 O11 1.438(8) . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C54 C55 1.390(6) . ?
C54 C56 1.391(6) 2_565 ?
C54 H54 0.9300 . ?
C55 C56 1.386(7) . ?
C55 N7 1.441(5) . ?
C56 H56 0.9300 . ?
C57 C58 1.379(6) . ?
C57 C62 1.419(6) . ?
C57 H57 0.9300 . ?
C58 C59 1.388(7) . ?
C58 H58 0.9300 . ?
C59 C60 1.366(7) . ?
C59 H59 0.9300 . ?
C60 C61 1.422(6) . ?
C60 H60 0.9300 . ?
C61 O7 1.315(6) . ?
C61 C62 1.415(7) . ?
C62 C63 1.464(6) . ?
C63 N8 1.328(5) . ?
C63 N7 1.380(6) . ?
C64 C69 1.388(6) . ?
C64 N7 1.388(5) . ?
C64 C65 1.401(7) . ?
C65 C66 1.385(7) . ?
C65 H65 0.9300 . ?
C66 C67 1.396(8) . ?
C66 H66 0.9300 . ?
C67 C68 1.386(7) . ?
C67 H67 0.9300 . ?
C68 C69 1.395(6) . ?
C68 H68 0.9300 . ?
C69 N8 1.400(6) . ?
C70 O9 1.153(7) . ?
C70 Re2 1.902(6) . ?
C71 O8 1.153(8) . ?
C71 Re2 1.918(6) . ?
C73 O10 1.159(6) . ?
C73 Re2 1.901(5) . ?
C74 C76 1.386(7) . ?
C74 C75 1.397(6) . ?
C74 N2 1.430(6) . ?
C75 C76 1.383(7) 2_565 ?
C75 H75 0.9300 . ?
C76 H76 0.9300 . ?
N1 Re1 2.175(4) . ?
N3 Re1 2.229(4) . ?
N6 Re2 2.229(4) . ?
N8 Re2 2.181(4) . ?
O4 Re1 2.109(3) . ?
O7 Re2 2.106(3) . ?
C19 C20 1.4200 . ?
C19 O5 1.4200 . ?
C20 O6 1.4200 . ?
O6 C22 1.4200 . ?
C22 O5 1.4200 . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
O5A C22A 1.49(2) . ?
C22A O6A 1.462(13) . ?
C22A H22C 0.9700 . ?
C22A H22D 0.9700 . ?

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
C2 C1 C6 119.3(4) . . ?
C2 C1 H1 120.4 . . ?
C6 C1 H1 120.4 . . ?
C3 C2 C1 120.9(4) . . ?
C3 C2 H2 119.5 . . ?
C1 C2 H2 119.5 . . ?
C2 C3 C4 120.3(4) . . ?
C2 C3 H3 119.9 . . ?
C4 C3 H3 119.9 . . ?
C5 C4 C3 118.1(4) . . ?
C5 C4 C8 118.3(4) . . ?
C3 C4 C8 123.6(4) . . ?
C6 C5 C4 122.3(4) . . ?
C6 C5 H5 118.9 . . ?
C4 C5 H5 118.9 . . ?
C5 C6 C1 119.1(4) . . ?
C5 C6 C7 118.0(4) . . ?
C1 C6 C7 122.9(4) . . ?
N5 C7 C6 113.8(4) . . ?
N5 C7 H7A 108.8 . . ?
C6 C7 H7A 108.8 . . ?
N5 C7 H7B 108.8 . . ?
C6 C7 H7B 108.8 . . ?
H7A C7 H7B 107.7 . . ?
N4 C8 C4 113.2(4) . . ?
N4 C8 H8A 108.9 . . ?
C4 C8 H8A 108.9 . . ?
N4 C8 H8B 108.9 . . ?
C4 C8 H8B 108.9 . . ?
H8A C8 H8B 107.8 . . ?
N3 C9 N4 110.9(4) . . ?
N3 C9 C16 124.9(17) . . ?
N4 C9 C16 123.5(18) . . ?
N3 C9 C16A 128.7(8) . . ?
N4 C9 C16A 120.2(8) . . ?
N4 C10 C11 131.0(4) . . ?
N4 C10 C15 105.9(4) . . ?
C11 C10 C15 123.1(5) . . ?
C12 C11 C10 115.5(4) . . ?
C12 C11 H11 122.2 . . ?
C10 C11 H11 122.2 . . ?
C11 C12 C13 122.1(4) . . ?
C11 C12 H12 119.0 . . ?
C13 C12 H12 118.9 . . ?
C14 C13 C12 121.5(5) . . ?
C14 C13 H13 119.2 . . ?
C12 C13 H13 119.2 . . ?
C15 C14 C13 117.5(4) . . ?
C15 C14 H14 121.3 . . ?
C13 C14 H14 121.3 . . ?
C14 C15 C10 120.2(4) . . ?
C14 C15 N3 131.3(4) . . ?
C10 C15 N3 108.5(4) . . ?
C21 C16 C17 122(2) . . ?
C21 C16 C9 124.7(18) . . ?
C17 C16 C9 114(2) . . ?
C16 C17 C18 123(2) . . ?
C16 C17 H17 118.7 . . ?
C18 C17 H17 118.7 . . ?
C19 C18 C17 116(2) . . ?
C19 C18 H18 122.1 . . ?
C17 C18 H18 122.1 . . ?
C16 C21 C20 113.9(17) . . ?
C16 C21 H21 123.0 . . ?
C20 C21 H21 123.0 . . ?
C21A C16A C17A 118.7(12) . . ?
C21A C16A C9 121.1(10) . . ?
C17A C16A C9 120.2(11) . . ?
C18A C17A C16A 118.1(11) . . ?
C18A C17A H17' 121.0 . . ?
C16A C17A H17' 121.0 . . ?
O6A C18A C19A 110.9(12) . . ?
O6A C18A C17A 128.6(13) . . ?
C19A C18A C17A 120.5(12) . . ?
C20A C19A C18A 121.9(10) . . ?
C20A C19A O5A 126.1(12) . . ?
C18A C19A O5A 111.9(12) . . ?
C19A C20A C21A 119.0(10) . . ?
C19A C20A H20' 120.5 . . ?
C21A C20A H20' 120.5 . . ?
C16A C21A C20A 121.8(11) . . ?
C16A C21A H21' 119.1 . . ?
C20A C21A H21' 119.1 . . ?
C29 C23 C24 123.4(5) . . ?
C29 C23 N2 105.7(4) . . ?
C24 C23 N2 130.9(5) . . ?
C25 C24 C23 116.5(6) . . ?
C25 C24 H24 121.7 . . ?
C23 C24 H24 121.7 . . ?
C24 C25 C27 121.0(5) . . ?
C24 C25 H25 119.5 . . ?
C27 C25 H25 119.5 . . ?
C28 C27 C25 122.2(5) . . ?
C28 C27 H27 118.9 . . ?
C25 C27 H27 118.9 . . ?
C27 C28 C29 116.4(6) . . ?
C27 C28 H28 121.8 . . ?
C29 C28 H28 121.8 . . ?
C23 C29 C28 120.3(5) . . ?
C23 C29 N1 109.4(4) . . ?
C28 C29 N1 130.3(5) . . ?
N1 C30 N2 109.8(4) . . ?
N1 C30 C31 127.6(4) . . ?
N2 C30 C31 122.5(4) . . ?
C32 C31 C36 119.1(4) . . ?
C32 C31 C30 122.2(4) . . ?
C36 C31 C30 118.6(4) . . ?
C33 C32 C31 121.7(4) . . ?
C33 C32 H32 119.2 . . ?
C31 C32 H32 119.2 . . ?
C32 C33 C34 119.5(4) . . ?
C32 C33 H33 120.2 . . ?
C34 C33 H33 120.2 . . ?
C35 C34 C33 120.5(4) . . ?
C35 C34 H34 119.7 . . ?
C33 C34 H34 119.7 . . ?
C34 C35 C36 121.7(4) . . ?
C34 C35 H35 119.2 . . ?
C36 C35 H35 119.2 . . ?
O4 C36 C31 124.4(4) . . ?
O4 C36 C35 118.4(4) . . ?
C31 C36 C35 117.2(4) . . ?
O2 C37 Re1 177.9(5) . . ?
O1 C38 Re1 175.8(4) . . ?
O3 C39 Re1 175.3(6) . . ?
C45 C40 N5 106.1(4) . . ?
C45 C40 C41 123.5(5) . . ?
N5 C40 C41 130.4(5) . . ?
C42 C41 C40 115.5(6) . . ?
C42 C41 H41 122.3 . . ?
C40 C41 H41 122.3 . . ?
C41 C42 C43 121.3(5) . . ?
C41 C42 H42 119.3 . . ?
C43 C42 H42 119.3 . . ?
C44 C43 C42 123.2(6) . . ?
C44 C43 H43 118.4 . . ?
C42 C43 H43 118.4 . . ?
C43 C44 C45 116.1(6) . . ?
C43 C44 H44 122.0 . . ?
C45 C44 H44 122.0 . . ?
C44 C45 C40 120.3(5) . . ?
C44 C45 N6 130.7(5) . . ?
C40 C45 N6 109.0(4) . . ?
N6 C46 N5 112.7(4) . . ?
N6 C46 C47 126.6(4) . . ?
N5 C46 C47 120.7(4) . . ?
C52 C47 C48 121.0(4) . . ?
C52 C47 C46 118.5(4) . . ?
C48 C47 C46 120.4(4) . . ?
C49 C48 C47 116.0(5) . . ?
C49 C48 H48 122.0 . . ?
C47 C48 H48 122.0 . . ?
C50 C49 O11 111.3(5) . . ?
C50 C49 C48 121.3(5) . . ?
O11 C49 C48 127.4(5) . . ?
C51 C50 C49 123.3(5) . . ?
C51 C50 O12 127.5(5) . . ?
C49 C50 O12 109.2(5) . . ?
C50 C51 C52 116.8(5) . . ?
C50 C51 H51 121.6 . . ?
C52 C51 H51 121.6 . . ?
C51 C52 C47 121.5(5) . . ?
C51 C52 H52 119.3 . . ?
C47 C52 H52 119.3 . . ?
O12 C53 O11 109.0(4) . . ?
O12 C53 H53A 109.9 . . ?
O11 C53 H53A 109.9 . . ?
O12 C53 H53B 109.9 . . ?
O11 C53 H53B 109.9 . . ?
H53A C53 H53B 108.3 . . ?
C55 C54 C56 119.4(4) . 2_565 ?
C55 C54 H54 120.3 . . ?
C56 C54 H54 120.3 2_565 . ?
C56 C55 C54 122.0(4) . . ?
C56 C55 N7 118.6(4) . . ?
C54 C55 N7 119.4(4) . . ?
C55 C56 C54 118.5(4) . 2_565 ?
C55 C56 H56 120.7 . . ?
C54 C56 H56 120.7 2_565 . ?
C58 C57 C62 120.8(4) . . ?
C58 C57 H57 119.6 . . ?
C62 C57 H57 119.6 . . ?
C57 C58 C59 119.7(5) . . ?
C57 C58 H58 120.1 . . ?
C59 C58 H58 120.1 . . ?
C60 C59 C58 120.8(4) . . ?
C60 C59 H59 119.6 . . ?
C58 C59 H59 119.6 . . ?
C59 C60 C61 121.5(4) . . ?
C59 C60 H60 119.2 . . ?
C61 C60 H60 119.2 . . ?
O7 C61 C62 124.6(4) . . ?
O7 C61 C60 117.9(4) . . ?
C62 C61 C60 117.6(4) . . ?
C61 C62 C57 119.4(4) . . ?
C61 C62 C63 119.6(4) . . ?
C57 C62 C63 120.9(4) . . ?
N8 C63 N7 110.2(4) . . ?
N8 C63 C62 125.7(4) . . ?
N7 C63 C62 124.0(4) . . ?
C69 C64 N7 106.0(4) . . ?
C69 C64 C65 123.2(4) . . ?
N7 C64 C65 130.8(4) . . ?
C66 C65 C64 116.1(5) . . ?
C66 C65 H65 121.9 . . ?
C64 C65 H65 121.9 . . ?
C65 C66 C67 121.4(5) . . ?
C65 C66 H66 119.3 . . ?
C67 C66 H66 119.3 . . ?
C68 C67 C66 121.7(4) . . ?
C68 C67 H67 119.1 . . ?
C66 C67 H67 119.1 . . ?
C67 C68 C69 117.8(5) . . ?
C67 C68 H68 121.1 . . ?
C69 C68 H68 121.1 . . ?
C64 C69 C68 119.7(4) . . ?
C64 C69 N8 108.8(4) . . ?
C68 C69 N8 131.4(4) . . ?
O9 C70 Re2 179.5(8) . . ?
O8 C71 Re2 174.9(6) . . ?
O10 C73 Re2 177.6(4) . . ?
C76 C74 C75 120.7(5) . . ?
C76 C74 N2 120.3(4) . . ?
C75 C74 N2 119.0(5) . . ?
C76 C75 C74 119.6(5) 2_565 . ?
C76 C75 H75 120.2 2_565 . ?
C74 C75 H75 120.2 . . ?
C75 C76 C74 119.7(4) 2_565 . ?
C75 C76 H76 120.2 2_565 . ?
C74 C76 H76 120.2 . . ?
C30 N1 C29 107.1(4) . . ?
C30 N1 Re1 124.2(3) . . ?
C29 N1 Re1 128.0(3) . . ?
C23 N2 C30 108.0(4) . . ?
C23 N2 C74 123.3(4) . . ?
C30 N2 C74 127.8(4) . . ?
C9 N3 C15 106.4(4) . . ?
C9 N3 Re1 131.1(3) . . ?
C15 N3 Re1 122.5(3) . . ?
C9 N4 C10 108.3(4) . . ?
C9 N4 C8 127.6(4) . . ?
C10 N4 C8 124.0(4) . . ?
C46 N5 C40 106.8(4) . . ?
C46 N5 C7 127.9(4) . . ?
C40 N5 C7 125.2(4) . . ?
C46 N6 C45 105.4(4) . . ?
C46 N6 Re2 131.3(3) . . ?
C45 N6 Re2 123.3(3) . . ?
C63 N7 C64 107.9(4) . . ?
C63 N7 C55 129.0(4) . . ?
C64 N7 C55 122.3(4) . . ?
C63 N8 C69 107.1(4) . . ?
C63 N8 Re2 125.9(3) . . ?
C69 N8 Re2 126.7(3) . . ?
C36 O4 Re1 127.3(3) . . ?
C61 O7 Re2 125.8(3) . . ?
C49 O11 C53 103.8(5) . . ?
C50 O12 C53 104.8(4) . . ?
C39 Re1 C38 91.8(2) . . ?
C39 Re1 C37 84.7(3) . . ?
C38 Re1 C37 89.5(2) . . ?
C39 Re1 O4 175.81(19) . . ?
C38 Re1 O4 91.40(16) . . ?
C37 Re1 O4 92.58(18) . . ?
C39 Re1 N1 100.0(2) . . ?
C38 Re1 N1 88.56(17) . . ?
C37 Re1 N1 175.00(19) . . ?
O4 Re1 N1 82.87(13) . . ?
C39 Re1 N3 94.26(18) . . ?
C38 Re1 N3 171.44(17) . . ?
C37 Re1 N3 97.13(17) . . ?
O4 Re1 N3 82.89(13) . . ?
N1 Re1 N3 84.41(14) . . ?
C73 Re2 C70 88.0(2) . . ?
C73 Re2 C71 83.8(2) . . ?
C70 Re2 C71 86.8(3) . . ?
C73 Re2 O7 176.41(18) . . ?
C70 Re2 O7 95.5(2) . . ?
C71 Re2 O7 95.6(2) . . ?
C73 Re2 N8 98.92(17) . . ?
C70 Re2 N8 91.5(2) . . ?
C71 Re2 N8 176.7(2) . . ?
O7 Re2 N8 81.78(13) . . ?
C73 Re2 N6 95.92(18) . . ?
C70 Re2 N6 176.1(2) . . ?
C71 Re2 N6 94.0(3) . . ?
O7 Re2 N6 80.57(13) . . ?
N8 Re2 N6 87.56(13) . . ?
C18 C19 C20 124.2(16) . . ?
C18 C19 O5 126.8(16) . . ?
C20 C19 O5 108.0 . . ?
C21 C20 O6 130.8(12) . . ?
C21 C20 C19 121.2(12) . . ?
O6 C20 C19 108.0 . . ?
C20 O6 C22 108.0 . . ?
O6 C22 O5 108.0 . . ?
O6 C22 H22A 110.1 . . ?
O5 C22 H22A 110.1 . . ?
O6 C22 H22B 110.1 . . ?
O5 C22 H22B 110.1 . . ?
H22A C22 H22B 108.4 . . ?
C19 O5 C22 108.0 . . ?
C19A O5A C22A 103.9(10) . . ?
O6A C22A O5A 105.4(11) . . ?
O6A C22A H22C 110.7 . . ?
O5A C22A H22C 110.7 . . ?
O6A C22A H22D 110.7 . . ?
O5A C22A H22D 110.7 . . ?
H22C C22A H22D 108.8 . . ?
C18A O6A C22A 107.7(13) . . ?

_refine_diff_density_max         1.691
_refine_diff_density_min         -1.463
_refine_diff_density_rms         0.100



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Complex2
_database_code_depnum_ccdc_archive 'CCDC 1885870'
loop_
_audit_author_name
_audit_author_address
'Shankar Bhaskaran'
;University of Hyderabad
India
;
_audit_update_record             
;
2019-04-06 deposited with the CCDC.	2019-04-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C148 H100 N16 O20 Re4'
_chemical_formula_sum            'C148 H100 N16 O20 Re4'
_chemical_formula_weight         3167.23

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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           56
_space_group_name_H-M_alt        'P c c n'
_space_group_name_Hall           '-P 2ab 2ac'

_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.
;

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'

_cell_length_a                   19.1389(13)
_cell_length_b                   24.4265(13)
_cell_length_c                   35.133(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     16424.4(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9213
_cell_measurement_theta_min      2.46
_cell_measurement_theta_max      21.90

_exptl_crystal_description       Block
_exptl_crystal_colour            'Greenish yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.281
_exptl_crystal_F_000             6240
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    2.999
_shelx_estimated_absorpt_T_min   0.795
_shelx_estimated_absorpt_T_max   0.818
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.795
_exptl_absorpt_correction_T_max  0.818
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            128921
_diffrn_reflns_av_unetI/netI     0.0865
_diffrn_reflns_av_R_equivalents  0.1705
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_theta_min         2.203
_diffrn_reflns_theta_max         25.782
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             15653
_reflns_number_gt                8691
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0589P)²+182.6075P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         15653
_refine_ls_number_parameters     847
_refine_ls_number_restraints     30
_refine_ls_R_factor_all          0.1468
_refine_ls_R_factor_gt           0.0821
_refine_ls_wR_factor_ref         0.2088
_refine_ls_wR_factor_gt          0.1764
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.037
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
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 . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
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) . ?

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
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) . . ?

_refine_diff_density_max         1.247
_refine_diff_density_min         -1.088
_refine_diff_density_rms         0.125



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Complex1
_database_code_depnum_ccdc_archive 'CCDC 1885873'
loop_
_audit_author_name
_audit_author_address
'Shankar Bhaskaran'
;University of Hyderabad
India
;
_audit_update_record             
;
2019-04-06 deposited with the CCDC.	2019-04-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C144 H92 N16 O16 Re4'
_chemical_formula_sum            'C144 H92 N16 O16 Re4'
_chemical_formula_weight         3047.13

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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           56
_space_group_name_H-M_alt        'P c c n'
_space_group_name_Hall           '-P 2ab 2ac'

_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.
;

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'

_cell_length_a                   18.7295(17)
_cell_length_b                   24.537(2)
_cell_length_c                   34.743(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     15967(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9851
_cell_measurement_theta_min      2.40
_cell_measurement_theta_max      24.86

_exptl_crystal_description       Block
_exptl_crystal_colour            'Greenish yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.268
_exptl_crystal_F_000             5984
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    3.080
_shelx_estimated_absorpt_T_min   0.791
_shelx_estimated_absorpt_T_max   0.813
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.791
_exptl_absorpt_correction_T_max  0.813
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            116675
_diffrn_reflns_av_unetI/netI     0.0589
_diffrn_reflns_av_R_equivalents  0.1075
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_theta_min         2.175
_diffrn_reflns_theta_max         25.059
_diffrn_reflns_theta_full        25.059
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             14098
_reflns_number_gt                8776
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0270P)²+117.5735P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         14098
_refine_ls_number_parameters     811
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1056
_refine_ls_R_factor_gt           0.0562
_refine_ls_wR_factor_ref         0.1408
_refine_ls_wR_factor_gt          0.1130
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_restrained_S_all      1.052
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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
C1 C 0.4980(5) 0.1915(4) 0.5803(2) 0.057(2) Uani 1 1 d . . . . .
C2 C 0.5533(5) 0.1869(5) 0.6070(3) 0.071(3) Uani 1 1 d . . . . .
H2 H 0.592215 0.164232 0.602560 0.086 Uiso 1 1 calc R U . . .
C3 C 0.5476(6) 0.2174(5) 0.6401(3) 0.087(4) Uani 1 1 d . . . . .
H3 H 0.583696 0.215481 0.658473 0.104 Uiso 1 1 calc R U . . .
C4 C 0.4879(7) 0.2516(6) 0.6468(3) 0.093(4) Uani 1 1 d . . . . .
H4 H 0.485581 0.272143 0.669224 0.112 Uiso 1 1 calc R U . . .
C5 C 0.4332(6) 0.2547(5) 0.6204(3) 0.079(3) Uani 1 1 d . . . . .
H5 H 0.393368 0.276456 0.624732 0.095 Uiso 1 1 calc R U . . .
C6 C 0.4400(5) 0.2243(4) 0.5872(2) 0.057(2) Uani 1 1 d . . . . .
C7 C 0.4241(4) 0.1805(4) 0.5308(2) 0.055(2) Uani 1 1 d . . . . .
C8 C 0.3925(5) 0.1639(4) 0.4948(2) 0.058(2) Uani 1 1 d . . . . .
C9 C 0.4083(4) 0.1115(4) 0.4801(2) 0.054(2) Uani 1 1 d . . . . .
C10 C 0.3661(5) 0.0929(5) 0.4492(3) 0.075(3) Uani 1 1 d . . . . .
H10 H 0.373452 0.057885 0.439734 0.090 Uiso 1 1 calc R U . . .
C11 C 0.3150(6) 0.1248(5) 0.4329(3) 0.082(3) Uani 1 1 d . . . . .
H11 H 0.287134 0.110637 0.413123 0.098 Uiso 1 1 calc R U . . .
C12 C 0.3034(5) 0.1769(5) 0.4447(3) 0.072(3) Uani 1 1 d . . . . .
H12 H 0.270260 0.198898 0.432223 0.086 Uiso 1 1 calc R U . . .
C13 C 0.3418(5) 0.1966(4) 0.4756(2) 0.058(2) Uani 1 1 d . . . . .
H13 H 0.334138 0.232130 0.483926 0.069 Uiso 1 1 calc R U . . .
C14 C 0.3208(4) 0.2342(4) 0.5566(2) 0.053(2) Uani 1 1 d . . . . .
C15 C 0.2672(5) 0.1950(4) 0.5577(2) 0.059(2) Uani 1 1 d . . . . .
H15 H 0.278894 0.158184 0.558704 0.070 Uiso 1 1 calc R U . . .
C16 C 0.3040(5) 0.2890(4) 0.5572(3) 0.061(2) Uani 1 1 d . . . . .
H16 H 0.340157 0.315030 0.557217 0.073 Uiso 1 1 calc R U . . .
C17 C 0.6335(6) 0.2577(5) 0.5180(3) 0.083(3) Uani 1 1 d . . . . .
H17 H 0.670563 0.233402 0.513186 0.099 Uiso 1 1 calc R U . . .
C18 C 0.6396(11) 0.2966(8) 0.5470(4) 0.136(7) Uani 1 1 d . . . . .
H18 H 0.681669 0.299034 0.561111 0.164 Uiso 1 1 calc R U . . .
C019 C 0.5717(6) 0.2558(4) 0.4968(3) 0.068(3) Uani 1 1 d . . . . .
C19 C 0.5841(12) 0.3313(9) 0.5548(5) 0.151(8) Uani 1 1 d . . . . .
H19 H 0.587270 0.356091 0.574942 0.181 Uiso 1 1 calc R U . . .
C20 C 0.5240(10) 0.3291(6) 0.5325(4) 0.120(5) Uani 1 1 d . . . . .
H20 H 0.487437 0.353934 0.537025 0.144 Uiso 1 1 calc R U . . .
C21 C 0.5161(7) 0.2912(5) 0.5037(3) 0.091(4) Uani 1 1 d . . . . .
H21 H 0.474305 0.289480 0.489309 0.109 Uiso 1 1 calc R U . . .
C22 C 0.5636(5) 0.2146(4) 0.4645(3) 0.062(2) Uani 1 1 d . . . . .
C23 C 0.5514(5) 0.1414(5) 0.4286(2) 0.063(3) Uani 1 1 d . . . . .
C24 C 0.5427(5) 0.0907(5) 0.4142(3) 0.075(3) Uani 1 1 d . . . . .
H24 H 0.538653 0.060423 0.430179 0.090 Uiso 1 1 calc R U . . .
C25 C 0.5403(6) 0.0863(6) 0.3749(3) 0.094(4) Uani 1 1 d . . . . .
H25 H 0.536193 0.051476 0.364545 0.113 Uiso 1 1 calc R U . . .
C26 C 0.5434(6) 0.1290(6) 0.3500(3) 0.090(4) Uani 1 1 d . . . . .
H26 H 0.540956 0.123218 0.323605 0.108 Uiso 1 1 calc R U . . .
C27 C 0.5504(5) 0.1815(6) 0.3648(3) 0.079(3) Uani 1 1 d . . . . .
H27 H 0.552018 0.211807 0.348758 0.095 Uiso 1 1 calc R U . . .
C28 C 0.5549(5) 0.1866(5) 0.4039(3) 0.062(3) Uani 1 1 d . . . . .
C29 C 0.5695(5) 0.2873(4) 0.4129(3) 0.072(3) Uani 1 1 d . . . . .
H29A H 0.605680 0.287233 0.392929 0.087 Uiso 1 1 calc R U . . .
H29B H 0.586649 0.310116 0.433745 0.087 Uiso 1 1 calc R U . . .
C30 C 0.5011(5) 0.3124(4) 0.3966(2) 0.060(2) Uani 1 1 d . . . . .
C31 C 0.4358(5) 0.2851(4) 0.3981(2) 0.062(3) Uani 1 1 d . . . . .
H31 H 0.432297 0.251499 0.410378 0.075 Uiso 1 1 calc R U . . .
C32 C 0.3768(5) 0.3081(4) 0.3814(3) 0.068(3) Uani 1 1 d . . . . .
H32 H 0.333522 0.289592 0.381885 0.082 Uiso 1 1 calc R U . . .
C33 C 0.3810(5) 0.3595(4) 0.3635(3) 0.066(3) Uani 1 1 d . . . . .
H33 H 0.340669 0.375011 0.352433 0.080 Uiso 1 1 calc R U . . .
C34 C 0.4458(5) 0.3868(4) 0.3627(2) 0.058(2) Uani 1 1 d . . . . .
C35 C 0.5060(5) 0.3623(4) 0.3787(2) 0.062(3) Uani 1 1 d . . . . .
H35 H 0.549937 0.379764 0.377216 0.075 Uiso 1 1 calc R U . . .
C36 C 0.4549(5) 0.4426(4) 0.3442(3) 0.069(3) Uani 1 1 d . . . . .
H36A H 0.478406 0.466761 0.362302 0.083 Uiso 1 1 calc R U . . .
H36B H 0.485547 0.439183 0.321792 0.083 Uiso 1 1 calc R U . . .
C37 C 0.3377(6) 0.4881(4) 0.3577(3) 0.068(3) Uani 1 1 d . . . . .
C38 C 0.3372(7) 0.4910(6) 0.3978(3) 0.101(4) Uani 1 1 d . . . . .
H38 H 0.375725 0.478787 0.412345 0.121 Uiso 1 1 calc R U . . .
C39 C 0.2776(9) 0.5126(6) 0.4148(3) 0.113(5) Uani 1 1 d . . . . .
H39 H 0.274731 0.514767 0.441499 0.136 Uiso 1 1 calc R U . . .
C40 C 0.2210(7) 0.5314(6) 0.3921(4) 0.108(5) Uani 1 1 d . . . . .
H40 H 0.181510 0.546714 0.404127 0.129 Uiso 1 1 calc R U . . .
C41 C 0.2217(5) 0.5279(5) 0.3520(3) 0.074(3) Uani 1 1 d . . . . .
H41 H 0.183173 0.539605 0.337288 0.089 Uiso 1 1 calc R U . . .
C42 C 0.2829(5) 0.5061(4) 0.3351(3) 0.064(3) Uani 1 1 d . . . . .
C43 C 0.3635(4) 0.4748(4) 0.2954(2) 0.051(2) Uani 1 1 d . . . . .
C44 C 0.4070(5) 0.4592(4) 0.2628(2) 0.059(2) Uani 1 1 d . . . . .
C45 C 0.4406(5) 0.4969(5) 0.2400(3) 0.079(3) Uani 1 1 d . . . . .
H45 H 0.432861 0.533912 0.244104 0.095 Uiso 1 1 calc R U . . .
C47 C 0.4857(7) 0.4804(8) 0.2110(4) 0.107(5) Uani 1 1 d . . . . .
H47 H 0.509010 0.506618 0.196260 0.129 Uiso 1 1 calc R U . . .
C48 C 0.4970(6) 0.4266(8) 0.2032(4) 0.105(5) Uani 1 1 d . . . . .
H48 H 0.527338 0.416295 0.183319 0.127 Uiso 1 1 calc R U . . .
C49 C 0.4631(6) 0.3878(6) 0.2252(4) 0.103(4) Uani 1 1 d . . . . .
H49 H 0.469857 0.350958 0.220029 0.123 Uiso 1 1 calc R U . . .
C50 C 0.4191(5) 0.4040(5) 0.2548(3) 0.068(3) Uani 1 1 d . . . . .
H50 H 0.396810 0.377593 0.269796 0.082 Uiso 1 1 calc R U . . .
C51 C 0.1704(5) 0.4234(4) 0.2870(3) 0.059(2) Uani 1 1 d . . . . .
C52 C 0.1354(5) 0.4049(5) 0.3210(3) 0.074(3) Uani 1 1 d . . . . .
H52 H 0.103171 0.427695 0.333409 0.089 Uiso 1 1 calc R U . . .
C53 C 0.1485(6) 0.3538(5) 0.3359(3) 0.078(3) Uani 1 1 d . . . . .
H53 H 0.123443 0.342083 0.357425 0.093 Uiso 1 1 calc R U . . .
C54 C 0.1979(5) 0.3201(4) 0.3193(3) 0.067(3) Uani 1 1 d . . . . .
H54 H 0.207758 0.286291 0.330230 0.081 Uiso 1 1 calc R U . . .
C55 C 0.2330(5) 0.3362(4) 0.2865(2) 0.058(2) Uani 1 1 d . . . . .
H55 H 0.267284 0.313407 0.275676 0.069 Uiso 1 1 calc R U . . .
C56 C 0.2181(4) 0.3860(4) 0.2693(2) 0.050(2) Uani 1 1 d . . . . .
C57 C 0.2497(4) 0.4012(4) 0.2318(2) 0.0499(19) Uani 1 1 d . U . . .
N7 N 0.2732(4) 0.3636(3) 0.20500(19) 0.0584(19) Uani 1 1 d . U . . .
C58 C 0.2917(5) 0.4473(4) 0.1820(2) 0.059(2) Uani 1 1 d . . . . .
C59 C 0.3001(5) 0.3920(4) 0.1739(2) 0.059(2) Uani 1 1 d . . . . .
C60 C 0.3316(6) 0.3738(4) 0.1398(3) 0.068(3) Uani 1 1 d . . . . .
H60 H 0.337124 0.336879 0.134678 0.082 Uiso 1 1 calc R U . . .
C61 C 0.3545(6) 0.4136(5) 0.1138(3) 0.081(3) Uani 1 1 d . . . . .
H61 H 0.376494 0.403208 0.090997 0.097 Uiso 1 1 calc R U . . .
C62 C 0.3445(6) 0.4683(5) 0.1219(3) 0.077(3) Uani 1 1 d . . . . .
H62 H 0.358843 0.494094 0.103869 0.092 Uiso 1 1 calc R U . . .
C63 C 0.3142(6) 0.4858(4) 0.1556(3) 0.069(3) Uani 1 1 d . . . . .
H63 H 0.308919 0.522799 0.160675 0.083 Uiso 1 1 calc R U . . .
C64 C 0.2613(5) 0.3045(4) 0.2036(2) 0.052(2) Uani 1 1 d . . . . .
C65 C 0.3186(5) 0.2705(4) 0.2039(2) 0.053(2) Uani 1 1 d . . . . .
H65 H 0.364600 0.284754 0.204478 0.064 Uiso 1 1 calc R U . . .
C66 C 0.1916(5) 0.2854(4) 0.2033(2) 0.058(2) Uani 1 1 d . . . . .
H66 H 0.153115 0.309310 0.202766 0.069 Uiso 1 1 calc R U . . .
C67 C 0.2977(5) 0.5753(5) 0.2263(3) 0.065(3) Uani 1 1 d . . . . .
C68 C 0.1661(6) 0.5467(4) 0.2071(4) 0.084(3) Uani 1 1 d . . . . .
C69 C 0.1949(6) 0.5907(5) 0.2733(3) 0.084(3) Uani 1 1 d . . . . .
C70 C 0.6470(6) 0.1280(5) 0.5373(3) 0.079(3) Uani 1 1 d . . . . .
C71 C 0.5464(5) 0.0602(5) 0.5610(3) 0.069(3) Uani 1 1 d . . . . .
C72 C 0.6124(6) 0.0475(5) 0.4933(3) 0.069(3) Uani 1 1 d . . . . .
N1 N 0.5586(4) 0.1611(3) 0.4668(2) 0.0550(18) Uani 1 1 d . . . . .
N2 N 0.5604(4) 0.2321(4) 0.4271(2) 0.064(2) Uani 1 1 d . . . . .
N3 N 0.4883(3) 0.1648(3) 0.54389(18) 0.0501(18) Uani 1 1 d . . . . .
N4 N 0.3877(4) 0.4668(3) 0.3325(2) 0.060(2) Uani 1 1 d . . . . .
N5 N 0.2992(4) 0.4990(3) 0.2957(2) 0.0532(19) Uani 1 1 d . . . . .
N6 N 0.2613(4) 0.4520(3) 0.21841(19) 0.0525(18) Uani 1 1 d . . . . .
N8 N 0.3942(4) 0.2171(3) 0.55630(18) 0.0520(18) Uani 1 1 d . . . . .
O1 O 0.4600(3) 0.0800(3) 0.49356(19) 0.0644(17) Uani 1 1 d . . . . .
O2 O 0.6476(5) 0.0144(4) 0.4793(3) 0.114(3) Uani 1 1 d . . . . .
O3 O 0.5381(4) 0.0325(4) 0.5886(2) 0.098(3) Uani 1 1 d . . . . .
O4 O 0.7018(4) 0.1411(4) 0.5491(3) 0.109(3) Uani 1 1 d . . . . .
O6 O 0.1563(3) 0.4726(3) 0.2740(2) 0.0706(18) Uani 1 1 d . . . . .
O7 O 0.3364(4) 0.6063(3) 0.2129(2) 0.092(2) Uani 1 1 d . . . . .
O8 O 0.1287(5) 0.5612(4) 0.1828(3) 0.134(4) Uani 1 1 d . . . . .
O9 O 0.1744(5) 0.6297(4) 0.2883(3) 0.127(4) Uani 1 1 d . . . . .
Re1 Re 0.55722(2) 0.10472(2) 0.51778(2) 0.05966(13) Uani 1 1 d . . . . .
Re2 Re 0.22901(2) 0.52666(2) 0.24770(2) 0.06053(12) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
C1 C6 1.373(12) . ?
C1 C2 1.394(12) . ?
C1 N3 1.435(11) . ?
C2 C3 1.378(14) . ?
C2 H2 0.9300 . ?
C3 C4 1.418(16) . ?
C3 H3 0.9300 . ?
C4 C5 1.377(14) . ?
C4 H4 0.9300 . ?
C5 C6 1.379(12) . ?
C5 H5 0.9300 . ?
C6 N8 1.385(10) . ?
C7 N3 1.341(10) . ?
C7 N8 1.379(11) . ?
C7 C8 1.443(11) . ?
C8 C13 1.411(12) . ?
C8 C9 1.416(13) . ?
C9 O1 1.323(10) . ?
C9 C10 1.408(12) . ?
C10 C11 1.362(14) . ?
C10 H10 0.9300 . ?
C11 C12 1.360(15) . ?
C11 H11 0.9300 . ?
C12 C13 1.378(12) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C14 C16 1.382(13) . ?
C14 C15 1.391(13) . ?
C14 N8 1.437(10) . ?
C15 C16 1.390(12) 2 ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C17 C019 1.374(13) . ?
C17 C18 1.390(18) . ?
C17 H17 0.9300 . ?
C18 C19 1.37(2) . ?
C18 H18 0.9300 . ?
C019 C21 1.378(15) . ?
C019 C22 1.517(13) . ?
C19 C20 1.37(2) . ?
C19 H19 0.9300 . ?
C20 C21 1.375(16) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
C22 N1 1.318(12) . ?
C22 N2 1.370(11) . ?
C23 C24 1.350(14) . ?
C23 C28 1.403(13) . ?
C23 N1 1.420(11) . ?
C24 C25 1.370(14) . ?
C24 H24 0.9300 . ?
C25 C26 1.361(17) . ?
C25 H25 0.9300 . ?
C26 C27 1.394(16) . ?
C26 H26 0.9300 . ?
C27 C28 1.367(13) . ?
C27 H27 0.9300 . ?
C28 N2 1.381(12) . ?
C29 N2 1.452(12) . ?
C29 C30 1.529(12) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 C35 1.376(13) . ?
C30 C31 1.396(12) . ?
C31 C32 1.369(12) . ?
C31 H31 0.9300 . ?
C32 C33 1.408(13) . ?
C32 H32 0.9300 . ?
C33 C34 1.387(12) . ?
C33 H33 0.9300 . ?
C34 C35 1.394(12) . ?
C34 C36 1.523(13) . ?
C35 H35 0.9300 . ?
C36 N4 1.449(11) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C37 C42 1.364(13) . ?
C37 N4 1.385(12) . ?
C37 C38 1.395(13) . ?
C38 C39 1.370(17) . ?
C38 H38 0.9300 . ?
C39 C40 1.400(17) . ?
C39 H39 0.9300 . ?
C40 C41 1.394(15) . ?
C40 H40 0.9300 . ?
C41 C42 1.396(12) . ?
C41 H41 0.9300 . ?
C42 N5 1.413(11) . ?
C43 N5 1.344(10) . ?
C43 N4 1.380(10) . ?
C43 C44 1.447(12) . ?
C44 C45 1.374(13) . ?
C44 C50 1.401(13) . ?
C45 C47 1.375(16) . ?
C45 H45 0.9300 . ?
C47 C48 1.364(19) . ?
C47 H47 0.9300 . ?
C48 C49 1.375(19) . ?
C48 H48 0.9300 . ?
C49 C50 1.377(14) . ?
C49 H49 0.9300 . ?
C50 H50 0.9300 . ?
C51 O6 1.316(11) . ?
C51 C56 1.420(12) . ?
C51 C52 1.426(13) . ?
C52 C53 1.377(14) . ?
C52 H52 0.9300 . ?
C53 C54 1.369(14) . ?
C53 H53 0.9300 . ?
C54 C55 1.373(12) . ?
C54 H54 0.9300 . ?
C55 C56 1.391(12) . ?
C55 H55 0.9300 . ?
C56 C57 1.477(11) . ?
C57 N6 1.349(10) . ?
C57 N7 1.382(11) . ?
N7 C59 1.382(11) . ?
N7 C64 1.468(11) . ?
C58 C63 1.383(12) . ?
C58 N6 1.391(10) . ?
C58 C59 1.394(13) . ?
C59 C60 1.395(12) . ?
C60 C61 1.396(13) . ?
C60 H60 0.9300 . ?
C61 C62 1.386(14) . ?
C61 H61 0.9300 . ?
C62 C63 1.370(14) . ?
C62 H62 0.9300 . ?
C63 H63 0.9300 . ?
C64 C65 1.359(12) . ?
C64 C66 1.386(12) . ?
C65 C66 1.385(12) 2 ?
C65 H65 0.9300 . ?
C66 H66 0.9300 . ?
C67 O7 1.151(11) . ?
C67 Re2 1.905(11) . ?
C68 O8 1.154(13) . ?
C68 Re2 1.902(13) . ?
C69 O9 1.155(13) . ?
C69 Re2 1.915(13) . ?
C70 O4 1.151(12) . ?
C70 Re1 1.902(12) . ?
C71 O3 1.187(12) . ?
C71 Re1 1.867(12) . ?
C72 O2 1.153(12) . ?
C72 Re1 1.940(12) . ?
N1 Re1 2.247(7) . ?
N3 Re1 2.159(7) . ?
N5 Re2 2.229(7) . ?
N6 Re2 2.181(7) . ?
O1 Re1 2.096(6) . ?
O6 Re2 2.109(6) . ?

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
C6 C1 C2 121.2(9) . . ?
C6 C1 N3 108.8(7) . . ?
C2 C1 N3 130.0(9) . . ?
C3 C2 C1 117.1(10) . . ?
C3 C2 H2 121.5 . . ?
C1 C2 H2 121.5 . . ?
C2 C3 C4 121.2(9) . . ?
C2 C3 H3 119.4 . . ?
C4 C3 H3 119.4 . . ?
C5 C4 C3 120.8(10) . . ?
C5 C4 H4 119.6 . . ?
C3 C4 H4 119.6 . . ?
C4 C5 C6 117.3(11) . . ?
C4 C5 H5 121.4 . . ?
C6 C5 H5 121.4 . . ?
C1 C6 C5 122.4(9) . . ?
C1 C6 N8 106.2(7) . . ?
C5 C6 N8 131.3(9) . . ?
N3 C7 N8 109.6(7) . . ?
N3 C7 C8 125.4(8) . . ?
N8 C7 C8 124.9(8) . . ?
C13 C8 C9 119.1(8) . . ?
C13 C8 C7 121.8(9) . . ?
C9 C8 C7 119.0(8) . . ?
O1 C9 C10 119.3(9) . . ?
O1 C9 C8 123.7(8) . . ?
C10 C9 C8 116.9(9) . . ?
C11 C10 C9 121.7(10) . . ?
C11 C10 H10 119.2 . . ?
C9 C10 H10 119.2 . . ?
C12 C11 C10 121.8(10) . . ?
C12 C11 H11 119.1 . . ?
C10 C11 H11 119.1 . . ?
C11 C12 C13 118.8(10) . . ?
C11 C12 H12 120.6 . . ?
C13 C12 H12 120.6 . . ?
C12 C13 C8 121.4(10) . . ?
C12 C13 H13 119.3 . . ?
C8 C13 H13 119.3 . . ?
C16 C14 C15 120.6(8) . . ?
C16 C14 N8 120.0(9) . . ?
C15 C14 N8 119.3(9) . . ?
C16 C15 C14 119.8(9) 2 . ?
C16 C15 H15 120.1 2 . ?
C14 C15 H15 120.1 . . ?
C14 C16 C15 119.5(9) . 2 ?
C14 C16 H16 120.2 . . ?
C15 C16 H16 120.2 2 . ?
C019 C17 C18 118.8(14) . . ?
C019 C17 H17 120.6 . . ?
C18 C17 H17 120.6 . . ?
C19 C18 C17 120.4(17) . . ?
C19 C18 H18 119.8 . . ?
C17 C18 H18 119.8 . . ?
C17 C019 C21 121.5(11) . . ?
C17 C019 C22 120.3(11) . . ?
C21 C019 C22 118.3(9) . . ?
C20 C19 C18 119.2(18) . . ?
C20 C19 H19 120.4 . . ?
C18 C19 H19 120.4 . . ?
C19 C20 C21 121.9(17) . . ?
C19 C20 H20 119.1 . . ?
C21 C20 H20 119.1 . . ?
C20 C21 C019 118.2(13) . . ?
C20 C21 H21 120.9 . . ?
C019 C21 H21 120.9 . . ?
N1 C22 N2 111.5(9) . . ?
N1 C22 C019 128.7(9) . . ?
N2 C22 C019 119.8(9) . . ?
C24 C23 C28 120.5(9) . . ?
C24 C23 N1 132.1(9) . . ?
C28 C23 N1 107.4(9) . . ?
C23 C24 C25 116.5(11) . . ?
C23 C24 H24 121.8 . . ?
C25 C24 H24 121.8 . . ?
C26 C25 C24 124.8(13) . . ?
C26 C25 H25 117.6 . . ?
C24 C25 H25 117.6 . . ?
C25 C26 C27 118.8(10) . . ?
C25 C26 H26 120.6 . . ?
C27 C26 H26 120.6 . . ?
C28 C27 C26 117.1(11) . . ?
C28 C27 H27 121.4 . . ?
C26 C27 H27 121.4 . . ?
C27 C28 N2 131.1(10) . . ?
C27 C28 C23 122.2(11) . . ?
N2 C28 C23 106.6(8) . . ?
N2 C29 C30 113.8(8) . . ?
N2 C29 H29A 108.8 . . ?
C30 C29 H29A 108.8 . . ?
N2 C29 H29B 108.8 . . ?
C30 C29 H29B 108.8 . . ?
H29A C29 H29B 107.7 . . ?
C35 C30 C31 120.1(9) . . ?
C35 C30 C29 118.0(8) . . ?
C31 C30 C29 121.8(9) . . ?
C32 C31 C30 119.5(9) . . ?
C32 C31 H31 120.2 . . ?
C30 C31 H31 120.2 . . ?
C31 C32 C33 120.8(10) . . ?
C31 C32 H32 119.6 . . ?
C33 C32 H32 119.6 . . ?
C34 C33 C32 119.4(9) . . ?
C34 C33 H33 120.3 . . ?
C32 C33 H33 120.3 . . ?
C33 C34 C35 119.3(9) . . ?
C33 C34 C36 122.8(9) . . ?
C35 C34 C36 117.8(8) . . ?
C30 C35 C34 120.7(9) . . ?
C30 C35 H35 119.6 . . ?
C34 C35 H35 119.6 . . ?
N4 C36 C34 112.9(8) . . ?
N4 C36 H36A 109.0 . . ?
C34 C36 H36A 109.0 . . ?
N4 C36 H36B 109.0 . . ?
C34 C36 H36B 109.0 . . ?
H36A C36 H36B 107.8 . . ?
C42 C37 N4 105.5(8) . . ?
C42 C37 C38 123.6(11) . . ?
N4 C37 C38 130.9(10) . . ?
C39 C38 C37 117.1(12) . . ?
C39 C38 H38 121.4 . . ?
C37 C38 H38 121.4 . . ?
C38 C39 C40 120.0(11) . . ?
C38 C39 H39 120.0 . . ?
C40 C39 H39 120.0 . . ?
C41 C40 C39 122.5(11) . . ?
C41 C40 H40 118.8 . . ?
C39 C40 H40 118.8 . . ?
C40 C41 C42 116.8(11) . . ?
C40 C41 H41 121.6 . . ?
C42 C41 H41 121.6 . . ?
C37 C42 C41 120.0(9) . . ?
C37 C42 N5 110.9(8) . . ?
C41 C42 N5 129.1(9) . . ?
N5 C43 N4 110.6(7) . . ?
N5 C43 C44 128.8(8) . . ?
N4 C43 C44 120.6(8) . . ?
C45 C44 C50 117.5(9) . . ?
C45 C44 C43 122.1(10) . . ?
C50 C44 C43 120.2(9) . . ?
C44 C45 C47 120.4(13) . . ?
C44 C45 H45 119.8 . . ?
C47 C45 H45 119.8 . . ?
C48 C47 C45 121.7(13) . . ?
C48 C47 H47 119.2 . . ?
C45 C47 H47 119.2 . . ?
C47 C48 C49 119.3(12) . . ?
C47 C48 H48 120.4 . . ?
C49 C48 H48 120.4 . . ?
C48 C49 C50 119.4(14) . . ?
C48 C49 H49 120.3 . . ?
C50 C49 H49 120.3 . . ?
C49 C50 C44 121.6(11) . . ?
C49 C50 H50 119.2 . . ?
C44 C50 H50 119.2 . . ?
O6 C51 C56 124.8(8) . . ?
O6 C51 C52 119.0(9) . . ?
C56 C51 C52 116.2(9) . . ?
C53 C52 C51 121.3(10) . . ?
C53 C52 H52 119.4 . . ?
C51 C52 H52 119.4 . . ?
C54 C53 C52 120.9(10) . . ?
C54 C53 H53 119.6 . . ?
C52 C53 H53 119.6 . . ?
C53 C54 C55 119.9(10) . . ?
C53 C54 H54 120.1 . . ?
C55 C54 H54 120.1 . . ?
C54 C55 C56 121.0(9) . . ?
C54 C55 H55 119.5 . . ?
C56 C55 H55 119.5 . . ?
C55 C56 C51 120.5(8) . . ?
C55 C56 C57 121.4(8) . . ?
C51 C56 C57 118.1(8) . . ?
N6 C57 N7 109.5(7) . . ?
N6 C57 C56 126.9(8) . . ?
N7 C57 C56 123.6(8) . . ?
C57 N7 C59 107.9(8) . . ?
C57 N7 C64 129.3(7) . . ?
C59 N7 C64 121.8(7) . . ?
C63 C58 N6 132.1(10) . . ?
C63 C58 C59 119.7(9) . . ?
N6 C58 C59 108.2(8) . . ?
N7 C59 C60 131.0(10) . . ?
N7 C59 C58 106.9(8) . . ?
C60 C59 C58 122.1(9) . . ?
C59 C60 C61 117.1(10) . . ?
C59 C60 H60 121.5 . . ?
C61 C60 H60 121.5 . . ?
C62 C61 C60 120.3(9) . . ?
C62 C61 H61 119.8 . . ?
C60 C61 H61 119.8 . . ?
C63 C62 C61 122.1(10) . . ?
C63 C62 H62 118.9 . . ?
C61 C62 H62 118.9 . . ?
C62 C63 C58 118.6(10) . . ?
C62 C63 H63 120.7 . . ?
C58 C63 H63 120.7 . . ?
C65 C64 C66 122.4(8) . . ?
C65 C64 N7 119.1(8) . . ?
C66 C64 N7 118.5(9) . . ?
C64 C65 C66 119.9(8) . 2 ?
C64 C65 H65 120.1 . . ?
C66 C65 H65 120.1 2 . ?
C65 C66 C64 117.7(9) 2 . ?
C65 C66 H66 121.2 2 . ?
C64 C66 H66 121.2 . . ?
O7 C67 Re2 176.6(10) . . ?
O8 C68 Re2 177.0(11) . . ?
O9 C69 Re2 179.0(12) . . ?
O4 C70 Re1 178.8(11) . . ?
O3 C71 Re1 178.4(9) . . ?
O2 C72 Re1 177.3(11) . . ?
C22 N1 C23 106.8(8) . . ?
C22 N1 Re1 131.5(6) . . ?
C23 N1 Re1 121.8(7) . . ?
C22 N2 C28 107.7(8) . . ?
C22 N2 C29 127.6(9) . . ?
C28 N2 C29 124.4(8) . . ?
C7 N3 C1 106.2(7) . . ?
C7 N3 Re1 126.2(6) . . ?
C1 N3 Re1 127.3(5) . . ?
C43 N4 C37 108.3(8) . . ?
C43 N4 C36 127.2(8) . . ?
C37 N4 C36 124.5(8) . . ?
C43 N5 C42 104.7(7) . . ?
C43 N5 Re2 131.1(6) . . ?
C42 N5 Re2 124.2(6) . . ?
C57 N6 C58 107.6(7) . . ?
C57 N6 Re2 124.8(6) . . ?
C58 N6 Re2 127.4(6) . . ?
C7 N8 C6 109.2(7) . . ?
C7 N8 C14 125.6(7) . . ?
C6 N8 C14 123.4(7) . . ?
C9 O1 Re1 127.5(6) . . ?
C51 O6 Re2 126.6(6) . . ?
C71 Re1 C70 89.1(4) . . ?
C71 Re1 C72 89.2(4) . . ?
C70 Re1 C72 84.4(5) . . ?
C71 Re1 O1 93.4(3) . . ?
C70 Re1 O1 177.2(4) . . ?
C72 Re1 O1 94.5(4) . . ?
C71 Re1 N3 89.8(3) . . ?
C70 Re1 N3 100.0(4) . . ?
C72 Re1 N3 175.4(4) . . ?
O1 Re1 N3 81.2(2) . . ?
C71 Re1 N1 174.1(3) . . ?
C70 Re1 N1 94.9(4) . . ?
C72 Re1 N1 95.4(3) . . ?
O1 Re1 N1 82.6(3) . . ?
N3 Re1 N1 85.3(2) . . ?
C68 Re2 C67 88.2(4) . . ?
C68 Re2 C69 85.8(5) . . ?
C67 Re2 C69 83.8(5) . . ?
C68 Re2 O6 94.8(4) . . ?
C67 Re2 O6 177.0(3) . . ?
C69 Re2 O6 95.7(4) . . ?
C68 Re2 N6 92.4(4) . . ?
C67 Re2 N6 99.0(4) . . ?
C69 Re2 N6 176.6(4) . . ?
O6 Re2 N6 81.6(3) . . ?
C68 Re2 N5 176.8(4) . . ?
C67 Re2 N5 94.8(3) . . ?
C69 Re2 N5 95.6(4) . . ?
O6 Re2 N5 82.3(3) . . ?
N6 Re2 N5 86.0(3) . . ?

_refine_diff_density_max         1.858
_refine_diff_density_min         -1.128
_refine_diff_density_rms         0.108



