# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_RebipyPTZ
_database_code_depnum_ccdc_archive 'CCDC 1422231'
_audit_update_record             
;
2015-09-03 deposited with the CCDC.
2015-10-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C19 H12 N7 O3 Re'
_chemical_formula_weight         572.56

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'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.1047(9)
_cell_length_b                   8.6047(11)
_cell_length_c                   15.5783(19)
_cell_angle_alpha                84.8870(10)
_cell_angle_beta                 79.2250(10)
_cell_angle_gamma                89.4700(10)
_cell_volume                     931.8(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    5118
_cell_measurement_theta_min      2.621
_cell_measurement_theta_max      27.239

_exptl_crystal_description       plate
_exptl_crystal_colour            pale-yellow
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.041
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             548
_exptl_absorpt_coefficient_mu    6.559
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.4395
_exptl_absorpt_correction_T_max  0.5323
_exptl_absorpt_process_details   
; 
 Data were corrected for Lorentz polarization and absorption
 effects (empirical absorption correction SADABS).
 R(int) =  0.1459 (selected reflections only, before parameter refinement)
 R(int) =  0.0405 (selected reflections only, after parameter refinement)
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            10194
_diffrn_reflns_av_R_equivalents  0.0339
_diffrn_reflns_av_unetI/netI     0.0431
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.38
_diffrn_reflns_theta_max         27.00
_reflns_number_total             4014
_reflns_number_gt                3566
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2 (Bruker AXS, 2006)'
_computing_cell_refinement       'APEX2 (Bruker AXS, 2006)'
_computing_data_reduction        'SAINT (Bruker AXS, 2004)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1996)'
_computing_publication_material  'XCIF (Bruker AXS, 2001)'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0360P)²+2.0833P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4014
_refine_ls_number_parameters     271
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0392
_refine_ls_R_factor_gt           0.0314
_refine_ls_wR_factor_ref         0.0765
_refine_ls_wR_factor_gt          0.0739
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_restrained_S_all      1.120
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Re1 Re 0.70060(3) 0.70802(3) 0.858380(15) 0.01704(8) Uani 1 1 d . . .
C1 C 0.8061(8) 0.5397(7) 0.9233(4) 0.0243(13) Uani 1 1 d . . .
C2 C 0.5096(9) 0.5630(7) 0.8416(4) 0.0252(13) Uani 1 1 d . . .
C3 C 0.5466(8) 0.7617(7) 0.9669(4) 0.0215(12) Uani 1 1 d . . .
O1 O 0.8592(6) 0.4304(5) 0.9592(3) 0.0340(11) Uani 1 1 d D . .
O2 O 0.3915(7) 0.4826(6) 0.8286(3) 0.0395(12) Uani 1 1 d . . .
O3 O 0.4608(6) 0.7954(5) 1.0324(3) 0.0292(10) Uani 1 1 d . . .
N1 N 0.9123(7) 0.5208(6) 0.7064(3) 0.0230(10) Uani 1 1 d . . .
N2 N 0.8959(7) 0.6602(5) 0.7391(3) 0.0191(10) Uani 1 1 d . . .
N3 N 1.0262(7) 0.7622(6) 0.6922(3) 0.0256(11) Uani 1 1 d . . .
N4 N 1.1295(7) 0.6884(6) 0.6284(3) 0.0261(11) Uani 1 1 d . . .
N5 N 1.0456(7) 0.2784(6) 0.6022(3) 0.0253(11) Uani 1 1 d . . .
C4 C 1.0569(8) 0.5424(7) 0.6383(4) 0.0203(12) Uani 1 1 d . . .
C5 C 1.1261(8) 0.4190(7) 0.5797(4) 0.0218(12) Uani 1 1 d . . .
C6 C 1.2635(9) 0.4537(8) 0.5043(4) 0.0282(14) Uani 1 1 d . . .
H6 H 1.3131 0.5566 0.4890 0.034 Uiso 1 1 calc R . .
C7 C 1.3263(9) 0.3341(8) 0.4518(4) 0.0309(14) Uani 1 1 d . . .
H7 H 1.4236 0.3530 0.4011 0.037 Uiso 1 1 calc R . .
C8 C 1.2453(9) 0.1874(8) 0.4744(4) 0.0312(14) Uani 1 1 d . . .
H8 H 1.2847 0.1028 0.4402 0.037 Uiso 1 1 calc R . .
C9 C 1.1051(10) 0.1692(8) 0.5484(4) 0.0333(15) Uani 1 1 d . . .
H9 H 1.0454 0.0695 0.5624 0.040 Uiso 1 1 calc R . .
N6 N 0.6069(6) 0.9002(6) 0.7785(3) 0.0198(10) Uani 1 1 d . . .
N7 N 0.9001(6) 0.8968(5) 0.8609(3) 0.0170(9) Uani 1 1 d . . .
C10 C 0.4599(8) 0.8922(7) 0.7346(4) 0.0223(12) Uani 1 1 d . . .
H10 H 0.3927 0.7961 0.7391 0.027 Uiso 1 1 calc R . .
C11 C 0.4041(8) 1.0152(8) 0.6845(4) 0.0275(14) Uani 1 1 d . . .
H11 H 0.3023 1.0038 0.6537 0.033 Uiso 1 1 calc R . .
C12 C 0.4984(9) 1.1589(8) 0.6788(4) 0.0282(14) Uani 1 1 d . . .
H12 H 0.4600 1.2476 0.6456 0.034 Uiso 1 1 calc R . .
C13 C 0.6490(8) 1.1682(7) 0.7230(4) 0.0217(12) Uani 1 1 d . . .
H13 H 0.7166 1.2639 0.7197 0.026 Uiso 1 1 calc R . .
C14 C 0.7013(8) 1.0390(7) 0.7717(4) 0.0209(12) Uani 1 1 d . . .
C15 C 0.8647(8) 1.0360(7) 0.8187(4) 0.0191(11) Uani 1 1 d . . .
C16 C 0.9775(8) 1.1676(7) 0.8199(4) 0.0224(12) Uani 1 1 d . . .
H16 H 0.9508 1.2646 0.7906 0.027 Uiso 1 1 calc R . .
C17 C 1.1290(8) 1.1543(7) 0.8645(4) 0.0246(13) Uani 1 1 d . . .
H17 H 1.2058 1.2429 0.8673 0.030 Uiso 1 1 calc R . .
C18 C 1.1674(8) 1.0113(7) 0.9051(4) 0.0237(12) Uani 1 1 d . . .
H18 H 1.2732 0.9995 0.9343 0.028 Uiso 1 1 calc R . .
C19 C 1.0493(8) 0.8856(7) 0.9024(4) 0.0210(12) Uani 1 1 d . . .
H19 H 1.0750 0.7878 0.9311 0.025 Uiso 1 1 calc R . .


_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
Re1 C1 1.919(6) . ?
Re1 C2 1.920(6) . ?
Re1 C3 1.926(6) . ?
Re1 N6 2.156(5) . ?
Re1 N2 2.170(5) . ?
Re1 N7 2.174(4) . ?
C1 O1 1.148(7) . ?
C2 O2 1.150(7) . ?
C3 O3 1.146(7) . ?
N1 C4 1.332(7) . ?
N1 N2 1.340(7) . ?
N2 N3 1.345(6) . ?
N3 N4 1.327(7) . ?
N4 C4 1.347(7) . ?
N5 C9 1.328(8) . ?
N5 C5 1.333(8) . ?
C4 C5 1.482(8) . ?
C5 C6 1.392(8) . ?
C6 C7 1.390(9) . ?
C6 H6 0.9500 . ?
C7 C8 1.381(10) . ?
C7 H7 0.9500 . ?
C8 C9 1.374(9) . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
N6 C10 1.356(7) . ?
N6 C14 1.362(7) . ?
N7 C19 1.340(7) . ?
N7 C15 1.359(7) . ?
C10 C11 1.359(9) . ?
C10 H10 0.9500 . ?
C11 C12 1.400(9) . ?
C11 H11 0.9500 . ?
C12 C13 1.382(8) . ?
C12 H12 0.9500 . ?
C13 C14 1.378(8) . ?
C13 H13 0.9500 . ?
C14 C15 1.482(8) . ?
C15 C16 1.397(8) . ?
C16 C17 1.385(9) . ?
C16 H16 0.9500 . ?
C17 C18 1.381(9) . ?
C17 H17 0.9500 . ?
C18 C19 1.383(8) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?

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
C1 Re1 C2 87.5(3) . . ?
C1 Re1 C3 88.6(3) . . ?
C2 Re1 C3 91.6(2) . . ?
C1 Re1 N6 175.0(2) . . ?
C2 Re1 N6 95.5(2) . . ?
C3 Re1 N6 95.4(2) . . ?
C1 Re1 N2 90.8(2) . . ?
C2 Re1 N2 93.8(2) . . ?
C3 Re1 N2 174.6(2) . . ?
N6 Re1 N2 84.95(18) . . ?
C1 Re1 N7 101.7(2) . . ?
C2 Re1 N7 170.6(2) . . ?
C3 Re1 N7 90.8(2) . . ?
N6 Re1 N7 75.21(17) . . ?
N2 Re1 N7 84.06(17) . . ?
O1 C1 Re1 174.0(5) . . ?
O2 C2 Re1 176.2(6) . . ?
O3 C3 Re1 177.5(5) . . ?
C4 N1 N2 103.3(5) . . ?
N1 N2 N3 111.0(4) . . ?
N1 N2 Re1 124.1(3) . . ?
N3 N2 Re1 124.6(4) . . ?
N4 N3 N2 107.6(5) . . ?
N3 N4 C4 105.6(5) . . ?
C9 N5 C5 116.2(5) . . ?
N1 C4 N4 112.5(5) . . ?
N1 C4 C5 123.1(5) . . ?
N4 C4 C5 124.4(5) . . ?
N5 C5 C6 123.3(6) . . ?
N5 C5 C4 116.4(5) . . ?
C6 C5 C4 120.3(6) . . ?
C7 C6 C5 118.4(6) . . ?
C7 C6 H6 120.8 . . ?
C5 C6 H6 120.8 . . ?
C8 C7 C6 119.0(6) . . ?
C8 C7 H7 120.5 . . ?
C6 C7 H7 120.5 . . ?
C9 C8 C7 117.1(6) . . ?
C9 C8 H8 121.4 . . ?
C7 C8 H8 121.4 . . ?
N5 C9 C8 125.9(6) . . ?
N5 C9 H9 117.1 . . ?
C8 C9 H9 117.1 . . ?
C10 N6 C14 117.7(5) . . ?
C10 N6 Re1 124.4(4) . . ?
C14 N6 Re1 117.8(4) . . ?
C19 N7 C15 118.9(5) . . ?
C19 N7 Re1 124.7(4) . . ?
C15 N7 Re1 116.3(4) . . ?
N6 C10 C11 123.2(5) . . ?
N6 C10 H10 118.4 . . ?
C11 C10 H10 118.4 . . ?
C10 C11 C12 119.2(6) . . ?
C10 C11 H11 120.4 . . ?
C12 C11 H11 120.4 . . ?
C13 C12 C11 118.0(6) . . ?
C13 C12 H12 121.0 . . ?
C11 C12 H12 121.0 . . ?
C14 C13 C12 120.2(5) . . ?
C14 C13 H13 119.9 . . ?
C12 C13 H13 119.9 . . ?
N6 C14 C13 121.5(5) . . ?
N6 C14 C15 114.3(5) . . ?
C13 C14 C15 124.1(5) . . ?
N7 C15 C16 121.3(5) . . ?
N7 C15 C14 116.2(5) . . ?
C16 C15 C14 122.6(5) . . ?
C17 C16 C15 118.9(6) . . ?
C17 C16 H16 120.6 . . ?
C15 C16 H16 120.6 . . ?
C18 C17 C16 119.4(5) . . ?
C18 C17 H17 120.3 . . ?
C16 C17 H17 120.3 . . ?
C17 C18 C19 119.0(6) . . ?
C17 C18 H18 120.5 . . ?
C19 C18 H18 120.5 . . ?
N7 C19 C18 122.4(5) . . ?
N7 C19 H19 118.8 . . ?
C18 C19 H19 118.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C2 Re1 C1 O1 14(5) . . . . ?
C3 Re1 C1 O1 105(5) . . . . ?
N6 Re1 C1 O1 -113(5) . . . . ?
N2 Re1 C1 O1 -80(5) . . . . ?
N7 Re1 C1 O1 -164(5) . . . . ?
C1 Re1 C2 O2 -176(9) . . . . ?
C3 Re1 C2 O2 96(9) . . . . ?
N6 Re1 C2 O2 0(9) . . . . ?
N2 Re1 C2 O2 -85(9) . . . . ?
N7 Re1 C2 O2 -9(10) . . . . ?
C1 Re1 C3 O3 70(13) . . . . ?
C2 Re1 C3 O3 157(13) . . . . ?
N6 Re1 C3 O3 -107(13) . . . . ?
N2 Re1 C3 O3 -14(14) . . . . ?
N7 Re1 C3 O3 -32(13) . . . . ?
C4 N1 N2 N3 0.1(6) . . . . ?
C4 N1 N2 Re1 -175.2(4) . . . . ?
C1 Re1 N2 N1 54.8(5) . . . . ?
C2 Re1 N2 N1 -32.7(5) . . . . ?
C3 Re1 N2 N1 138(2) . . . . ?
N6 Re1 N2 N1 -127.9(4) . . . . ?
N7 Re1 N2 N1 156.5(4) . . . . ?
C1 Re1 N2 N3 -119.8(5) . . . . ?
C2 Re1 N2 N3 152.7(5) . . . . ?
C3 Re1 N2 N3 -36(3) . . . . ?
N6 Re1 N2 N3 57.4(4) . . . . ?
N7 Re1 N2 N3 -18.2(4) . . . . ?
N1 N2 N3 N4 -0.4(6) . . . . ?
Re1 N2 N3 N4 174.9(4) . . . . ?
N2 N3 N4 C4 0.5(6) . . . . ?
N2 N1 C4 N4 0.2(6) . . . . ?
N2 N1 C4 C5 -178.8(5) . . . . ?
N3 N4 C4 N1 -0.4(7) . . . . ?
N3 N4 C4 C5 178.5(5) . . . . ?
C9 N5 C5 C6 0.7(9) . . . . ?
C9 N5 C5 C4 178.6(5) . . . . ?
N1 C4 C5 N5 -5.0(8) . . . . ?
N4 C4 C5 N5 176.1(5) . . . . ?
N1 C4 C5 C6 172.9(6) . . . . ?
N4 C4 C5 C6 -5.9(9) . . . . ?
N5 C5 C6 C7 -3.1(9) . . . . ?
C4 C5 C6 C7 179.1(5) . . . . ?
C5 C6 C7 C8 2.5(9) . . . . ?
C6 C7 C8 C9 0.1(9) . . . . ?
C5 N5 C9 C8 2.4(10) . . . . ?
C7 C8 C9 N5 -2.8(10) . . . . ?
C1 Re1 N6 C10 125(2) . . . . ?
C2 Re1 N6 C10 -1.6(5) . . . . ?
C3 Re1 N6 C10 -93.7(5) . . . . ?
N2 Re1 N6 C10 91.7(4) . . . . ?
N7 Re1 N6 C10 176.9(5) . . . . ?
C1 Re1 N6 C14 -55(3) . . . . ?
C2 Re1 N6 C14 178.2(4) . . . . ?
C3 Re1 N6 C14 86.1(4) . . . . ?
N2 Re1 N6 C14 -88.4(4) . . . . ?
N7 Re1 N6 C14 -3.3(4) . . . . ?
C1 Re1 N7 C19 -2.2(5) . . . . ?
C2 Re1 N7 C19 -168.9(12) . . . . ?
C3 Re1 N7 C19 86.5(5) . . . . ?
N6 Re1 N7 C19 -178.2(5) . . . . ?
N2 Re1 N7 C19 -91.8(4) . . . . ?
C1 Re1 N7 C15 179.5(4) . . . . ?
C2 Re1 N7 C15 12.9(15) . . . . ?
C3 Re1 N7 C15 -91.8(4) . . . . ?
N6 Re1 N7 C15 3.6(4) . . . . ?
N2 Re1 N7 C15 89.9(4) . . . . ?
C14 N6 C10 C11 0.3(8) . . . . ?
Re1 N6 C10 C11 -179.9(4) . . . . ?
N6 C10 C11 C12 -1.6(9) . . . . ?
C10 C11 C12 C13 1.8(9) . . . . ?
C11 C12 C13 C14 -0.8(9) . . . . ?
C10 N6 C14 C13 0.7(8) . . . . ?
Re1 N6 C14 C13 -179.1(4) . . . . ?
C10 N6 C14 C15 -177.7(5) . . . . ?
Re1 N6 C14 C15 2.5(6) . . . . ?
C12 C13 C14 N6 -0.5(9) . . . . ?
C12 C13 C14 C15 177.8(5) . . . . ?
C19 N7 C15 C16 -1.7(8) . . . . ?
Re1 N7 C15 C16 176.6(4) . . . . ?
C19 N7 C15 C14 178.1(5) . . . . ?
Re1 N7 C15 C14 -3.5(6) . . . . ?
N6 C14 C15 N7 0.7(7) . . . . ?
C13 C14 C15 N7 -177.6(5) . . . . ?
N6 C14 C15 C16 -179.4(5) . . . . ?
C13 C14 C15 C16 2.2(9) . . . . ?
N7 C15 C16 C17 0.6(8) . . . . ?
C14 C15 C16 C17 -179.3(5) . . . . ?
C15 C16 C17 C18 1.4(8) . . . . ?
C16 C17 C18 C19 -2.1(9) . . . . ?
C15 N7 C19 C18 1.0(8) . . . . ?
Re1 N7 C19 C18 -177.2(4) . . . . ?
C17 C18 C19 N7 0.9(9) . . . . ?

_diffrn_measured_fraction_theta_max 0.990
_diffrn_reflns_theta_full        27.00
_diffrn_measured_fraction_theta_full 0.990
_refine_diff_density_max         1.936
_refine_diff_density_min         -0.989
_refine_diff_density_rms         0.173
####################################################################### 
# 
# 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_RephenPTZ
_database_code_depnum_ccdc_archive 'CCDC 1422232'
_audit_update_record             
;
2015-09-03 deposited with the CCDC.
2015-10-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C22 H14 Cl2 N7 O3 Re'
_chemical_formula_weight         681.50

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   Pbca

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

_cell_length_a                   21.5431(8)
_cell_length_b                   9.3550(4)
_cell_length_c                   23.2990(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     4695.6(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9925
_cell_measurement_theta_min      2.5755
_cell_measurement_theta_max      28.9675

_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.14
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.928
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2624
_exptl_absorpt_coefficient_mu    5.444
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.3674
_exptl_absorpt_correction_T_max  0.5162
_exptl_absorpt_process_details   
; 
 Data were corrected for Lorentz polarization and absorption
 effects (empirical absorption correction SADABS).
 R(int) =  0.1373 (selected reflections only, before parameter refinement)
 R(int) =  0.0578 (selected reflections only, after parameter refinement)
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            41766
_diffrn_reflns_av_R_equivalents  0.0485
_diffrn_reflns_av_unetI/netI     0.0308
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         1.75
_diffrn_reflns_theta_max         27.10
_reflns_number_total             5164
_reflns_number_gt                4051
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2 (Bruker AXS, 2006)'
_computing_cell_refinement       'APEX2 (Bruker AXS, 2006)'
_computing_data_reduction        'SAINT (Bruker AXS, 2004)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1996)'
_computing_publication_material  'XCIF (Bruker AXS, 2001)'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0127P)²+11.3412P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5164
_refine_ls_number_parameters     316
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0408
_refine_ls_R_factor_gt           0.0239
_refine_ls_wR_factor_ref         0.0558
_refine_ls_wR_factor_gt          0.0485
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_restrained_S_all      1.080
_refine_ls_shift/su_max          0.004
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Re1 Re 0.844886(6) 0.275320(16) 0.516748(6) 0.01684(5) Uani 1 1 d . . .
C3 C 0.82241(16) 0.1478(4) 0.45520(18) 0.0239(9) Uani 1 1 d . . .
C1 C 0.84728(17) 0.4297(5) 0.46281(18) 0.0268(9) Uani 1 1 d . . .
C2 C 0.75701(17) 0.3041(4) 0.52583(15) 0.0215(8) Uani 1 1 d . . .
O3 O 0.80727(12) 0.0738(3) 0.41834(13) 0.0337(7) Uani 1 1 d . . .
O1 O 0.85016(13) 0.5222(3) 0.43007(14) 0.0400(8) Uani 1 1 d . . .
O2 O 0.70379(11) 0.3131(3) 0.52894(12) 0.0302(7) Uani 1 1 d . . .
N1 N 0.92900(13) 0.4450(3) 0.60415(13) 0.0195(7) Uani 1 1 d . . .
N2 N 0.87090(12) 0.4078(3) 0.58978(13) 0.0185(7) Uani 1 1 d . . .
N3 N 0.83122(14) 0.4446(4) 0.62982(16) 0.0314(8) Uani 1 1 d . . .
N4 N 0.86248(14) 0.5100(4) 0.67197(15) 0.0316(8) Uani 1 1 d . . .
N5 N 0.95897(15) 0.6376(3) 0.73699(13) 0.0249(7) Uani 1 1 d . . .
N6 N 0.85406(12) 0.1095(3) 0.58126(13) 0.0167(6) Uani 1 1 d . . .
N7 N 0.94353(13) 0.2263(3) 0.51678(13) 0.0173(6) Uani 1 1 d . . .
C4 C 0.92184(15) 0.5080(4) 0.65487(16) 0.0193(8) Uani 1 1 d . . .
C5 C 0.97394(16) 0.5672(4) 0.68869(16) 0.0197(8) Uani 1 1 d . . .
C6 C 1.03454(16) 0.5493(4) 0.67000(18) 0.0246(9) Uani 1 1 d . . .
H6 H 1.0433 0.4967 0.6361 0.029 Uiso 1 1 calc R . .
C9 C 1.00603(19) 0.6951(4) 0.76730(17) 0.0274(9) Uani 1 1 d . . .
H9 H 0.9965 0.7446 0.8018 0.033 Uiso 1 1 calc R . .
C8 C 1.06763(19) 0.6859(4) 0.75072(19) 0.0291(9) Uani 1 1 d . . .
H8 H 1.0993 0.7311 0.7725 0.035 Uiso 1 1 calc R . .
C7 C 1.08197(17) 0.6097(5) 0.7019(2) 0.0332(10) Uani 1 1 d . . .
H7 H 1.1240 0.5988 0.6902 0.040 Uiso 1 1 calc R . .
C10 C 0.80922(16) 0.0538(4) 0.61351(16) 0.0210(8) Uani 1 1 d . . .
H10 H 0.7678 0.0858 0.6078 0.025 Uiso 1 1 calc R . .
C11 C 0.82029(16) -0.0492(4) 0.65526(17) 0.0231(8) Uani 1 1 d . . .
H11 H 0.7867 -0.0873 0.6768 0.028 Uiso 1 1 calc R . .
C12 C 0.87969(16) -0.0958(4) 0.66537(16) 0.0212(8) Uani 1 1 d . . .
H12 H 0.8877 -0.1662 0.6938 0.025 Uiso 1 1 calc R . .
C13 C 0.92872(15) -0.0367(4) 0.63262(16) 0.0184(8) Uani 1 1 d . . .
C14 C 0.91395(15) 0.0651(4) 0.59105(15) 0.0163(7) Uani 1 1 d . . .
C15 C 0.96148(15) 0.1295(4) 0.55727(15) 0.0159(7) Uani 1 1 d . . .
C16 C 1.02430(15) 0.0936(4) 0.56722(15) 0.0167(7) Uani 1 1 d . . .
C17 C 1.06921(16) 0.1634(4) 0.53334(16) 0.0205(8) Uani 1 1 d . . .
H17 H 1.1120 0.1431 0.5387 0.025 Uiso 1 1 calc R . .
C18 C 1.05101(16) 0.2608(4) 0.49271(16) 0.0219(8) Uani 1 1 d . . .
H18 H 1.0810 0.3086 0.4698 0.026 Uiso 1 1 calc R . .
C19 C 0.98799(16) 0.2890(4) 0.48542(16) 0.0213(8) Uani 1 1 d . . .
H19 H 0.9760 0.3559 0.4568 0.026 Uiso 1 1 calc R . .
C20 C 0.99304(15) -0.0727(4) 0.64162(16) 0.0199(8) Uani 1 1 d . . .
H20 H 1.0038 -0.1418 0.6698 0.024 Uiso 1 1 calc R . .
C21 C 1.03827(16) -0.0090(4) 0.61046(16) 0.0207(8) Uani 1 1 d . . .
H21 H 1.0804 -0.0334 0.6176 0.025 Uiso 1 1 calc R . .
C101 C 0.3011(2) 0.8743(5) 0.20700(19) 0.0371(11) Uani 1 1 d . . .
H10A H 0.2859 0.9590 0.1857 0.044 Uiso 1 1 calc R . .
H10B H 0.3330 0.9067 0.2346 0.044 Uiso 1 1 calc R . .
Cl1 Cl 0.33402(6) 0.75210(13) 0.15887(6) 0.0484(3) Uani 1 1 d . . .
Cl2 Cl 0.23852(5) 0.79441(14) 0.24471(5) 0.0460(3) 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
Re1 C1 1.915(4) . ?
Re1 C2 1.924(4) . ?
Re1 C3 1.927(4) . ?
Re1 N6 2.169(3) . ?
Re1 N7 2.174(3) . ?
Re1 N2 2.179(3) . ?
C3 O3 1.150(5) . ?
C1 O1 1.155(5) . ?
C2 O2 1.152(4) . ?
N1 C4 1.329(5) . ?
N1 N2 1.342(4) . ?
N2 N3 1.311(4) . ?
N3 N4 1.339(5) . ?
N4 C4 1.340(4) . ?
N5 C5 1.343(5) . ?
N5 C9 1.348(5) . ?
N6 C10 1.330(4) . ?
N6 C14 1.374(4) . ?
N7 C19 1.340(4) . ?
N7 C15 1.363(4) . ?
C4 C5 1.479(5) . ?
C5 C6 1.386(5) . ?
C6 C7 1.384(5) . ?
C6 H6 0.9500 . ?
C9 C8 1.385(6) . ?
C9 H9 0.9500 . ?
C8 C7 1.377(6) . ?
C8 H8 0.9500 . ?
C7 H7 0.9500 . ?
C10 C11 1.390(5) . ?
C10 H10 0.9500 . ?
C11 C12 1.372(5) . ?
C11 H11 0.9500 . ?
C12 C13 1.415(5) . ?
C12 H12 0.9500 . ?
C13 C14 1.396(5) . ?
C13 C20 1.441(5) . ?
C14 C15 1.425(5) . ?
C15 C16 1.414(4) . ?
C16 C17 1.409(5) . ?
C16 C21 1.424(5) . ?
C17 C18 1.371(5) . ?
C17 H17 0.9500 . ?
C18 C19 1.393(5) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 C21 1.353(5) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C101 Cl1 1.752(4) . ?
C101 Cl2 1.774(5) . ?
C101 H10A 0.9900 . ?
C101 H10B 0.9900 . ?

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
C1 Re1 C2 89.61(16) . . ?
C1 Re1 C3 89.16(17) . . ?
C2 Re1 C3 85.48(15) . . ?
C1 Re1 N6 172.57(13) . . ?
C2 Re1 N6 96.52(13) . . ?
C3 Re1 N6 95.49(14) . . ?
C1 Re1 N7 97.64(13) . . ?
C2 Re1 N7 172.47(14) . . ?
C3 Re1 N7 96.62(13) . . ?
N6 Re1 N7 76.10(10) . . ?
C1 Re1 N2 94.39(15) . . ?
C2 Re1 N2 95.02(13) . . ?
C3 Re1 N2 176.42(14) . . ?
N6 Re1 N2 80.93(11) . . ?
N7 Re1 N2 82.44(11) . . ?
O3 C3 Re1 177.9(3) . . ?
O1 C1 Re1 178.4(3) . . ?
O2 C2 Re1 175.3(3) . . ?
C4 N1 N2 103.2(3) . . ?
N3 N2 N1 111.3(3) . . ?
N3 N2 Re1 122.5(2) . . ?
N1 N2 Re1 125.6(2) . . ?
N2 N3 N4 108.3(3) . . ?
N3 N4 C4 104.8(3) . . ?
C5 N5 C9 117.0(3) . . ?
C10 N6 C14 118.0(3) . . ?
C10 N6 Re1 127.3(2) . . ?
C14 N6 Re1 114.6(2) . . ?
C19 N7 C15 117.7(3) . . ?
C19 N7 Re1 127.3(2) . . ?
C15 N7 Re1 114.7(2) . . ?
N1 C4 N4 112.4(3) . . ?
N1 C4 C5 123.5(3) . . ?
N4 C4 C5 124.1(3) . . ?
N5 C5 C6 123.3(3) . . ?
N5 C5 C4 116.6(3) . . ?
C6 C5 C4 120.1(3) . . ?
C7 C6 C5 118.5(4) . . ?
C7 C6 H6 120.8 . . ?
C5 C6 H6 120.8 . . ?
N5 C9 C8 123.3(4) . . ?
N5 C9 H9 118.3 . . ?
C8 C9 H9 118.3 . . ?
C7 C8 C9 118.5(4) . . ?
C7 C8 H8 120.7 . . ?
C9 C8 H8 120.7 . . ?
C8 C7 C6 119.3(4) . . ?
C8 C7 H7 120.4 . . ?
C6 C7 H7 120.4 . . ?
N6 C10 C11 122.8(3) . . ?
N6 C10 H10 118.6 . . ?
C11 C10 H10 118.6 . . ?
C12 C11 C10 120.0(3) . . ?
C12 C11 H11 120.0 . . ?
C10 C11 H11 120.0 . . ?
C11 C12 C13 118.6(3) . . ?
C11 C12 H12 120.7 . . ?
C13 C12 H12 120.7 . . ?
C14 C13 C12 118.1(3) . . ?
C14 C13 C20 118.7(3) . . ?
C12 C13 C20 123.2(3) . . ?
N6 C14 C13 122.4(3) . . ?
N6 C14 C15 117.1(3) . . ?
C13 C14 C15 120.5(3) . . ?
N7 C15 C16 122.9(3) . . ?
N7 C15 C14 117.3(3) . . ?
C16 C15 C14 119.8(3) . . ?
C17 C16 C15 117.1(3) . . ?
C17 C16 C21 124.3(3) . . ?
C15 C16 C21 118.6(3) . . ?
C18 C17 C16 119.9(3) . . ?
C18 C17 H17 120.1 . . ?
C16 C17 H17 120.1 . . ?
C17 C18 C19 119.2(3) . . ?
C17 C18 H18 120.4 . . ?
C19 C18 H18 120.4 . . ?
N7 C19 C18 123.2(3) . . ?
N7 C19 H19 118.4 . . ?
C18 C19 H19 118.4 . . ?
C21 C20 C13 120.8(3) . . ?
C21 C20 H20 119.6 . . ?
C13 C20 H20 119.6 . . ?
C20 C21 C16 121.6(3) . . ?
C20 C21 H21 119.2 . . ?
C16 C21 H21 119.2 . . ?
Cl1 C101 Cl2 110.5(2) . . ?
Cl1 C101 H10A 109.6 . . ?
Cl2 C101 H10A 109.6 . . ?
Cl1 C101 H10B 109.6 . . ?
Cl2 C101 H10B 109.6 . . ?
H10A C101 H10B 108.1 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 Re1 C3 O3 -68(10) . . . . ?
C2 Re1 C3 O3 22(10) . . . . ?
N6 Re1 C3 O3 118(10) . . . . ?
N7 Re1 C3 O3 -165(10) . . . . ?
N2 Re1 C3 O3 120(10) . . . . ?
C2 Re1 C1 O1 -177(100) . . . . ?
C3 Re1 C1 O1 -91(14) . . . . ?
N6 Re1 C1 O1 37(15) . . . . ?
N7 Re1 C1 O1 5(14) . . . . ?
N2 Re1 C1 O1 88(14) . . . . ?
C1 Re1 C2 O2 104(4) . . . . ?
C3 Re1 C2 O2 15(4) . . . . ?
N6 Re1 C2 O2 -80(4) . . . . ?
N7 Re1 C2 O2 -92(4) . . . . ?
N2 Re1 C2 O2 -162(4) . . . . ?
C4 N1 N2 N3 -0.8(4) . . . . ?
C4 N1 N2 Re1 -171.9(2) . . . . ?
C1 Re1 N2 N3 107.0(3) . . . . ?
C2 Re1 N2 N3 17.0(3) . . . . ?
C3 Re1 N2 N3 -81(2) . . . . ?
N6 Re1 N2 N3 -78.8(3) . . . . ?
N7 Re1 N2 N3 -155.9(3) . . . . ?
C1 Re1 N2 N1 -82.8(3) . . . . ?
C2 Re1 N2 N1 -172.8(3) . . . . ?
C3 Re1 N2 N1 89(2) . . . . ?
N6 Re1 N2 N1 91.4(3) . . . . ?
N7 Re1 N2 N1 14.3(3) . . . . ?
N1 N2 N3 N4 0.9(4) . . . . ?
Re1 N2 N3 N4 172.4(3) . . . . ?
N2 N3 N4 C4 -0.7(4) . . . . ?
C1 Re1 N6 C10 146.0(11) . . . . ?
C2 Re1 N6 C10 0.6(3) . . . . ?
C3 Re1 N6 C10 -85.5(3) . . . . ?
N7 Re1 N6 C10 179.0(3) . . . . ?
N2 Re1 N6 C10 94.7(3) . . . . ?
C1 Re1 N6 C14 -30.1(12) . . . . ?
C2 Re1 N6 C14 -175.5(3) . . . . ?
C3 Re1 N6 C14 98.4(3) . . . . ?
N7 Re1 N6 C14 3.0(2) . . . . ?
N2 Re1 N6 C14 -81.4(2) . . . . ?
C1 Re1 N7 C19 -1.8(3) . . . . ?
C2 Re1 N7 C19 -166.0(9) . . . . ?
C3 Re1 N7 C19 88.2(3) . . . . ?
N6 Re1 N7 C19 -177.8(3) . . . . ?
N2 Re1 N7 C19 -95.3(3) . . . . ?
C1 Re1 N7 C15 171.9(3) . . . . ?
C2 Re1 N7 C15 7.7(11) . . . . ?
C3 Re1 N7 C15 -98.1(3) . . . . ?
N6 Re1 N7 C15 -4.0(2) . . . . ?
N2 Re1 N7 C15 78.4(2) . . . . ?
N2 N1 C4 N4 0.3(4) . . . . ?
N2 N1 C4 C5 179.6(3) . . . . ?
N3 N4 C4 N1 0.2(5) . . . . ?
N3 N4 C4 C5 -179.1(3) . . . . ?
C9 N5 C5 C6 1.4(5) . . . . ?
C9 N5 C5 C4 -178.3(3) . . . . ?
N1 C4 C5 N5 174.9(3) . . . . ?
N4 C4 C5 N5 -5.9(6) . . . . ?
N1 C4 C5 C6 -4.9(6) . . . . ?
N4 C4 C5 C6 174.3(4) . . . . ?
N5 C5 C6 C7 -1.6(6) . . . . ?
C4 C5 C6 C7 178.2(4) . . . . ?
C5 N5 C9 C8 0.6(6) . . . . ?
N5 C9 C8 C7 -2.4(6) . . . . ?
C9 C8 C7 C6 2.2(6) . . . . ?
C5 C6 C7 C8 -0.3(6) . . . . ?
C14 N6 C10 C11 -1.7(5) . . . . ?
Re1 N6 C10 C11 -177.7(3) . . . . ?
N6 C10 C11 C12 1.2(6) . . . . ?
C10 C11 C12 C13 0.1(6) . . . . ?
C11 C12 C13 C14 -0.8(5) . . . . ?
C11 C12 C13 C20 176.8(4) . . . . ?
C10 N6 C14 C13 1.0(5) . . . . ?
Re1 N6 C14 C13 177.5(3) . . . . ?
C10 N6 C14 C15 -178.0(3) . . . . ?
Re1 N6 C14 C15 -1.6(4) . . . . ?
C12 C13 C14 N6 0.2(5) . . . . ?
C20 C13 C14 N6 -177.5(3) . . . . ?
C12 C13 C14 C15 179.2(3) . . . . ?
C20 C13 C14 C15 1.5(5) . . . . ?
C19 N7 C15 C16 0.0(5) . . . . ?
Re1 N7 C15 C16 -174.3(3) . . . . ?
C19 N7 C15 C14 179.0(3) . . . . ?
Re1 N7 C15 C14 4.6(4) . . . . ?
N6 C14 C15 N7 -2.1(5) . . . . ?
C13 C14 C15 N7 178.9(3) . . . . ?
N6 C14 C15 C16 176.9(3) . . . . ?
C13 C14 C15 C16 -2.1(5) . . . . ?
N7 C15 C16 C17 0.4(5) . . . . ?
C14 C15 C16 C17 -178.5(3) . . . . ?
N7 C15 C16 C21 -179.9(3) . . . . ?
C14 C15 C16 C21 1.2(5) . . . . ?
C15 C16 C17 C18 -0.3(5) . . . . ?
C21 C16 C17 C18 -180.0(4) . . . . ?
C16 C17 C18 C19 -0.2(6) . . . . ?
C15 N7 C19 C18 -0.6(5) . . . . ?
Re1 N7 C19 C18 173.0(3) . . . . ?
C17 C18 C19 N7 0.7(6) . . . . ?
C14 C13 C20 C21 0.0(6) . . . . ?
C12 C13 C20 C21 -177.5(4) . . . . ?
C13 C20 C21 C16 -1.0(6) . . . . ?
C17 C16 C21 C20 -179.9(4) . . . . ?
C15 C16 C21 C20 0.4(5) . . . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        27.10
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         1.695
_refine_diff_density_min         -0.945
_refine_diff_density_rms         0.126
####################################################################### 
# 
# 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_RephenQTZ
_database_code_depnum_ccdc_archive 'CCDC 1422233'
_audit_update_record             
;
2015-09-03 deposited with the CCDC.
2015-10-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C25.50 H15 Cl N7 O3 Re'
_chemical_formula_weight         689.10

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   P2(1)2(1)2(1)

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

_cell_length_a                   9.9769(7)
_cell_length_b                   21.4246(15)
_cell_length_c                   22.3643(14)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     4780.4(6)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9912
_cell_measurement_theta_min      2.235
_cell_measurement_theta_max      28.834

_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.915
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2664
_exptl_absorpt_coefficient_mu    5.241
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  0.4359
_exptl_absorpt_correction_T_max  0.5720
_exptl_absorpt_process_details   
; 
 Data were corrected for Lorentz polarization and absorption
 effects (empirical absorption correction SADABS).
 R(int) =  0.1282 (selected reflections only, before parameter refinement)
 R(int) =  0.0816 (selected reflections only, after parameter refinement)
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            61366
_diffrn_reflns_av_R_equivalents  0.0735
_diffrn_reflns_av_unetI/netI     0.0580
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         1.32
_diffrn_reflns_theta_max         27.00
_reflns_number_total             10436
_reflns_number_gt                9026
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2 (Bruker AXS, 2006)'
_computing_cell_refinement       'APEX2 (Bruker AXS, 2006)'
_computing_data_reduction        'SAINT (Bruker AXS, 2004)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1996)'
_computing_publication_material  'XCIF (Bruker AXS, 2001)'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. The following restraints
 were applied (given as SHELXL lines): 
 isor .02 c31 c2
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0108P)²+0.1626P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.008(5)
_refine_ls_number_reflns         10436
_refine_ls_number_parameters     676
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0420
_refine_ls_R_factor_gt           0.0301
_refine_ls_wR_factor_ref         0.0574
_refine_ls_wR_factor_gt          0.0532
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      1.023
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Re1 Re 0.21052(2) 0.511327(9) 0.924062(8) 0.01505(5) Uani 1 1 d . . .
C3 C 0.3078(5) 0.4343(3) 0.9134(2) 0.0194(12) Uani 1 1 d . . .
C2 C 0.0432(6) 0.4676(3) 0.9170(2) 0.0224(13) Uani 1 1 d U . .
C1 C 0.2159(6) 0.5235(2) 0.8391(2) 0.0204(11) Uani 1 1 d . . .
O3 O 0.3665(4) 0.38818(18) 0.90661(16) 0.0240(9) Uani 1 1 d . . .
O2 O -0.0611(4) 0.44299(18) 0.91506(17) 0.0263(10) Uani 1 1 d . . .
O1 O 0.2252(4) 0.53028(18) 0.78781(14) 0.0295(10) Uani 1 1 d . . .
N6 N 0.2229(5) 0.50649(19) 1.02137(16) 0.0157(9) Uani 1 1 d . . .
N7 N 0.3816(4) 0.5688(2) 0.94607(17) 0.0146(10) Uani 1 1 d . . .
N1 N 0.0647(5) 0.6371(2) 0.89333(18) 0.0157(10) Uani 1 1 d . . .
N2 N 0.1068(5) 0.5989(2) 0.93744(18) 0.0181(11) Uani 1 1 d . . .
N3 N 0.0576(5) 0.6165(2) 0.99002(19) 0.0212(11) Uani 1 1 d . . .
N4 N -0.0190(5) 0.6667(2) 0.98185(19) 0.0195(11) Uani 1 1 d . . .
N5 N -0.0964(5) 0.7276(2) 0.83439(18) 0.0195(11) Uani 1 1 d . . .
C14 C 0.1455(6) 0.4732(2) 1.0577(2) 0.0193(12) Uani 1 1 d . . .
H14 H 0.0791 0.4469 1.0407 0.023 Uiso 1 1 calc R . .
C15 C 0.1577(6) 0.4755(3) 1.1199(2) 0.0227(13) Uani 1 1 d . . .
H15 H 0.1005 0.4510 1.1444 0.027 Uiso 1 1 calc R . .
C16 C 0.2534(5) 0.5137(3) 1.1454(2) 0.0223(14) Uani 1 1 d . . .
H16 H 0.2617 0.5163 1.1876 0.027 Uiso 1 1 calc R . .
C17 C 0.3387(5) 0.5487(2) 1.1078(2) 0.0173(12) Uani 1 1 d . . .
C18 C 0.3192(5) 0.5435(2) 1.0459(2) 0.0145(12) Uani 1 1 d . . .
C19 C 0.4031(5) 0.5778(2) 1.0061(2) 0.0128(11) Uani 1 1 d . . .
C20 C 0.5046(6) 0.6171(3) 1.0282(2) 0.0176(13) Uani 1 1 d . . .
C21 C 0.5820(6) 0.6504(3) 0.9864(2) 0.0221(14) Uani 1 1 d . . .
H21 H 0.6507 0.6779 0.9996 0.027 Uiso 1 1 calc R . .
C22 C 0.5573(6) 0.6429(2) 0.9266(2) 0.0198(13) Uani 1 1 d . . .
H22 H 0.6077 0.6658 0.8980 0.024 Uiso 1 1 calc R . .
C23 C 0.4576(5) 0.6016(3) 0.9080(2) 0.0181(13) Uani 1 1 d . . .
H23 H 0.4430 0.5964 0.8663 0.022 Uiso 1 1 calc R . .
C24 C 0.5199(6) 0.6216(3) 1.0918(2) 0.0209(13) Uani 1 1 d . . .
H24 H 0.5873 0.6482 1.1077 0.025 Uiso 1 1 calc R . .
C25 C 0.4423(6) 0.5895(3) 1.1293(2) 0.0211(14) Uani 1 1 d . . .
H25 H 0.4557 0.5938 1.1711 0.025 Uiso 1 1 calc R . .
C4 C -0.0124(5) 0.6781(2) 0.9222(2) 0.0155(11) Uani 1 1 d . . .
C5 C -0.1001(5) 0.7245(2) 0.8939(2) 0.0155(12) Uani 1 1 d . . .
C6 C -0.1897(5) 0.7599(2) 0.9292(2) 0.0178(12) Uani 1 1 d . . .
H6 H -0.1854 0.7578 0.9715 0.021 Uiso 1 1 calc R . .
C7 C -0.2827(7) 0.7971(2) 0.9019(2) 0.0215(12) Uani 1 1 d . . .
H7 H -0.3449 0.8203 0.9251 0.026 Uiso 1 1 calc R . .
C8 C -0.2852(7) 0.8006(2) 0.8389(2) 0.0214(12) Uani 1 1 d . . .
C9 C -0.3789(6) 0.8375(3) 0.8073(3) 0.0260(14) Uani 1 1 d . . .
H9 H -0.4442 0.8609 0.8286 0.031 Uiso 1 1 calc R . .
C10 C -0.3759(6) 0.8396(3) 0.7466(3) 0.0281(14) Uani 1 1 d . . .
H10 H -0.4389 0.8647 0.7256 0.034 Uiso 1 1 calc R . .
C11 C -0.2805(7) 0.8051(3) 0.7147(2) 0.0325(15) Uani 1 1 d . . .
H11 H -0.2802 0.8068 0.6722 0.039 Uiso 1 1 calc R . .
C12 C -0.1878(6) 0.7689(3) 0.7435(2) 0.0261(14) Uani 1 1 d . . .
H12 H -0.1234 0.7459 0.7213 0.031 Uiso 1 1 calc R . .
C13 C -0.1884(6) 0.7658(3) 0.8068(2) 0.0209(14) Uani 1 1 d . . .
Re2 Re 0.71646(2) 0.469746(9) 0.256457(8) 0.01620(5) Uani 1 1 d . . .
C31 C 0.5947(6) 0.5370(3) 0.2734(2) 0.0234(14) Uani 1 1 d U . .
C32 C 0.8604(7) 0.5174(3) 0.2905(2) 0.0281(15) Uani 1 1 d . . .
C33 C 0.6950(6) 0.4412(2) 0.3375(2) 0.0180(12) Uani 1 1 d . . .
O31 O 0.5204(5) 0.5778(2) 0.28222(17) 0.0336(12) Uani 1 1 d . . .
O32 O 0.9464(5) 0.5444(2) 0.3132(2) 0.0491(15) Uani 1 1 d . . .
O33 O 0.6907(4) 0.42801(17) 0.38709(15) 0.0255(10) Uani 1 1 d . . .
N11 N 0.5655(4) 0.4144(2) 0.20997(18) 0.0136(10) Uani 1 1 d . . .
N12 N 0.7404(4) 0.4960(2) 0.16278(17) 0.0168(10) Uani 1 1 d . . .
N13 N 0.8766(5) 0.3746(2) 0.17744(18) 0.0182(11) Uani 1 1 d . . .
N14 N 0.8524(5) 0.3942(2) 0.23356(18) 0.0194(11) Uani 1 1 d . . .
N15 N 0.9300(5) 0.3653(2) 0.27241(19) 0.0256(12) Uani 1 1 d . . .
N16 N 1.0060(5) 0.3248(2) 0.2419(2) 0.0277(12) Uani 1 1 d . . .
N17 N 1.0188(5) 0.3206(2) 0.0805(2) 0.0217(11) Uani 1 1 d . . .
C34 C 0.4776(5) 0.3748(3) 0.2331(2) 0.0170(12) Uani 1 1 d . . .
H34 H 0.4773 0.3691 0.2752 0.020 Uiso 1 1 calc R . .
C35 C 0.3847(6) 0.3408(3) 0.1988(2) 0.0234(14) Uani 1 1 d . . .
H35 H 0.3229 0.3134 0.2177 0.028 Uiso 1 1 calc R . .
C36 C 0.3844(6) 0.3477(3) 0.1376(2) 0.0238(14) Uani 1 1 d . . .
H36 H 0.3233 0.3250 0.1134 0.029 Uiso 1 1 calc R . .
C37 C 0.4768(6) 0.3894(3) 0.1119(2) 0.0196(13) Uani 1 1 d . . .
C38 C 0.5637(6) 0.4213(3) 0.1482(2) 0.0153(12) Uani 1 1 d . . .
C39 C 0.6590(5) 0.4648(3) 0.1239(2) 0.0177(12) Uani 1 1 d . . .
C40 C 0.6650(5) 0.4738(3) 0.0616(2) 0.0185(12) Uani 1 1 d . . .
C41 C 0.7617(5) 0.5162(3) 0.0401(2) 0.0230(14) Uani 1 1 d . . .
H41 H 0.7711 0.5229 -0.0017 0.028 Uiso 1 1 calc R . .
C42 C 0.8414(6) 0.5474(3) 0.0792(2) 0.0266(14) Uani 1 1 d . . .
H42 H 0.9061 0.5764 0.0651 0.032 Uiso 1 1 calc R . .
C43 C 0.8271(5) 0.5363(3) 0.1408(2) 0.0181(12) Uani 1 1 d . . .
H43 H 0.8823 0.5589 0.1678 0.022 Uiso 1 1 calc R . .
C44 C 0.4833(6) 0.3994(3) 0.0478(2) 0.0221(14) Uani 1 1 d . . .
H44 H 0.4234 0.3776 0.0222 0.027 Uiso 1 1 calc R . .
C45 C 0.5743(6) 0.4397(3) 0.0240(2) 0.0234(14) Uani 1 1 d . . .
H45 H 0.5778 0.4453 -0.0181 0.028 Uiso 1 1 calc R . .
C46 C 0.9719(6) 0.3319(3) 0.1842(2) 0.0188(13) Uani 1 1 d . . .
C47 C 1.0350(6) 0.2967(3) 0.1349(2) 0.0206(13) Uani 1 1 d . . .
C48 C 1.1059(6) 0.2419(3) 0.1465(3) 0.0246(14) Uani 1 1 d . . .
H48 H 1.1111 0.2262 0.1862 0.029 Uiso 1 1 calc R . .
C49 C 1.1678(6) 0.2108(3) 0.1011(3) 0.0281(15) Uani 1 1 d . . .
H49 H 1.2193 0.1744 0.1090 0.034 Uiso 1 1 calc R . .
C50 C 1.1541(6) 0.2337(3) 0.0417(2) 0.0246(14) Uani 1 1 d . . .
C51 C 1.2138(7) 0.2053(3) -0.0090(3) 0.0313(14) Uani 1 1 d . . .
H51 H 1.2704 0.1700 -0.0040 0.038 Uiso 1 1 calc R . .
C52 C 1.1905(7) 0.2284(3) -0.0649(3) 0.0366(17) Uani 1 1 d . . .
H52 H 1.2296 0.2085 -0.0987 0.044 Uiso 1 1 calc R . .
C53 C 1.1094(7) 0.2813(3) -0.0731(3) 0.0348(16) Uani 1 1 d . . .
H53 H 1.0922 0.2964 -0.1123 0.042 Uiso 1 1 calc R . .
C54 C 1.0545(7) 0.3114(3) -0.0244(2) 0.0276(15) Uani 1 1 d . . .
H54 H 1.0016 0.3478 -0.0301 0.033 Uiso 1 1 calc R . .
C55 C 1.0770(6) 0.2882(3) 0.0337(2) 0.0229(14) Uani 1 1 d . . .
C101 C 0.7305(7) 0.2503(3) 0.6718(2) 0.0235(13) Uani 1 1 d . . .
H10A H 0.6618 0.2263 0.6939 0.028 Uiso 1 1 calc R . .
H10B H 0.8079 0.2224 0.6644 0.028 Uiso 1 1 calc R . .
Cl1 Cl 0.66304(15) 0.27543(7) 0.60222(6) 0.0281(4) Uani 1 1 d . . .
Cl2 Cl 0.78301(19) 0.31495(7) 0.71571(5) 0.0303(3) 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
Re1 C1 1.919(5) . ?
Re1 C2 1.921(6) . ?
Re1 C3 1.929(6) . ?
Re1 N7 2.161(5) . ?
Re1 N2 2.163(5) . ?
Re1 N6 2.182(4) . ?
C3 O3 1.159(6) . ?
C2 O2 1.168(6) . ?
C1 O1 1.160(5) . ?
N6 C14 1.329(6) . ?
N6 C18 1.361(6) . ?
N7 C23 1.340(6) . ?
N7 C19 1.374(6) . ?
N1 C4 1.333(6) . ?
N1 N2 1.350(5) . ?
N2 N3 1.329(6) . ?
N3 N4 1.331(6) . ?
N4 C4 1.358(6) . ?
N5 C5 1.332(6) . ?
N5 C13 1.376(7) . ?
C14 C15 1.396(7) . ?
C14 H14 0.9500 . ?
C15 C16 1.381(7) . ?
C15 H15 0.9500 . ?
C16 C17 1.411(7) . ?
C16 H16 0.9500 . ?
C17 C18 1.404(6) . ?
C17 C25 1.437(8) . ?
C18 C19 1.425(7) . ?
C19 C20 1.406(7) . ?
C20 C21 1.406(8) . ?
C20 C24 1.434(7) . ?
C21 C22 1.370(7) . ?
C21 H21 0.9500 . ?
C22 C23 1.396(7) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C24 C25 1.332(8) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C4 C5 1.468(7) . ?
C5 C6 1.413(7) . ?
C6 C7 1.367(7) . ?
C6 H6 0.9500 . ?
C7 C8 1.412(6) . ?
C7 H7 0.9500 . ?
C8 C9 1.413(8) . ?
C8 C13 1.415(8) . ?
C9 C10 1.360(8) . ?
C9 H9 0.9500 . ?
C10 C11 1.401(8) . ?
C10 H10 0.9500 . ?
C11 C12 1.369(8) . ?
C11 H11 0.9500 . ?
C12 C13 1.416(7) . ?
C12 H12 0.9500 . ?
Re2 C32 1.919(7) . ?
Re2 C31 1.923(7) . ?
Re2 C33 1.926(5) . ?
Re2 N14 2.172(5) . ?
Re2 N11 2.180(4) . ?
Re2 N12 2.182(4) . ?
C31 O31 1.163(7) . ?
C32 O32 1.152(7) . ?
C33 O33 1.144(5) . ?
N11 C34 1.325(7) . ?
N11 C38 1.390(6) . ?
N12 C43 1.317(6) . ?
N12 C39 1.364(6) . ?
N13 C46 1.328(7) . ?
N13 N14 1.345(6) . ?
N14 N15 1.319(6) . ?
N15 N16 1.339(6) . ?
N16 C46 1.344(7) . ?
N17 C47 1.331(7) . ?
N17 C55 1.382(7) . ?
C34 C35 1.406(7) . ?
C34 H34 0.9500 . ?
C35 C36 1.376(7) . ?
C35 H35 0.9500 . ?
C36 C37 1.407(8) . ?
C36 H36 0.9500 . ?
C37 C38 1.371(7) . ?
C37 C44 1.451(7) . ?
C38 C39 1.437(7) . ?
C39 C40 1.409(7) . ?
C40 C41 1.408(7) . ?
C40 C45 1.436(8) . ?
C41 C42 1.358(7) . ?
C41 H41 0.9500 . ?
C42 C43 1.406(7) . ?
C42 H42 0.9500 . ?
C43 H43 0.9500 . ?
C44 C45 1.360(8) . ?
C44 H44 0.9500 . ?
C45 H45 0.9500 . ?
C46 C47 1.476(8) . ?
C47 C48 1.396(8) . ?
C48 C49 1.362(8) . ?
C48 H48 0.9500 . ?
C49 C50 1.424(8) . ?
C49 H49 0.9500 . ?
C50 C55 1.410(8) . ?
C50 C51 1.418(7) . ?
C51 C52 1.364(8) . ?
C51 H51 0.9500 . ?
C52 C53 1.405(8) . ?
C52 H52 0.9500 . ?
C53 C54 1.378(8) . ?
C53 H53 0.9500 . ?
C54 C55 1.409(8) . ?
C54 H54 0.9500 . ?
C101 Cl2 1.777(5) . ?
C101 Cl1 1.778(5) . ?
C101 H10A 0.9900 . ?
C101 H10B 0.9900 . ?

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
C1 Re1 C2 90.5(2) . . ?
C1 Re1 C3 88.9(2) . . ?
C2 Re1 C3 90.6(2) . . ?
C1 Re1 N7 97.2(2) . . ?
C2 Re1 N7 169.40(19) . . ?
C3 Re1 N7 96.8(2) . . ?
C1 Re1 N2 91.85(19) . . ?
C2 Re1 N2 91.1(2) . . ?
C3 Re1 N2 178.2(2) . . ?
N7 Re1 N2 81.52(17) . . ?
C1 Re1 N6 173.0(2) . . ?
C2 Re1 N6 96.20(19) . . ?
C3 Re1 N6 93.09(17) . . ?
N7 Re1 N6 75.83(16) . . ?
N2 Re1 N6 86.00(15) . . ?
O3 C3 Re1 179.5(5) . . ?
O2 C2 Re1 176.4(5) . . ?
O1 C1 Re1 176.9(5) . . ?
C14 N6 C18 118.5(4) . . ?
C14 N6 Re1 127.1(4) . . ?
C18 N6 Re1 114.4(3) . . ?
C23 N7 C19 117.4(5) . . ?
C23 N7 Re1 126.9(3) . . ?
C19 N7 Re1 115.2(3) . . ?
C4 N1 N2 103.0(4) . . ?
N3 N2 N1 111.0(4) . . ?
N3 N2 Re1 123.1(3) . . ?
N1 N2 Re1 125.1(3) . . ?
N2 N3 N4 108.7(4) . . ?
N3 N4 C4 104.6(4) . . ?
C5 N5 C13 117.3(5) . . ?
N6 C14 C15 122.7(6) . . ?
N6 C14 H14 118.7 . . ?
C15 C14 H14 118.7 . . ?
C16 C15 C14 119.5(5) . . ?
C16 C15 H15 120.3 . . ?
C14 C15 H15 120.3 . . ?
C15 C16 C17 119.1(5) . . ?
C15 C16 H16 120.5 . . ?
C17 C16 H16 120.5 . . ?
C18 C17 C16 117.5(5) . . ?
C18 C17 C25 118.5(5) . . ?
C16 C17 C25 124.0(5) . . ?
N6 C18 C17 122.8(5) . . ?
N6 C18 C19 117.7(4) . . ?
C17 C18 C19 119.6(5) . . ?
N7 C19 C20 122.6(5) . . ?
N7 C19 C18 116.4(5) . . ?
C20 C19 C18 120.9(4) . . ?
C21 C20 C19 117.8(5) . . ?
C21 C20 C24 124.5(5) . . ?
C19 C20 C24 117.7(5) . . ?
C22 C21 C20 119.4(6) . . ?
C22 C21 H21 120.3 . . ?
C20 C21 H21 120.3 . . ?
C21 C22 C23 119.6(5) . . ?
C21 C22 H22 120.2 . . ?
C23 C22 H22 120.2 . . ?
N7 C23 C22 123.1(5) . . ?
N7 C23 H23 118.5 . . ?
C22 C23 H23 118.5 . . ?
C25 C24 C20 121.8(6) . . ?
C25 C24 H24 119.1 . . ?
C20 C24 H24 119.1 . . ?
C24 C25 C17 121.5(5) . . ?
C24 C25 H25 119.3 . . ?
C17 C25 H25 119.3 . . ?
N1 C4 N4 112.7(5) . . ?
N1 C4 C5 125.5(5) . . ?
N4 C4 C5 121.1(5) . . ?
N5 C5 C6 123.3(5) . . ?
N5 C5 C4 116.6(5) . . ?
C6 C5 C4 119.9(5) . . ?
C7 C6 C5 119.6(5) . . ?
C7 C6 H6 120.2 . . ?
C5 C6 H6 120.2 . . ?
C6 C7 C8 119.2(5) . . ?
C6 C7 H7 120.4 . . ?
C8 C7 H7 120.4 . . ?
C7 C8 C9 122.7(6) . . ?
C7 C8 C13 117.8(5) . . ?
C9 C8 C13 119.5(5) . . ?
C10 C9 C8 120.2(6) . . ?
C10 C9 H9 119.9 . . ?
C8 C9 H9 119.9 . . ?
C9 C10 C11 120.4(6) . . ?
C9 C10 H10 119.8 . . ?
C11 C10 H10 119.8 . . ?
C12 C11 C10 121.2(5) . . ?
C12 C11 H11 119.4 . . ?
C10 C11 H11 119.4 . . ?
C11 C12 C13 119.6(5) . . ?
C11 C12 H12 120.2 . . ?
C13 C12 H12 120.2 . . ?
N5 C13 C8 122.8(4) . . ?
N5 C13 C12 118.2(5) . . ?
C8 C13 C12 119.0(5) . . ?
C32 Re2 C31 89.8(3) . . ?
C32 Re2 C33 83.1(2) . . ?
C31 Re2 C33 89.0(2) . . ?
C32 Re2 N14 91.3(2) . . ?
C31 Re2 N14 177.73(19) . . ?
C33 Re2 N14 93.1(2) . . ?
C32 Re2 N11 174.3(2) . . ?
C31 Re2 N11 93.7(2) . . ?
C33 Re2 N11 101.49(19) . . ?
N14 Re2 N11 85.06(16) . . ?
C32 Re2 N12 99.3(2) . . ?
C31 Re2 N12 93.74(18) . . ?
C33 Re2 N12 176.38(19) . . ?
N14 Re2 N12 84.11(16) . . ?
N11 Re2 N12 75.99(16) . . ?
O31 C31 Re2 178.4(5) . . ?
O32 C32 Re2 176.9(5) . . ?
O33 C33 Re2 173.9(5) . . ?
C34 N11 C38 116.6(4) . . ?
C34 N11 Re2 128.2(3) . . ?
C38 N11 Re2 115.2(3) . . ?
C43 N12 C39 118.3(4) . . ?
C43 N12 Re2 126.8(3) . . ?
C39 N12 Re2 114.8(3) . . ?
C46 N13 N14 103.7(4) . . ?
N15 N14 N13 111.2(4) . . ?
N15 N14 Re2 124.2(3) . . ?
N13 N14 Re2 124.4(3) . . ?
N14 N15 N16 107.6(4) . . ?
N15 N16 C46 105.8(5) . . ?
C47 N17 C55 116.7(5) . . ?
N11 C34 C35 123.7(5) . . ?
N11 C34 H34 118.2 . . ?
C35 C34 H34 118.2 . . ?
C36 C35 C34 119.2(5) . . ?
C36 C35 H35 120.4 . . ?
C34 C35 H35 120.4 . . ?
C35 C36 C37 118.3(5) . . ?
C35 C36 H36 120.9 . . ?
C37 C36 H36 120.9 . . ?
C38 C37 C36 119.3(5) . . ?
C38 C37 C44 118.9(6) . . ?
C36 C37 C44 121.9(6) . . ?
C37 C38 N11 123.0(5) . . ?
C37 C38 C39 121.2(5) . . ?
N11 C38 C39 115.8(5) . . ?
N12 C39 C40 122.5(5) . . ?
N12 C39 C38 118.1(4) . . ?
C40 C39 C38 119.4(5) . . ?
C41 C40 C39 117.1(5) . . ?
C41 C40 C45 124.1(5) . . ?
C39 C40 C45 118.8(5) . . ?
C42 C41 C40 119.9(5) . . ?
C42 C41 H41 120.0 . . ?
C40 C41 H41 120.0 . . ?
C41 C42 C43 119.2(5) . . ?
C41 C42 H42 120.4 . . ?
C43 C42 H42 120.4 . . ?
N12 C43 C42 122.9(5) . . ?
N12 C43 H43 118.5 . . ?
C42 C43 H43 118.5 . . ?
C45 C44 C37 120.6(6) . . ?
C45 C44 H44 119.7 . . ?
C37 C44 H44 119.7 . . ?
C44 C45 C40 121.0(5) . . ?
C44 C45 H45 119.5 . . ?
C40 C45 H45 119.5 . . ?
N13 C46 N16 111.6(5) . . ?
N13 C46 C47 124.9(5) . . ?
N16 C46 C47 123.5(5) . . ?
N17 C47 C48 123.7(5) . . ?
N17 C47 C46 115.8(5) . . ?
C48 C47 C46 120.5(5) . . ?
C49 C48 C47 120.1(6) . . ?
C49 C48 H48 119.9 . . ?
C47 C48 H48 119.9 . . ?
C48 C49 C50 119.0(6) . . ?
C48 C49 H49 120.5 . . ?
C50 C49 H49 120.5 . . ?
C55 C50 C51 118.9(5) . . ?
C55 C50 C49 117.1(5) . . ?
C51 C50 C49 124.0(6) . . ?
C52 C51 C50 120.4(6) . . ?
C52 C51 H51 119.8 . . ?
C50 C51 H51 119.8 . . ?
C51 C52 C53 120.6(6) . . ?
C51 C52 H52 119.7 . . ?
C53 C52 H52 119.7 . . ?
C54 C53 C52 120.3(6) . . ?
C54 C53 H53 119.9 . . ?
C52 C53 H53 119.9 . . ?
C53 C54 C55 120.0(6) . . ?
C53 C54 H54 120.0 . . ?
C55 C54 H54 120.0 . . ?
N17 C55 C54 117.0(6) . . ?
N17 C55 C50 123.3(5) . . ?
C54 C55 C50 119.6(5) . . ?
Cl2 C101 Cl1 111.1(3) . . ?
Cl2 C101 H10A 109.4 . . ?
Cl1 C101 H10A 109.4 . . ?
Cl2 C101 H10B 109.4 . . ?
Cl1 C101 H10B 109.4 . . ?
H10A C101 H10B 108.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 Re1 C3 O3 17(71) . . . . ?
C2 Re1 C3 O3 108(71) . . . . ?
N7 Re1 C3 O3 -80(71) . . . . ?
N2 Re1 C3 O3 -97(72) . . . . ?
N6 Re1 C3 O3 -156(100) . . . . ?
C1 Re1 C2 O2 -130(8) . . . . ?
C3 Re1 C2 O2 141(8) . . . . ?
N7 Re1 C2 O2 7(8) . . . . ?
N2 Re1 C2 O2 -38(8) . . . . ?
N6 Re1 C2 O2 48(8) . . . . ?
C2 Re1 C1 O1 -138(9) . . . . ?
C3 Re1 C1 O1 -48(9) . . . . ?
N7 Re1 C1 O1 49(9) . . . . ?
N2 Re1 C1 O1 131(9) . . . . ?
N6 Re1 C1 O1 59(9) . . . . ?
C1 Re1 N6 C14 172.8(15) . . . . ?
C2 Re1 N6 C14 9.8(5) . . . . ?
C3 Re1 N6 C14 -81.1(4) . . . . ?
N7 Re1 N6 C14 -177.3(5) . . . . ?
N2 Re1 N6 C14 100.4(4) . . . . ?
C1 Re1 N6 C18 -5.3(18) . . . . ?
C2 Re1 N6 C18 -168.3(4) . . . . ?
C3 Re1 N6 C18 100.8(4) . . . . ?
N7 Re1 N6 C18 4.6(3) . . . . ?
N2 Re1 N6 C18 -77.7(4) . . . . ?
C1 Re1 N7 C23 1.3(5) . . . . ?
C2 Re1 N7 C23 -135.5(10) . . . . ?
C3 Re1 N7 C23 91.1(4) . . . . ?
N2 Re1 N7 C23 -89.5(4) . . . . ?
N6 Re1 N7 C23 -177.4(5) . . . . ?
C1 Re1 N7 C19 173.1(4) . . . . ?
C2 Re1 N7 C19 36.2(12) . . . . ?
C3 Re1 N7 C19 -97.2(4) . . . . ?
N2 Re1 N7 C19 82.3(4) . . . . ?
N6 Re1 N7 C19 -5.7(3) . . . . ?
C4 N1 N2 N3 -0.4(6) . . . . ?
C4 N1 N2 Re1 169.5(4) . . . . ?
C1 Re1 N2 N3 172.4(4) . . . . ?
C2 Re1 N2 N3 81.8(4) . . . . ?
C3 Re1 N2 N3 -74(6) . . . . ?
N7 Re1 N2 N3 -90.6(4) . . . . ?
N6 Re1 N2 N3 -14.3(4) . . . . ?
C1 Re1 N2 N1 3.7(5) . . . . ?
C2 Re1 N2 N1 -86.8(4) . . . . ?
C3 Re1 N2 N1 118(6) . . . . ?
N7 Re1 N2 N1 100.8(4) . . . . ?
N6 Re1 N2 N1 177.0(4) . . . . ?
N1 N2 N3 N4 0.4(6) . . . . ?
Re1 N2 N3 N4 -169.6(4) . . . . ?
N2 N3 N4 C4 -0.3(6) . . . . ?
C18 N6 C14 C15 1.0(8) . . . . ?
Re1 N6 C14 C15 -177.0(4) . . . . ?
N6 C14 C15 C16 0.1(8) . . . . ?
C14 C15 C16 C17 -1.2(8) . . . . ?
C15 C16 C17 C18 1.2(8) . . . . ?
C15 C16 C17 C25 -179.6(5) . . . . ?
C14 N6 C18 C17 -1.0(8) . . . . ?
Re1 N6 C18 C17 177.3(4) . . . . ?
C14 N6 C18 C19 178.7(5) . . . . ?
Re1 N6 C18 C19 -3.0(6) . . . . ?
C16 C17 C18 N6 -0.1(8) . . . . ?
C25 C17 C18 N6 -179.4(5) . . . . ?
C16 C17 C18 C19 -179.8(5) . . . . ?
C25 C17 C18 C19 0.9(8) . . . . ?
C23 N7 C19 C20 -3.3(7) . . . . ?
Re1 N7 C19 C20 -175.9(4) . . . . ?
C23 N7 C19 C18 178.7(4) . . . . ?
Re1 N7 C19 C18 6.1(6) . . . . ?
N6 C18 C19 N7 -2.0(7) . . . . ?
C17 C18 C19 N7 177.7(5) . . . . ?
N6 C18 C19 C20 179.9(5) . . . . ?
C17 C18 C19 C20 -0.4(8) . . . . ?
N7 C19 C20 C21 3.2(8) . . . . ?
C18 C19 C20 C21 -178.8(5) . . . . ?
N7 C19 C20 C24 -178.4(5) . . . . ?
C18 C19 C20 C24 -0.4(8) . . . . ?
C19 C20 C21 C22 -0.9(8) . . . . ?
C24 C20 C21 C22 -179.2(6) . . . . ?
C20 C21 C22 C23 -1.2(9) . . . . ?
C19 N7 C23 C22 1.1(8) . . . . ?
Re1 N7 C23 C22 172.7(4) . . . . ?
C21 C22 C23 N7 1.1(8) . . . . ?
C21 C20 C24 C25 179.0(6) . . . . ?
C19 C20 C24 C25 0.6(8) . . . . ?
C20 C24 C25 C17 -0.1(9) . . . . ?
C18 C17 C25 C24 -0.7(8) . . . . ?
C16 C17 C25 C24 -179.9(5) . . . . ?
N2 N1 C4 N4 0.2(6) . . . . ?
N2 N1 C4 C5 -170.0(5) . . . . ?
N3 N4 C4 N1 0.1(6) . . . . ?
N3 N4 C4 C5 170.8(5) . . . . ?
C13 N5 C5 C6 -2.3(8) . . . . ?
C13 N5 C5 C4 173.0(5) . . . . ?
N1 C4 C5 N5 -3.6(8) . . . . ?
N4 C4 C5 N5 -173.0(5) . . . . ?
N1 C4 C5 C6 171.9(5) . . . . ?
N4 C4 C5 C6 2.5(8) . . . . ?
N5 C5 C6 C7 3.5(8) . . . . ?
C4 C5 C6 C7 -171.7(5) . . . . ?
C5 C6 C7 C8 -1.5(8) . . . . ?
C6 C7 C8 C9 179.4(6) . . . . ?
C6 C7 C8 C13 -1.1(8) . . . . ?
C7 C8 C9 C10 179.4(6) . . . . ?
C13 C8 C9 C10 -0.1(9) . . . . ?
C8 C9 C10 C11 0.3(9) . . . . ?
C9 C10 C11 C12 -0.5(10) . . . . ?
C10 C11 C12 C13 0.4(10) . . . . ?
C5 N5 C13 C8 -0.5(8) . . . . ?
C5 N5 C13 C12 -178.8(5) . . . . ?
C7 C8 C13 N5 2.2(9) . . . . ?
C9 C8 C13 N5 -178.2(5) . . . . ?
C7 C8 C13 C12 -179.5(5) . . . . ?
C9 C8 C13 C12 0.0(9) . . . . ?
C11 C12 C13 N5 178.1(5) . . . . ?
C11 C12 C13 C8 -0.2(9) . . . . ?
C32 Re2 C31 O31 120(19) . . . . ?
C33 Re2 C31 O31 -157(19) . . . . ?
N14 Re2 C31 O31 2(23) . . . . ?
N11 Re2 C31 O31 -55(19) . . . . ?
N12 Re2 C31 O31 21(19) . . . . ?
C31 Re2 C32 O32 102(12) . . . . ?
C33 Re2 C32 O32 13(11) . . . . ?
N14 Re2 C32 O32 -80(11) . . . . ?
N11 Re2 C32 O32 -130(11) . . . . ?
N12 Re2 C32 O32 -164(11) . . . . ?
C32 Re2 C33 O33 7(5) . . . . ?
C31 Re2 C33 O33 -83(5) . . . . ?
N14 Re2 C33 O33 98(5) . . . . ?
N11 Re2 C33 O33 -177(5) . . . . ?
N12 Re2 C33 O33 138(4) . . . . ?
C32 Re2 N11 C34 147(2) . . . . ?
C31 Re2 N11 C34 -85.9(5) . . . . ?
C33 Re2 N11 C34 3.8(5) . . . . ?
N14 Re2 N11 C34 96.0(5) . . . . ?
N12 Re2 N11 C34 -178.9(5) . . . . ?
C32 Re2 N11 C38 -32(2) . . . . ?
C31 Re2 N11 C38 95.1(4) . . . . ?
C33 Re2 N11 C38 -175.1(4) . . . . ?
N14 Re2 N11 C38 -82.9(4) . . . . ?
N12 Re2 N11 C38 2.2(4) . . . . ?
C32 Re2 N12 C43 -3.4(5) . . . . ?
C31 Re2 N12 C43 87.0(5) . . . . ?
C33 Re2 N12 C43 -134(3) . . . . ?
N14 Re2 N12 C43 -93.8(4) . . . . ?
N11 Re2 N12 C43 179.9(5) . . . . ?
C32 Re2 N12 C39 174.0(4) . . . . ?
C31 Re2 N12 C39 -95.6(4) . . . . ?
C33 Re2 N12 C39 43(3) . . . . ?
N14 Re2 N12 C39 83.6(4) . . . . ?
N11 Re2 N12 C39 -2.7(4) . . . . ?
C46 N13 N14 N15 0.7(6) . . . . ?
C46 N13 N14 Re2 175.3(4) . . . . ?
C32 Re2 N14 N15 55.9(5) . . . . ?
C31 Re2 N14 N15 174(5) . . . . ?
C33 Re2 N14 N15 -27.2(5) . . . . ?
N11 Re2 N14 N15 -128.5(4) . . . . ?
N12 Re2 N14 N15 155.1(5) . . . . ?
C32 Re2 N14 N13 -118.0(4) . . . . ?
C31 Re2 N14 N13 0(6) . . . . ?
C33 Re2 N14 N13 158.8(4) . . . . ?
N11 Re2 N14 N13 57.6(4) . . . . ?
N12 Re2 N14 N13 -18.8(4) . . . . ?
N13 N14 N15 N16 -1.2(6) . . . . ?
Re2 N14 N15 N16 -175.8(4) . . . . ?
N14 N15 N16 C46 1.1(6) . . . . ?
C38 N11 C34 C35 -0.5(8) . . . . ?
Re2 N11 C34 C35 -179.4(4) . . . . ?
N11 C34 C35 C36 0.9(9) . . . . ?
C34 C35 C36 C37 -0.7(9) . . . . ?
C35 C36 C37 C38 0.2(8) . . . . ?
C35 C36 C37 C44 180.0(6) . . . . ?
C36 C37 C38 N11 0.2(8) . . . . ?
C44 C37 C38 N11 -179.6(5) . . . . ?
C36 C37 C38 C39 -179.3(5) . . . . ?
C44 C37 C38 C39 0.8(8) . . . . ?
C34 N11 C38 C37 -0.1(8) . . . . ?
Re2 N11 C38 C37 179.0(4) . . . . ?
C34 N11 C38 C39 179.5(5) . . . . ?
Re2 N11 C38 C39 -1.4(6) . . . . ?
C43 N12 C39 C40 0.5(8) . . . . ?
Re2 N12 C39 C40 -177.2(4) . . . . ?
C43 N12 C39 C38 -179.4(5) . . . . ?
Re2 N12 C39 C38 3.0(6) . . . . ?
C37 C38 C39 N12 178.6(5) . . . . ?
N11 C38 C39 N12 -1.0(7) . . . . ?
C37 C38 C39 C40 -1.3(8) . . . . ?
N11 C38 C39 C40 179.1(5) . . . . ?
N12 C39 C40 C41 1.2(8) . . . . ?
C38 C39 C40 C41 -179.0(5) . . . . ?
N12 C39 C40 C45 -179.1(5) . . . . ?
C38 C39 C40 C45 0.7(8) . . . . ?
C39 C40 C41 C42 -1.7(8) . . . . ?
C45 C40 C41 C42 178.6(5) . . . . ?
C40 C41 C42 C43 0.7(8) . . . . ?
C39 N12 C43 C42 -1.6(8) . . . . ?
Re2 N12 C43 C42 175.7(4) . . . . ?
C41 C42 C43 N12 1.0(8) . . . . ?
C38 C37 C44 C45 0.2(9) . . . . ?
C36 C37 C44 C45 -179.6(5) . . . . ?
C37 C44 C45 C40 -0.8(9) . . . . ?
C41 C40 C45 C44 180.0(5) . . . . ?
C39 C40 C45 C44 0.3(8) . . . . ?
N14 N13 C46 N16 0.0(6) . . . . ?
N14 N13 C46 C47 -179.1(5) . . . . ?
N15 N16 C46 N13 -0.7(7) . . . . ?
N15 N16 C46 C47 178.5(5) . . . . ?
C55 N17 C47 C48 -0.1(8) . . . . ?
C55 N17 C47 C46 -179.9(5) . . . . ?
N13 C46 C47 N17 17.3(9) . . . . ?
N16 C46 C47 N17 -161.8(6) . . . . ?
N13 C46 C47 C48 -162.5(6) . . . . ?
N16 C46 C47 C48 18.4(9) . . . . ?
N17 C47 C48 C49 2.5(9) . . . . ?
C46 C47 C48 C49 -177.7(5) . . . . ?
C47 C48 C49 C50 -2.6(9) . . . . ?
C48 C49 C50 C55 0.5(8) . . . . ?
C48 C49 C50 C51 180.0(6) . . . . ?
C55 C50 C51 C52 -3.8(9) . . . . ?
C49 C50 C51 C52 176.8(6) . . . . ?
C50 C51 C52 C53 1.3(9) . . . . ?
C51 C52 C53 C54 1.4(9) . . . . ?
C52 C53 C54 C55 -1.6(9) . . . . ?
C47 N17 C55 C54 176.8(5) . . . . ?
C47 N17 C55 C50 -2.1(8) . . . . ?
C53 C54 C55 N17 -179.8(6) . . . . ?
C53 C54 C55 C50 -0.9(9) . . . . ?
C51 C50 C55 N17 -177.6(5) . . . . ?
C49 C50 C55 N17 1.9(9) . . . . ?
C51 C50 C55 C54 3.6(9) . . . . ?
C49 C50 C55 C54 -177.0(6) . . . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        27.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         1.404
_refine_diff_density_min         -1.266
_refine_diff_density_rms         0.140
####################################################################### 
# 
# 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_Rebipyptzcu
_database_code_depnum_ccdc_archive 'CCDC 1422234'
_audit_update_record             
;
2015-10-19 deposited with the CCDC.
2015-10-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C63 H60 B Cu F4 N7 O6 P2 Re'
_chemical_formula_weight         1409.67

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'
B B 0.0013 0.0007 '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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 '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'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.358(3)
_cell_length_b                   13.894(3)
_cell_length_c                   17.428(4)
_cell_angle_alpha                73.596(3)
_cell_angle_beta                 89.985(3)
_cell_angle_gamma                79.009(3)
_cell_volume                     3041.0(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    6445
_cell_measurement_theta_min      2.5755
_cell_measurement_theta_max      26.6325

_exptl_crystal_description       plate
_exptl_crystal_colour            pale-yellow
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.539
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1420
_exptl_absorpt_coefficient_mu    2.460
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.6658
_exptl_absorpt_correction_T_max  0.7567
_exptl_absorpt_process_details   
; 
 Data were corrected for Lorentz polarization and absorption
 effects (empirical absorption correction SADABS).
 R(int) =  0.1459 (selected reflections only, before parameter refinement)
 R(int) =  0.0405 (selected reflections only, after parameter refinement)
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            23738
_diffrn_reflns_av_R_equivalents  0.0564
_diffrn_reflns_av_unetI/netI     0.0750
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.56
_diffrn_reflns_theta_max         25.03
_reflns_number_total             10638
_reflns_number_gt                8646
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2 (Bruker AXS, 2006)'
_computing_cell_refinement       'APEX2 (Bruker AXS, 2006)'
_computing_data_reduction        'SAINT (Bruker AXS, 2004)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1996)'
_computing_publication_material  'XCIF (Bruker AXS, 2001)'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. The following restraints
 were applied (given as SHELXL lines): 
 simu .01 $c
 simu .01 $n
 simu .01 $o
 simu .01 $f
 eqiv $1 1-x, 1-y, 1.z
 dfix -3 .01 o103 o213_$1
 same b1 f2 f3 f4 f1
 same b1 f3 f4 f1 f2
 same b1 f4 f1 f2 f3 
 same c105 < c101
 same c201 > c205
 same c211 > c215
 dfix 1.53 .01 c101 c102 c104 c105
 dfix 1.43 .01 c102 o103 o103 c104
 simu .01 c101 > c215
 dfix 1.53 .01 c201 c202 c204 c205
 dfix 1.43 .01 c202 o203 o203 c204
 dfix 1.53 .01 c211 c212 c214 c215
 dfix 1.43 .01 c212 o213 o213 c214
 Some high residual electron densities remain close to the Re atoms 
 (0.95 A from Re(1)) due to absorption effects. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0724P)²+26.6784P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         10638
_refine_ls_number_parameters     762
_refine_ls_number_restraints     434
_refine_ls_R_factor_all          0.0821
_refine_ls_R_factor_gt           0.0637
_refine_ls_wR_factor_ref         0.1692
_refine_ls_wR_factor_gt          0.1592
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_restrained_S_all      1.084
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Re1 Re 0.93601(3) 0.84785(3) 0.66705(2) 0.02401(13) Uani 1 1 d . . .
Cu1 Cu 0.47170(7) 0.85590(7) 0.72968(6) 0.0211(2) Uani 1 1 d . . .
C3 C 1.0798(6) 0.8366(7) 0.6784(5) 0.0260(19) Uani 1 1 d . . .
C1 C 0.9248(6) 0.9763(7) 0.5839(5) 0.0253(19) Uani 1 1 d . . .
C2 C 0.9621(7) 0.7722(7) 0.5916(5) 0.028(2) Uani 1 1 d . . .
O3 O 1.1677(5) 0.8293(6) 0.6819(4) 0.0429(18) Uani 1 1 d . . .
O2 O 0.9852(5) 0.7203(5) 0.5500(4) 0.0408(17) Uani 1 1 d . . .
O1 O 0.9119(5) 1.0537(5) 0.5362(4) 0.0355(15) Uani 1 1 d . . .
N1 N 0.7208(5) 0.8583(5) 0.5920(4) 0.0230(15) Uani 1 1 d U . .
N2 N 0.7729(5) 0.8588(5) 0.6579(4) 0.0209(14) Uani 1 1 d U . .
N3 N 0.7115(5) 0.8618(5) 0.7173(4) 0.0224(14) Uani 1 1 d U . .
N4 N 0.6181(5) 0.8628(5) 0.6912(4) 0.0212(14) Uani 1 1 d U . .
C4 C 0.6255(6) 0.8600(6) 0.6159(5) 0.0204(17) Uani 1 1 d U . .
C5 C 0.5368(6) 0.8576(6) 0.5683(5) 0.0226(17) Uani 1 1 d U . .
C6 C 0.5377(7) 0.8613(7) 0.4885(5) 0.0293(18) Uani 1 1 d U . .
H6 H 0.5992 0.8645 0.4614 0.035 Uiso 1 1 calc R . .
C7 C 0.4487(7) 0.8605(7) 0.4477(6) 0.0330(19) Uani 1 1 d U . .
H7 H 0.4479 0.8633 0.3926 0.040 Uiso 1 1 calc R . .
C8 C 0.3615(7) 0.8556(7) 0.4900(6) 0.0316(19) Uani 1 1 d U . .
H8 H 0.2986 0.8561 0.4642 0.038 Uiso 1 1 calc R . .
C9 C 0.3675(7) 0.8497(7) 0.5719(6) 0.032(2) Uani 1 1 d U . .
H9 H 0.3078 0.8437 0.6011 0.038 Uiso 1 1 calc R . .
N5 N 0.4515(5) 0.8520(5) 0.6099(4) 0.0229(15) Uani 1 1 d . . .
N6 N 0.9275(5) 0.7164(5) 0.7679(4) 0.0225(15) Uani 1 1 d . . .
C10 C 0.9137(7) 1.0065(7) 0.7658(6) 0.035(2) Uani 1 1 d U . .
H10 H 0.9159 1.0550 0.7153 0.042 Uiso 1 1 calc R . .
C11 C 0.9112(7) 1.0387(8) 0.8324(6) 0.036(2) Uani 1 1 d U . .
H11 H 0.9121 1.1083 0.8277 0.043 Uiso 1 1 calc R . .
C12 C 0.9073(7) 0.9719(7) 0.9061(6) 0.034(2) Uani 1 1 d U . .
H12 H 0.9064 0.9935 0.9532 0.041 Uiso 1 1 calc R . .
C13 C 0.9048(7) 0.8709(7) 0.9101(6) 0.0303(19) Uani 1 1 d U . .
H13 H 0.9008 0.8224 0.9604 0.036 Uiso 1 1 calc R . .
C14 C 0.9081(6) 0.8416(7) 0.8410(5) 0.0251(17) Uani 1 1 d U . .
C15 C 0.9096(6) 0.7369(7) 0.8401(5) 0.0228(17) Uani 1 1 d U . .
C16 C 0.8946(6) 0.6586(7) 0.9070(5) 0.0290(19) Uani 1 1 d U . .
H16 H 0.8820 0.6721 0.9570 0.035 Uiso 1 1 calc R . .
C17 C 0.8983(7) 0.5615(7) 0.9002(5) 0.0292(19) Uani 1 1 d U . .
H17 H 0.8882 0.5080 0.9456 0.035 Uiso 1 1 calc R . .
C18 C 0.9166(7) 0.5421(7) 0.8268(5) 0.0295(18) Uani 1 1 d U . .
H18 H 0.9199 0.4757 0.8210 0.035 Uiso 1 1 calc R . .
C19 C 0.9298(7) 0.6227(7) 0.7629(5) 0.0278(19) Uani 1 1 d U . .
H19 H 0.9413 0.6103 0.7125 0.033 Uiso 1 1 calc R . .
N7 N 0.9133(5) 0.9086(5) 0.7678(4) 0.0258(16) Uani 1 1 d . . .
P1 P 0.48143(16) 0.71021(16) 0.83029(13) 0.0213(5) Uani 1 1 d . . .
P2 P 0.38653(16) 0.98866(16) 0.76786(12) 0.0204(4) Uani 1 1 d . . .
C20 C 0.5703(6) 0.5983(6) 0.8187(5) 0.0254(17) Uani 1 1 d U . .
C21 C 0.5826(7) 0.5898(7) 0.7414(6) 0.0326(19) Uani 1 1 d U . .
H21 H 0.5442 0.6400 0.6972 0.039 Uiso 1 1 calc R . .
C22 C 0.6519(8) 0.5069(8) 0.7289(7) 0.039(2) Uani 1 1 d U . .
H22 H 0.6611 0.5008 0.6763 0.046 Uiso 1 1 calc R . .
C23 C 0.7070(7) 0.4335(7) 0.7943(6) 0.035(2) Uani 1 1 d U . .
H23 H 0.7534 0.3767 0.7862 0.041 Uiso 1 1 calc R . .
C24 C 0.6950(7) 0.4426(7) 0.8711(6) 0.0308(19) Uani 1 1 d U . .
H24 H 0.7335 0.3922 0.9151 0.037 Uiso 1 1 calc R . .
C25 C 0.6278(6) 0.5239(6) 0.8840(6) 0.0272(18) Uani 1 1 d U . .
H25 H 0.6201 0.5298 0.9368 0.033 Uiso 1 1 calc R . .
C26 C 0.5326(6) 0.7229(6) 0.9237(5) 0.0247(17) Uani 1 1 d U . .
C27 C 0.4905(7) 0.6919(6) 0.9969(5) 0.0270(18) Uani 1 1 d U . .
H27 H 0.4326 0.6607 1.0006 0.032 Uiso 1 1 calc R . .
C28 C 0.5316(7) 0.7058(6) 1.0646(5) 0.0279(18) Uani 1 1 d U . .
H28 H 0.5002 0.6868 1.1141 0.033 Uiso 1 1 calc R . .
C29 C 0.6184(7) 0.7473(7) 1.0607(6) 0.0312(19) Uani 1 1 d U . .
H29 H 0.6481 0.7550 1.1076 0.037 Uiso 1 1 calc R . .
C30 C 0.6618(7) 0.7777(7) 0.9870(6) 0.0291(18) Uani 1 1 d U . .
H30 H 0.7215 0.8060 0.9837 0.035 Uiso 1 1 calc R . .
C31 C 0.6187(7) 0.7669(6) 0.9199(5) 0.0274(18) Uani 1 1 d U . .
H31 H 0.6477 0.7897 0.8698 0.033 Uiso 1 1 calc R . .
C32 C 0.3638(6) 0.6629(6) 0.8586(5) 0.0214(16) Uani 1 1 d U . .
C33 C 0.3581(7) 0.5605(7) 0.8757(5) 0.0273(18) Uani 1 1 d U . .
H33 H 0.4180 0.5116 0.8746 0.033 Uiso 1 1 calc R . .
C34 C 0.2682(7) 0.5278(7) 0.8944(5) 0.0301(19) Uani 1 1 d U . .
H34 H 0.2676 0.4567 0.9091 0.036 Uiso 1 1 calc R . .
C35 C 0.1790(7) 0.5966(7) 0.8920(5) 0.0294(18) Uani 1 1 d U . .
H35 H 0.1163 0.5738 0.9019 0.035 Uiso 1 1 calc R . .
C36 C 0.1813(7) 0.6994(7) 0.8749(5) 0.0271(18) Uani 1 1 d U . .
H36 H 0.1204 0.7476 0.8749 0.033 Uiso 1 1 calc R . .
C37 C 0.2724(6) 0.7319(6) 0.8578(5) 0.0216(16) Uani 1 1 d U . .
O4 O 0.2713(4) 0.8372(4) 0.8366(3) 0.0233(13) Uani 1 1 d . . .
C38 C 0.2980(6) 0.8766(6) 0.8960(5) 0.0218(16) Uani 1 1 d U . .
C39 C 0.2661(7) 0.8459(7) 0.9731(5) 0.0271(18) Uani 1 1 d U . .
H39 H 0.2234 0.7969 0.9871 0.033 Uiso 1 1 calc R . .
C40 C 0.2984(7) 0.8888(7) 1.0297(5) 0.0308(19) Uani 1 1 d U . .
H40 H 0.2800 0.8665 1.0835 0.037 Uiso 1 1 calc R . .
C41 C 0.3566(7) 0.9631(7) 1.0085(5) 0.0290(18) Uani 1 1 d U . .
H41 H 0.3776 0.9923 1.0474 0.035 Uiso 1 1 calc R . .
C42 C 0.3846(7) 0.9954(7) 0.9299(5) 0.0259(17) Uani 1 1 d U . .
H42 H 0.4246 1.0467 0.9154 0.031 Uiso 1 1 calc R . .
C43 C 0.3546(6) 0.9534(6) 0.8725(5) 0.0226(17) Uani 1 1 d U . .
C44 C 0.2637(6) 1.0555(6) 0.7179(5) 0.0239(17) Uani 1 1 d U . .
C45 C 0.1878(7) 1.1092(7) 0.7540(5) 0.0298(19) Uani 1 1 d U . .
H45 H 0.1983 1.1083 0.8081 0.036 Uiso 1 1 calc R . .
C46 C 0.0978(7) 1.1634(8) 0.7115(6) 0.038(2) Uani 1 1 d U . .
H46 H 0.0472 1.2018 0.7354 0.046 Uiso 1 1 calc R . .
C47 C 0.0820(7) 1.1613(8) 0.6333(6) 0.035(2) Uani 1 1 d U . .
H47 H 0.0194 1.1970 0.6042 0.042 Uiso 1 1 calc R . .
C48 C 0.1551(7) 1.1088(7) 0.5977(6) 0.034(2) Uani 1 1 d U . .
H48 H 0.1437 1.1086 0.5439 0.041 Uiso 1 1 calc R . .
C49 C 0.2452(7) 1.0561(7) 0.6398(5) 0.0267(17) Uani 1 1 d U . .
H49 H 0.2959 1.0194 0.6147 0.032 Uiso 1 1 calc R . .
C50 C 0.4563(7) 1.0921(7) 0.7591(5) 0.0265(17) Uani 1 1 d U . .
C51 C 0.4111(8) 1.1954(7) 0.7328(6) 0.0331(19) Uani 1 1 d U . .
H51 H 0.3391 1.2144 0.7225 0.040 Uiso 1 1 calc R . .
C52 C 0.4676(8) 1.2711(8) 0.7212(6) 0.040(2) Uani 1 1 d U . .
H52 H 0.4351 1.3412 0.7020 0.048 Uiso 1 1 calc R . .
C53 C 0.5718(8) 1.2441(8) 0.7377(6) 0.037(2) Uani 1 1 d U . .
H53 H 0.6114 1.2956 0.7307 0.044 Uiso 1 1 calc R . .
C54 C 0.6190(7) 1.1406(8) 0.7646(5) 0.0330(19) Uani 1 1 d U . .
H54 H 0.6909 1.1221 0.7755 0.040 Uiso 1 1 calc R . .
C55 C 0.5622(7) 1.0654(7) 0.7755(5) 0.0262(17) Uani 1 1 d U . .
H55 H 0.5949 0.9954 0.7941 0.031 Uiso 1 1 calc R . .
B1 B 0.9884(7) 0.2639(7) 0.8967(5) 0.033(2) Uani 1 1 d D . .
F1 F 0.9503(5) 0.3023(4) 0.8189(3) 0.0476(15) Uani 1 1 d D . .
F2 F 0.9260(7) 0.2977(9) 0.9481(5) 0.118(4) Uani 1 1 d D . .
F3 F 1.0744(8) 0.2981(9) 0.9069(5) 0.120(4) Uani 1 1 d D . .
F4 F 1.0162(12) 0.1629(6) 0.9182(6) 0.181(8) Uani 1 1 d D . .
C101 C 0.4190(12) 0.5675(13) 0.5669(11) 0.099(5) Uani 1 1 d DU . .
H10A H 0.4434 0.6306 0.5415 0.148 Uiso 1 1 calc R . .
H10B H 0.4012 0.5371 0.5257 0.148 Uiso 1 1 calc R . .
H10C H 0.4728 0.5191 0.6041 0.148 Uiso 1 1 calc R . .
C102 C 0.3246(12) 0.5923(9) 0.6129(10) 0.091(4) Uani 1 1 d DU . .
H10D H 0.3394 0.6326 0.6486 0.109 Uiso 1 1 calc R . .
H10E H 0.2674 0.6342 0.5746 0.109 Uiso 1 1 calc R . .
O103 O 0.2956(7) 0.5007(7) 0.6594(6) 0.095(3) Uani 1 1 d DU . .
C104 C 0.1952(9) 0.5221(10) 0.6851(11) 0.090(4) Uani 1 1 d DU . .
H10F H 0.1470 0.5599 0.6385 0.108 Uiso 1 1 calc R . .
H10G H 0.1929 0.5646 0.7223 0.108 Uiso 1 1 calc R . .
C105 C 0.1659(12) 0.4201(10) 0.7273(11) 0.093(5) Uani 1 1 d DU . .
H10H H 0.1012 0.4326 0.7527 0.139 Uiso 1 1 calc R . .
H10I H 0.2195 0.3791 0.7682 0.139 Uiso 1 1 calc R . .
H10J H 0.1583 0.3831 0.6880 0.139 Uiso 1 1 calc R . .
C201 C 0.8178(19) 0.2972(14) 0.6338(14) 0.056(6) Uiso 0.587(13) 1 d PDU A 1
H20A H 0.8678 0.2413 0.6691 0.084 Uiso 0.587(13) 1 calc PR A 1
H20B H 0.8017 0.2785 0.5858 0.084 Uiso 0.587(13) 1 calc PR A 1
H20C H 0.7554 0.3096 0.6621 0.084 Uiso 0.587(13) 1 calc PR A 1
C202 C 0.8627(14) 0.3953(12) 0.6094(14) 0.073(5) Uiso 0.587(13) 1 d PDU A 1
H20D H 0.8777 0.4168 0.6570 0.088 Uiso 0.587(13) 1 calc PR A 1
H20E H 0.9265 0.3841 0.5813 0.088 Uiso 0.587(13) 1 calc PR A 1
O203 O 0.7851(9) 0.4707(8) 0.5570(8) 0.047(3) Uiso 0.587(13) 1 d PDU A 1
C204 C 0.8201(14) 0.5647(10) 0.5394(15) 0.068(5) Uiso 0.587(13) 1 d PDU A 1
H20F H 0.8777 0.5636 0.5037 0.081 Uiso 0.587(13) 1 calc PR A 1
H20G H 0.8436 0.5764 0.5893 0.081 Uiso 0.587(13) 1 calc PR A 1
C205 C 0.7293(14) 0.6493(12) 0.4980(13) 0.041(5) Uiso 0.587(13) 1 d PDU A 1
H20H H 0.7513 0.7151 0.4810 0.061 Uiso 0.587(13) 1 calc PR A 1
H20I H 0.6750 0.6529 0.5354 0.061 Uiso 0.587(13) 1 calc PR A 1
H20J H 0.7036 0.6338 0.4510 0.061 Uiso 0.587(13) 1 calc PR A 1
C211 C 0.794(3) 0.296(2) 0.6106(19) 0.058(8) Uiso 0.413(13) 1 d PDU A 2
H21A H 0.8402 0.2456 0.6530 0.088 Uiso 0.413(13) 1 calc PR A 2
H21B H 0.7731 0.2630 0.5724 0.088 Uiso 0.413(13) 1 calc PR A 2
H21C H 0.7338 0.3260 0.6343 0.088 Uiso 0.413(13) 1 calc PR A 2
C212 C 0.8496(19) 0.3810(17) 0.5672(15) 0.063(5) Uiso 0.413(13) 1 d PDU A 2
H21D H 0.8686 0.4145 0.6066 0.075 Uiso 0.413(13) 1 calc PR A 2
H21E H 0.9138 0.3485 0.5485 0.075 Uiso 0.413(13) 1 calc PR A 2
O213 O 0.7954(9) 0.4590(8) 0.4999(6) 0.018(3) Uiso 0.413(13) 1 d PDU A 2
C214 C 0.8277(17) 0.5501(13) 0.5054(19) 0.057(5) Uiso 0.413(13) 1 d PDU A 2
H21F H 0.8554 0.5808 0.4535 0.069 Uiso 0.413(13) 1 calc PR A 2
H21G H 0.8851 0.5285 0.5464 0.069 Uiso 0.413(13) 1 calc PR A 2
C215 C 0.750(2) 0.6349(19) 0.525(2) 0.044(6) Uiso 0.413(13) 1 d PDU A 2
H21H H 0.7820 0.6942 0.5212 0.066 Uiso 0.413(13) 1 calc PR A 2
H21I H 0.7294 0.6097 0.5802 0.066 Uiso 0.413(13) 1 calc PR A 2
H21J H 0.6905 0.6551 0.4878 0.066 Uiso 0.413(13) 1 calc PR 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
Re1 C2 1.896(9) . ?
Re1 C3 1.903(8) . ?
Re1 C1 1.935(9) . ?
Re1 N7 2.151(7) . ?
Re1 N2 2.158(7) . ?
Re1 N6 2.168(7) . ?
Cu1 N4 2.078(7) . ?
Cu1 N5 2.122(7) . ?
Cu1 P2 2.243(2) . ?
Cu1 P1 2.255(2) . ?
C3 O3 1.160(10) . ?
C1 O1 1.142(11) . ?
C2 O2 1.163(11) . ?
N1 C4 1.337(10) . ?
N1 N2 1.346(10) . ?
N2 N3 1.325(9) . ?
N3 N4 1.324(10) . ?
N4 C4 1.328(10) . ?
C4 C5 1.457(12) . ?
C5 N5 1.354(10) . ?
C5 C6 1.376(12) . ?
C6 C7 1.389(13) . ?
C6 H6 0.9500 . ?
C7 C8 1.380(13) . ?
C7 H7 0.9500 . ?
C8 C9 1.409(13) . ?
C8 H8 0.9500 . ?
C9 N5 1.313(12) . ?
C9 H9 0.9500 . ?
N6 C19 1.324(11) . ?
N6 C15 1.378(11) . ?
C10 N7 1.352(12) . ?
C10 C11 1.355(14) . ?
C10 H10 0.9500 . ?
C11 C12 1.364(14) . ?
C11 H11 0.9500 . ?
C12 C13 1.392(13) . ?
C12 H12 0.9500 . ?
C13 C14 1.375(12) . ?
C13 H13 0.9500 . ?
C14 N7 1.360(11) . ?
C14 C15 1.455(12) . ?
C15 C16 1.396(12) . ?
C16 C17 1.378(13) . ?
C16 H16 0.9500 . ?
C17 C18 1.393(13) . ?
C17 H17 0.9500 . ?
C18 C19 1.376(13) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
P1 C20 1.827(9) . ?
P1 C32 1.832(8) . ?
P1 C26 1.832(9) . ?
P2 C44 1.810(9) . ?
P2 C43 1.823(8) . ?
P2 C50 1.828(9) . ?
C20 C21 1.393(13) . ?
C20 C25 1.410(12) . ?
C21 C22 1.401(13) . ?
C21 H21 0.9500 . ?
C22 C23 1.392(14) . ?
C22 H22 0.9500 . ?
C23 C24 1.385(14) . ?
C23 H23 0.9500 . ?
C24 C25 1.375(13) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C26 C27 1.382(12) . ?
C26 C31 1.396(12) . ?
C27 C28 1.379(13) . ?
C27 H27 0.9500 . ?
C28 C29 1.383(13) . ?
C28 H28 0.9500 . ?
C29 C30 1.396(13) . ?
C29 H29 0.9500 . ?
C30 C31 1.361(13) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C32 C33 1.386(12) . ?
C32 C37 1.398(12) . ?
C33 C34 1.371(12) . ?
C33 H33 0.9500 . ?
C34 C35 1.370(13) . ?
C34 H34 0.9500 . ?
C35 C36 1.381(13) . ?
C35 H35 0.9500 . ?
C36 C37 1.381(12) . ?
C36 H36 0.9500 . ?
C37 O4 1.402(10) . ?
O4 C38 1.375(10) . ?
C38 C39 1.383(12) . ?
C38 C43 1.392(12) . ?
C39 C40 1.394(13) . ?
C39 H39 0.9500 . ?
C40 C41 1.378(13) . ?
C40 H40 0.9500 . ?
C41 C42 1.390(12) . ?
C41 H41 0.9500 . ?
C42 C43 1.385(12) . ?
C42 H42 0.9500 . ?
C44 C49 1.382(12) . ?
C44 C45 1.398(12) . ?
C45 C46 1.379(13) . ?
C45 H45 0.9500 . ?
C46 C47 1.388(14) . ?
C46 H46 0.9500 . ?
C47 C48 1.362(14) . ?
C47 H47 0.9500 . ?
C48 C49 1.373(13) . ?
C48 H48 0.9500 . ?
C49 H49 0.9500 . ?
C50 C51 1.391(13) . ?
C50 C55 1.401(12) . ?
C51 C52 1.379(13) . ?
C51 H51 0.9500 . ?
C52 C53 1.378(15) . ?
C52 H52 0.9500 . ?
C53 C54 1.400(14) . ?
C53 H53 0.9500 . ?
C54 C55 1.376(13) . ?
C54 H54 0.9500 . ?
C55 H55 0.9500 . ?
B1 F4 1.324(10) . ?
B1 F2 1.343(10) . ?
B1 F3 1.354(10) . ?
B1 F1 1.368(9) . ?
C101 C102 1.530(8) . ?
C101 H10A 0.9800 . ?
C101 H10B 0.9800 . ?
C101 H10C 0.9800 . ?
C102 O103 1.425(8) . ?
C102 H10D 0.9900 . ?
C102 H10E 0.9900 . ?
O103 C104 1.417(8) . ?
C104 C105 1.524(8) . ?
C104 H10F 0.9900 . ?
C104 H10G 0.9900 . ?
C105 H10H 0.9800 . ?
C105 H10I 0.9800 . ?
C105 H10J 0.9800 . ?
C201 C202 1.544(8) . ?
C201 H20A 0.9800 . ?
C201 H20B 0.9800 . ?
C201 H20C 0.9800 . ?
C202 O203 1.433(8) . ?
C202 H20D 0.9900 . ?
C202 H20E 0.9900 . ?
O203 C204 1.424(8) . ?
C204 C205 1.533(8) . ?
C204 H20F 0.9900 . ?
C204 H20G 0.9900 . ?
C205 H20H 0.9800 . ?
C205 H20I 0.9800 . ?
C205 H20J 0.9800 . ?
C211 C212 1.527(9) . ?
C211 H21A 0.9800 . ?
C211 H21B 0.9800 . ?
C211 H21C 0.9800 . ?
C212 O213 1.434(9) . ?
C212 H21D 0.9900 . ?
C212 H21E 0.9900 . ?
O213 C214 1.439(8) . ?
C214 C215 1.532(9) . ?
C214 H21F 0.9900 . ?
C214 H21G 0.9900 . ?
C215 H21H 0.9800 . ?
C215 H21I 0.9800 . ?
C215 H21J 0.9800 . ?

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 Re1 C3 87.2(4) . . ?
C2 Re1 C1 91.7(4) . . ?
C3 Re1 C1 90.5(4) . . ?
C2 Re1 N7 170.2(3) . . ?
C3 Re1 N7 91.1(3) . . ?
C1 Re1 N7 98.0(3) . . ?
C2 Re1 N2 93.8(3) . . ?
C3 Re1 N2 178.3(3) . . ?
C1 Re1 N2 90.8(3) . . ?
N7 Re1 N2 87.7(3) . . ?
C2 Re1 N6 95.2(3) . . ?
C3 Re1 N6 96.0(3) . . ?
C1 Re1 N6 170.7(3) . . ?
N7 Re1 N6 75.4(3) . . ?
N2 Re1 N6 82.6(2) . . ?
N4 Cu1 N5 79.6(3) . . ?
N4 Cu1 P2 117.6(2) . . ?
N5 Cu1 P2 119.7(2) . . ?
N4 Cu1 P1 107.86(19) . . ?
N5 Cu1 P1 118.97(19) . . ?
P2 Cu1 P1 109.61(9) . . ?
O3 C3 Re1 176.9(8) . . ?
O1 C1 Re1 175.6(7) . . ?
O2 C2 Re1 173.9(8) . . ?
C4 N1 N2 102.7(6) . . ?
N3 N2 N1 111.0(6) . . ?
N3 N2 Re1 124.7(5) . . ?
N1 N2 Re1 124.2(5) . . ?
N4 N3 N2 107.9(6) . . ?
N3 N4 C4 105.9(6) . . ?
N3 N4 Cu1 142.0(5) . . ?
C4 N4 Cu1 111.9(5) . . ?
N4 C4 N1 112.4(7) . . ?
N4 C4 C5 121.2(7) . . ?
N1 C4 C5 126.4(7) . . ?
N5 C5 C6 122.3(8) . . ?
N5 C5 C4 113.5(7) . . ?
C6 C5 C4 124.2(7) . . ?
C5 C6 C7 120.0(8) . . ?
C5 C6 H6 120.0 . . ?
C7 C6 H6 120.0 . . ?
C8 C7 C6 117.7(9) . . ?
C8 C7 H7 121.2 . . ?
C6 C7 H7 121.2 . . ?
C7 C8 C9 118.8(9) . . ?
C7 C8 H8 120.6 . . ?
C9 C8 H8 120.6 . . ?
N5 C9 C8 123.2(8) . . ?
N5 C9 H9 118.4 . . ?
C8 C9 H9 118.4 . . ?
C9 N5 C5 117.9(7) . . ?
C9 N5 Cu1 128.4(6) . . ?
C5 N5 Cu1 113.6(6) . . ?
C19 N6 C15 119.4(7) . . ?
C19 N6 Re1 124.8(6) . . ?
C15 N6 Re1 115.6(5) . . ?
N7 C10 C11 123.1(9) . . ?
N7 C10 H10 118.5 . . ?
C11 C10 H10 118.5 . . ?
C10 C11 C12 120.5(9) . . ?
C10 C11 H11 119.8 . . ?
C12 C11 H11 119.8 . . ?
C11 C12 C13 117.8(9) . . ?
C11 C12 H12 121.1 . . ?
C13 C12 H12 121.1 . . ?
C14 C13 C12 119.6(9) . . ?
C14 C13 H13 120.2 . . ?
C12 C13 H13 120.2 . . ?
N7 C14 C13 122.1(8) . . ?
N7 C14 C15 114.8(7) . . ?
C13 C14 C15 123.1(8) . . ?
N6 C15 C16 119.6(8) . . ?
N6 C15 C14 116.3(7) . . ?
C16 C15 C14 124.1(8) . . ?
C17 C16 C15 119.8(9) . . ?
C17 C16 H16 120.1 . . ?
C15 C16 H16 120.1 . . ?
C16 C17 C18 119.9(8) . . ?
C16 C17 H17 120.1 . . ?
C18 C17 H17 120.1 . . ?
C19 C18 C17 117.7(9) . . ?
C19 C18 H18 121.2 . . ?
C17 C18 H18 121.2 . . ?
N6 C19 C18 123.7(9) . . ?
N6 C19 H19 118.2 . . ?
C18 C19 H19 118.2 . . ?
C10 N7 C14 116.9(8) . . ?
C10 N7 Re1 125.1(6) . . ?
C14 N7 Re1 117.7(6) . . ?
C20 P1 C32 103.9(4) . . ?
C20 P1 C26 101.7(4) . . ?
C32 P1 C26 103.9(4) . . ?
C20 P1 Cu1 115.8(3) . . ?
C32 P1 Cu1 118.5(3) . . ?
C26 P1 Cu1 111.1(3) . . ?
C44 P2 C43 101.7(4) . . ?
C44 P2 C50 102.9(4) . . ?
C43 P2 C50 104.3(4) . . ?
C44 P2 Cu1 118.6(3) . . ?
C43 P2 Cu1 113.2(3) . . ?
C50 P2 Cu1 114.4(3) . . ?
C21 C20 C25 119.9(8) . . ?
C21 C20 P1 117.5(7) . . ?
C25 C20 P1 122.6(7) . . ?
C20 C21 C22 119.8(9) . . ?
C20 C21 H21 120.1 . . ?
C22 C21 H21 120.1 . . ?
C23 C22 C21 119.4(9) . . ?
C23 C22 H22 120.3 . . ?
C21 C22 H22 120.3 . . ?
C24 C23 C22 120.6(9) . . ?
C24 C23 H23 119.7 . . ?
C22 C23 H23 119.7 . . ?
C25 C24 C23 120.5(9) . . ?
C25 C24 H24 119.8 . . ?
C23 C24 H24 119.8 . . ?
C24 C25 C20 119.8(9) . . ?
C24 C25 H25 120.1 . . ?
C20 C25 H25 120.1 . . ?
C27 C26 C31 118.6(8) . . ?
C27 C26 P1 123.8(7) . . ?
C31 C26 P1 117.6(7) . . ?
C28 C27 C26 120.8(8) . . ?
C28 C27 H27 119.6 . . ?
C26 C27 H27 119.6 . . ?
C27 C28 C29 120.2(8) . . ?
C27 C28 H28 119.9 . . ?
C29 C28 H28 119.9 . . ?
C28 C29 C30 119.2(9) . . ?
C28 C29 H29 120.4 . . ?
C30 C29 H29 120.4 . . ?
C31 C30 C29 120.2(9) . . ?
C31 C30 H30 119.9 . . ?
C29 C30 H30 119.9 . . ?
C30 C31 C26 120.9(8) . . ?
C30 C31 H31 119.5 . . ?
C26 C31 H31 119.5 . . ?
C33 C32 C37 116.7(7) . . ?
C33 C32 P1 123.0(6) . . ?
C37 C32 P1 120.1(6) . . ?
C34 C33 C32 121.7(8) . . ?
C34 C33 H33 119.2 . . ?
C32 C33 H33 119.2 . . ?
C35 C34 C33 120.8(9) . . ?
C35 C34 H34 119.6 . . ?
C33 C34 H34 119.6 . . ?
C34 C35 C36 119.3(8) . . ?
C34 C35 H35 120.4 . . ?
C36 C35 H35 120.4 . . ?
C37 C36 C35 119.8(8) . . ?
C37 C36 H36 120.1 . . ?
C35 C36 H36 120.1 . . ?
C36 C37 C32 121.7(8) . . ?
C36 C37 O4 118.4(7) . . ?
C32 C37 O4 119.9(7) . . ?
C38 O4 C37 117.2(6) . . ?
O4 C38 C39 122.3(8) . . ?
O4 C38 C43 115.6(7) . . ?
C39 C38 C43 122.0(8) . . ?
C38 C39 C40 118.2(8) . . ?
C38 C39 H39 120.9 . . ?
C40 C39 H39 120.9 . . ?
C41 C40 C39 120.8(8) . . ?
C41 C40 H40 119.6 . . ?
C39 C40 H40 119.6 . . ?
C40 C41 C42 119.8(9) . . ?
C40 C41 H41 120.1 . . ?
C42 C41 H41 120.1 . . ?
C43 C42 C41 120.7(8) . . ?
C43 C42 H42 119.7 . . ?
C41 C42 H42 119.7 . . ?
C42 C43 C38 118.3(8) . . ?
C42 C43 P2 124.9(7) . . ?
C38 C43 P2 116.8(6) . . ?
C49 C44 C45 118.5(8) . . ?
C49 C44 P2 118.5(7) . . ?
C45 C44 P2 123.0(7) . . ?
C46 C45 C44 120.4(9) . . ?
C46 C45 H45 119.8 . . ?
C44 C45 H45 119.8 . . ?
C45 C46 C47 119.2(9) . . ?
C45 C46 H46 120.4 . . ?
C47 C46 H46 120.4 . . ?
C48 C47 C46 120.9(9) . . ?
C48 C47 H47 119.5 . . ?
C46 C47 H47 119.5 . . ?
C47 C48 C49 119.7(9) . . ?
C47 C48 H48 120.1 . . ?
C49 C48 H48 120.1 . . ?
C48 C49 C44 121.2(8) . . ?
C48 C49 H49 119.4 . . ?
C44 C49 H49 119.4 . . ?
C51 C50 C55 118.3(8) . . ?
C51 C50 P2 123.8(7) . . ?
C55 C50 P2 117.9(7) . . ?
C52 C51 C50 121.9(9) . . ?
C52 C51 H51 119.0 . . ?
C50 C51 H51 119.0 . . ?
C53 C52 C51 119.3(10) . . ?
C53 C52 H52 120.3 . . ?
C51 C52 H52 120.3 . . ?
C52 C53 C54 119.9(9) . . ?
C52 C53 H53 120.1 . . ?
C54 C53 H53 120.1 . . ?
C55 C54 C53 120.5(9) . . ?
C55 C54 H54 119.7 . . ?
C53 C54 H54 119.7 . . ?
C54 C55 C50 120.1(9) . . ?
C54 C55 H55 120.0 . . ?
C50 C55 H55 120.0 . . ?
F4 B1 F2 112.6(10) . . ?
F4 B1 F3 105.1(10) . . ?
F2 B1 F3 102.8(9) . . ?
F4 B1 F1 112.0(8) . . ?
F2 B1 F1 112.9(8) . . ?
F3 B1 F1 110.8(8) . . ?
C102 C101 H10A 109.5 . . ?
C102 C101 H10B 109.5 . . ?
H10A C101 H10B 109.5 . . ?
C102 C101 H10C 109.5 . . ?
H10A C101 H10C 109.5 . . ?
H10B C101 H10C 109.5 . . ?
O103 C102 C101 110.7(11) . . ?
O103 C102 H10D 109.5 . . ?
C101 C102 H10D 109.5 . . ?
O103 C102 H10E 109.5 . . ?
C101 C102 H10E 109.5 . . ?
H10D C102 H10E 108.1 . . ?
C104 O103 C102 110.7(9) . . ?
O103 C104 C105 107.7(10) . . ?
O103 C104 H10F 110.2 . . ?
C105 C104 H10F 110.2 . . ?
O103 C104 H10G 110.2 . . ?
C105 C104 H10G 110.2 . . ?
H10F C104 H10G 108.5 . . ?
C104 C105 H10H 109.5 . . ?
C104 C105 H10I 109.5 . . ?
H10H C105 H10I 109.5 . . ?
C104 C105 H10J 109.5 . . ?
H10H C105 H10J 109.5 . . ?
H10I C105 H10J 109.5 . . ?
C202 C201 H20A 109.5 . . ?
C202 C201 H20B 109.5 . . ?
H20A C201 H20B 109.5 . . ?
C202 C201 H20C 109.5 . . ?
H20A C201 H20C 109.5 . . ?
H20B C201 H20C 109.5 . . ?
O203 C202 C201 104.8(13) . . ?
O203 C202 H20D 110.8 . . ?
C201 C202 H20D 110.8 . . ?
O203 C202 H20E 110.8 . . ?
C201 C202 H20E 110.8 . . ?
H20D C202 H20E 108.9 . . ?
C204 O203 C202 106.2(11) . . ?
O203 C204 C205 106.6(12) . . ?
O203 C204 H20F 110.4 . . ?
C205 C204 H20F 110.4 . . ?
O203 C204 H20G 110.4 . . ?
C205 C204 H20G 110.4 . . ?
H20F C204 H20G 108.6 . . ?
C204 C205 H20H 109.5 . . ?
C204 C205 H20I 109.5 . . ?
H20H C205 H20I 109.5 . . ?
C204 C205 H20J 109.5 . . ?
H20H C205 H20J 109.5 . . ?
H20I C205 H20J 109.5 . . ?
C212 C211 H21A 109.5 . . ?
C212 C211 H21B 109.5 . . ?
H21A C211 H21B 109.5 . . ?
C212 C211 H21C 109.5 . . ?
H21A C211 H21C 109.5 . . ?
H21B C211 H21C 109.5 . . ?
O213 C212 C211 117.1(17) . . ?
O213 C212 H21D 108.0 . . ?
C211 C212 H21D 108.0 . . ?
O213 C212 H21E 108.0 . . ?
C211 C212 H21E 108.0 . . ?
H21D C212 H21E 107.3 . . ?
C212 O213 C214 103.3(15) . . ?
O213 C214 C215 119.5(16) . . ?
O213 C214 H21F 107.4 . . ?
C215 C214 H21F 107.4 . . ?
O213 C214 H21G 107.4 . . ?
C215 C214 H21G 107.4 . . ?
H21F C214 H21G 107.0 . . ?
C214 C215 H21H 109.5 . . ?
C214 C215 H21I 109.5 . . ?
H21H C215 H21I 109.5 . . ?
C214 C215 H21J 109.5 . . ?
H21H C215 H21J 109.5 . . ?
H21I C215 H21J 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C2 Re1 C3 O3 27(16) . . . . ?
C1 Re1 C3 O3 -65(16) . . . . ?
N7 Re1 C3 O3 -163(16) . . . . ?
N2 Re1 C3 O3 154(11) . . . . ?
N6 Re1 C3 O3 122(16) . . . . ?
C2 Re1 C1 O1 119(11) . . . . ?
C3 Re1 C1 O1 -154(11) . . . . ?
N7 Re1 C1 O1 -63(11) . . . . ?
N2 Re1 C1 O1 25(11) . . . . ?
N6 Re1 C1 O1 -19(12) . . . . ?
C3 Re1 C2 O2 42(8) . . . . ?
C1 Re1 C2 O2 133(8) . . . . ?
N7 Re1 C2 O2 -38(9) . . . . ?
N2 Re1 C2 O2 -136(8) . . . . ?
N6 Re1 C2 O2 -54(8) . . . . ?
C4 N1 N2 N3 -0.6(8) . . . . ?
C4 N1 N2 Re1 176.2(5) . . . . ?
C2 Re1 N2 N3 148.1(6) . . . . ?
C3 Re1 N2 N3 21(12) . . . . ?
C1 Re1 N2 N3 -120.2(6) . . . . ?
N7 Re1 N2 N3 -22.2(6) . . . . ?
N6 Re1 N2 N3 53.4(6) . . . . ?
C2 Re1 N2 N1 -28.3(6) . . . . ?
C3 Re1 N2 N1 -155(11) . . . . ?
C1 Re1 N2 N1 63.4(6) . . . . ?
N7 Re1 N2 N1 161.4(6) . . . . ?
N6 Re1 N2 N1 -123.1(6) . . . . ?
N1 N2 N3 N4 0.2(8) . . . . ?
Re1 N2 N3 N4 -176.6(5) . . . . ?
N2 N3 N4 C4 0.3(8) . . . . ?
N2 N3 N4 Cu1 173.6(6) . . . . ?
N5 Cu1 N4 N3 -174.0(9) . . . . ?
P2 Cu1 N4 N3 67.8(9) . . . . ?
P1 Cu1 N4 N3 -56.7(9) . . . . ?
N5 Cu1 N4 C4 -0.9(5) . . . . ?
P2 Cu1 N4 C4 -119.2(5) . . . . ?
P1 Cu1 N4 C4 116.4(5) . . . . ?
N3 N4 C4 N1 -0.7(9) . . . . ?
Cu1 N4 C4 N1 -176.3(5) . . . . ?
N3 N4 C4 C5 178.5(7) . . . . ?
Cu1 N4 C4 C5 2.9(9) . . . . ?
N2 N1 C4 N4 0.8(9) . . . . ?
N2 N1 C4 C5 -178.3(8) . . . . ?
N4 C4 C5 N5 -4.0(11) . . . . ?
N1 C4 C5 N5 175.1(8) . . . . ?
N4 C4 C5 C6 175.5(8) . . . . ?
N1 C4 C5 C6 -5.4(14) . . . . ?
N5 C5 C6 C7 0.7(14) . . . . ?
C4 C5 C6 C7 -178.8(8) . . . . ?
C5 C6 C7 C8 -0.2(14) . . . . ?
C6 C7 C8 C9 -1.2(14) . . . . ?
C7 C8 C9 N5 2.3(15) . . . . ?
C8 C9 N5 C5 -1.8(13) . . . . ?
C8 C9 N5 Cu1 174.7(7) . . . . ?
C6 C5 N5 C9 0.4(12) . . . . ?
C4 C5 N5 C9 179.9(7) . . . . ?
C6 C5 N5 Cu1 -176.7(7) . . . . ?
C4 C5 N5 Cu1 2.8(9) . . . . ?
N4 Cu1 N5 C9 -177.8(8) . . . . ?
P2 Cu1 N5 C9 -61.9(8) . . . . ?
P1 Cu1 N5 C9 77.4(8) . . . . ?
N4 Cu1 N5 C5 -1.2(6) . . . . ?
P2 Cu1 N5 C5 114.8(5) . . . . ?
P1 Cu1 N5 C5 -105.9(5) . . . . ?
C2 Re1 N6 C19 -6.4(7) . . . . ?
C3 Re1 N6 C19 -94.2(7) . . . . ?
C1 Re1 N6 C19 131.4(19) . . . . ?
N7 Re1 N6 C19 176.3(7) . . . . ?
N2 Re1 N6 C19 86.7(7) . . . . ?
C2 Re1 N6 C15 179.3(6) . . . . ?
C3 Re1 N6 C15 91.6(6) . . . . ?
C1 Re1 N6 C15 -43(2) . . . . ?
N7 Re1 N6 C15 2.0(5) . . . . ?
N2 Re1 N6 C15 -87.5(6) . . . . ?
N7 C10 C11 C12 -0.4(15) . . . . ?
C10 C11 C12 C13 -0.8(14) . . . . ?
C11 C12 C13 C14 1.2(13) . . . . ?
C12 C13 C14 N7 -0.3(13) . . . . ?
C12 C13 C14 C15 177.7(8) . . . . ?
C19 N6 C15 C16 0.2(11) . . . . ?
Re1 N6 C15 C16 174.9(6) . . . . ?
C19 N6 C15 C14 180.0(7) . . . . ?
Re1 N6 C15 C14 -5.4(9) . . . . ?
N7 C14 C15 N6 7.0(10) . . . . ?
C13 C14 C15 N6 -171.1(8) . . . . ?
N7 C14 C15 C16 -173.2(8) . . . . ?
C13 C14 C15 C16 8.6(13) . . . . ?
N6 C15 C16 C17 0.2(12) . . . . ?
C14 C15 C16 C17 -179.5(8) . . . . ?
C15 C16 C17 C18 -0.1(13) . . . . ?
C16 C17 C18 C19 -0.5(13) . . . . ?
C15 N6 C19 C18 -0.9(12) . . . . ?
Re1 N6 C19 C18 -174.9(6) . . . . ?
C17 C18 C19 N6 1.0(13) . . . . ?
C11 C10 N7 C14 1.2(13) . . . . ?
C11 C10 N7 Re1 -171.9(7) . . . . ?
C13 C14 N7 C10 -0.9(12) . . . . ?
C15 C14 N7 C10 -179.0(7) . . . . ?
C13 C14 N7 Re1 172.8(6) . . . . ?
C15 C14 N7 Re1 -5.3(9) . . . . ?
C2 Re1 N7 C10 159.1(18) . . . . ?
C3 Re1 N7 C10 79.2(8) . . . . ?
C1 Re1 N7 C10 -11.5(8) . . . . ?
N2 Re1 N7 C10 -102.0(7) . . . . ?
N6 Re1 N7 C10 175.0(8) . . . . ?
C2 Re1 N7 C14 -14(2) . . . . ?
C3 Re1 N7 C14 -94.0(6) . . . . ?
C1 Re1 N7 C14 175.4(6) . . . . ?
N2 Re1 N7 C14 84.9(6) . . . . ?
N6 Re1 N7 C14 1.9(6) . . . . ?
N4 Cu1 P1 C20 -38.5(4) . . . . ?
N5 Cu1 P1 C20 49.3(4) . . . . ?
P2 Cu1 P1 C20 -167.6(3) . . . . ?
N4 Cu1 P1 C32 -163.1(4) . . . . ?
N5 Cu1 P1 C32 -75.2(4) . . . . ?
P2 Cu1 P1 C32 67.8(3) . . . . ?
N4 Cu1 P1 C26 76.8(4) . . . . ?
N5 Cu1 P1 C26 164.7(4) . . . . ?
P2 Cu1 P1 C26 -52.3(3) . . . . ?
N4 Cu1 P2 C44 122.8(4) . . . . ?
N5 Cu1 P2 C44 29.1(4) . . . . ?
P1 Cu1 P2 C44 -113.6(3) . . . . ?
N4 Cu1 P2 C43 -118.3(4) . . . . ?
N5 Cu1 P2 C43 148.0(4) . . . . ?
P1 Cu1 P2 C43 5.3(3) . . . . ?
N4 Cu1 P2 C50 1.0(4) . . . . ?
N5 Cu1 P2 C50 -92.7(4) . . . . ?
P1 Cu1 P2 C50 124.6(3) . . . . ?
C32 P1 C20 C21 98.2(7) . . . . ?
C26 P1 C20 C21 -154.2(7) . . . . ?
Cu1 P1 C20 C21 -33.7(8) . . . . ?
C32 P1 C20 C25 -83.8(7) . . . . ?
C26 P1 C20 C25 23.8(8) . . . . ?
Cu1 P1 C20 C25 144.4(6) . . . . ?
C25 C20 C21 C22 0.2(13) . . . . ?
P1 C20 C21 C22 178.3(7) . . . . ?
C20 C21 C22 C23 0.5(14) . . . . ?
C21 C22 C23 C24 -0.9(14) . . . . ?
C22 C23 C24 C25 0.4(14) . . . . ?
C23 C24 C25 C20 0.3(13) . . . . ?
C21 C20 C25 C24 -0.6(12) . . . . ?
P1 C20 C25 C24 -178.6(6) . . . . ?
C20 P1 C26 C27 -102.3(8) . . . . ?
C32 P1 C26 C27 5.4(8) . . . . ?
Cu1 P1 C26 C27 133.9(7) . . . . ?
C20 P1 C26 C31 78.1(7) . . . . ?
C32 P1 C26 C31 -174.2(7) . . . . ?
Cu1 P1 C26 C31 -45.8(7) . . . . ?
C31 C26 C27 C28 1.1(13) . . . . ?
P1 C26 C27 C28 -178.5(7) . . . . ?
C26 C27 C28 C29 -2.7(13) . . . . ?
C27 C28 C29 C30 2.0(13) . . . . ?
C28 C29 C30 C31 0.3(13) . . . . ?
C29 C30 C31 C26 -1.8(13) . . . . ?
C27 C26 C31 C30 1.2(13) . . . . ?
P1 C26 C31 C30 -179.2(7) . . . . ?
C20 P1 C32 C33 7.4(8) . . . . ?
C26 P1 C32 C33 -98.7(8) . . . . ?
Cu1 P1 C32 C33 137.6(7) . . . . ?
C20 P1 C32 C37 -167.8(7) . . . . ?
C26 P1 C32 C37 86.1(7) . . . . ?
Cu1 P1 C32 C37 -37.6(8) . . . . ?
C37 C32 C33 C34 -2.6(13) . . . . ?
P1 C32 C33 C34 -178.0(7) . . . . ?
C32 C33 C34 C35 4.0(14) . . . . ?
C33 C34 C35 C36 -3.7(14) . . . . ?
C34 C35 C36 C37 2.3(13) . . . . ?
C35 C36 C37 C32 -1.1(13) . . . . ?
C35 C36 C37 O4 176.7(8) . . . . ?
C33 C32 C37 C36 1.2(12) . . . . ?
P1 C32 C37 C36 176.7(7) . . . . ?
C33 C32 C37 O4 -176.5(7) . . . . ?
P1 C32 C37 O4 -1.0(11) . . . . ?
C36 C37 O4 C38 97.9(9) . . . . ?
C32 C37 O4 C38 -84.3(9) . . . . ?
C37 O4 C38 C39 -40.8(11) . . . . ?
C37 O4 C38 C43 142.6(7) . . . . ?
O4 C38 C39 C40 179.0(7) . . . . ?
C43 C38 C39 C40 -4.6(13) . . . . ?
C38 C39 C40 C41 2.9(13) . . . . ?
C39 C40 C41 C42 -0.6(13) . . . . ?
C40 C41 C42 C43 -0.1(13) . . . . ?
C41 C42 C43 C38 -1.5(12) . . . . ?
C41 C42 C43 P2 -179.8(7) . . . . ?
O4 C38 C43 C42 -179.4(7) . . . . ?
C39 C38 C43 C42 3.9(12) . . . . ?
O4 C38 C43 P2 -1.0(10) . . . . ?
C39 C38 C43 P2 -177.6(7) . . . . ?
C44 P2 C43 C42 -110.0(8) . . . . ?
C50 P2 C43 C42 -3.2(8) . . . . ?
Cu1 P2 C43 C42 121.7(7) . . . . ?
C44 P2 C43 C38 71.7(7) . . . . ?
C50 P2 C43 C38 178.4(6) . . . . ?
Cu1 P2 C43 C38 -56.6(7) . . . . ?
C43 P2 C44 C49 -152.6(7) . . . . ?
C50 P2 C44 C49 99.6(7) . . . . ?
Cu1 P2 C44 C49 -27.8(8) . . . . ?
C43 P2 C44 C45 29.4(8) . . . . ?
C50 P2 C44 C45 -78.5(8) . . . . ?
Cu1 P2 C44 C45 154.1(6) . . . . ?
C49 C44 C45 C46 -1.7(13) . . . . ?
P2 C44 C45 C46 176.4(8) . . . . ?
C44 C45 C46 C47 2.2(15) . . . . ?
C45 C46 C47 C48 -1.7(16) . . . . ?
C46 C47 C48 C49 0.7(15) . . . . ?
C47 C48 C49 C44 -0.2(14) . . . . ?
C45 C44 C49 C48 0.7(13) . . . . ?
P2 C44 C49 C48 -177.5(7) . . . . ?
C44 P2 C50 C51 10.4(8) . . . . ?
C43 P2 C50 C51 -95.4(8) . . . . ?
Cu1 P2 C50 C51 140.5(7) . . . . ?
C44 P2 C50 C55 -165.8(7) . . . . ?
C43 P2 C50 C55 88.4(7) . . . . ?
Cu1 P2 C50 C55 -35.8(8) . . . . ?
C55 C50 C51 C52 1.3(13) . . . . ?
P2 C50 C51 C52 -175.0(8) . . . . ?
C50 C51 C52 C53 -1.4(15) . . . . ?
C51 C52 C53 C54 1.0(15) . . . . ?
C52 C53 C54 C55 -0.5(14) . . . . ?
C53 C54 C55 C50 0.4(13) . . . . ?
C51 C50 C55 C54 -0.7(13) . . . . ?
P2 C50 C55 C54 175.7(7) . . . . ?
C101 C102 O103 C104 -164.9(16) . . . . ?
C102 O103 C104 C105 174.7(15) . . . . ?
C201 C202 O203 C204 174.6(19) . . . . ?
C202 O203 C204 C205 -168.7(19) . . . . ?
C211 C212 O213 C214 144(3) . . . . ?
C212 O213 C214 C215 -112(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.990
_diffrn_reflns_theta_full        25.03
_diffrn_measured_fraction_theta_full 0.990
_refine_diff_density_max         3.199
_refine_diff_density_min         -1.572
_refine_diff_density_rms         0.186
####################################################################### 
# 
# 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_Rebipyqtzcu
_database_code_depnum_ccdc_archive 'CCDC 1422235'
_audit_update_record             
;
2015-10-19 deposited with the CCDC.
2015-10-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C60.67 H45.33 B Cl3.33 Cu F4 N7 O4 P2 Re'
_chemical_formula_weight         1453.03

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'
B B 0.0013 0.0007 '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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 '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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   19.7532(12)
_cell_length_b                   21.2407(13)
_cell_length_c                   21.6526(13)
_cell_angle_alpha                73.361(3)
_cell_angle_beta                 89.462(4)
_cell_angle_gamma                86.973(4)
_cell_volume                     8692.1(9)
_cell_formula_units_Z            6
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9878
_cell_measurement_theta_min      2.224
_cell_measurement_theta_max      25.648

_exptl_crystal_description       prism
_exptl_crystal_colour            pale-yellow
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.666
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4332
_exptl_absorpt_coefficient_mu    2.731
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.6249
_exptl_absorpt_correction_T_max  0.7352
_exptl_absorpt_process_details   
; 
 Data were corrected for Lorentz polarization and absorption
 effects (empirical absorption correction SADABS).
 R(int) =  0.1442 (selected reflections only, before parameter refinement)
 R(int) =  0.0813 (selected reflections only, after parameter refinement)
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            125847
_diffrn_reflns_av_R_equivalents  0.1031
_diffrn_reflns_av_unetI/netI     0.0939
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         0.98
_diffrn_reflns_theta_max         25.03
_reflns_number_total             30668
_reflns_number_gt                20581
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2 (Bruker AXS, 2006)'
_computing_cell_refinement       'APEX2 (Bruker AXS, 2006)'
_computing_data_reduction        'SAINT (Bruker AXS, 2004)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1996)'
_computing_publication_material  'XCIF (Bruker AXS, 2001)'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. The following restraints
 were applied (given as SHELXL lines): 
 isor .01 c102 o2 c111 c222
 isor .01 c303 > cl10
 AFIX 66 on Ph rings
 Some high residual electron densities remain close to the Re atoms 
 (0.85 and 0.76 A from Re(1)) due to absorption effects. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0781P)²+141.5681P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         30668
_refine_ls_number_parameters     2053
_refine_ls_number_restraints     78
_refine_ls_R_factor_all          0.1187
_refine_ls_R_factor_gt           0.0743
_refine_ls_wR_factor_ref         0.2212
_refine_ls_wR_factor_gt          0.1864
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_restrained_S_all      1.084
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Re1 Re 0.79859(2) 0.83718(2) 0.39724(2) 0.02390(13) Uani 1 1 d . . .
Cu1 Cu 0.55840(6) 0.72134(6) 0.58025(7) 0.0213(3) Uani 1 1 d . . .
C3 C 0.8612(6) 0.8571(5) 0.3259(6) 0.024(3) Uani 1 1 d . . .
C1 C 0.8514(6) 0.8858(5) 0.4409(6) 0.025(3) Uani 1 1 d . . .
C2 C 0.7455(7) 0.9189(7) 0.3558(6) 0.035(3) Uani 1 1 d . . .
O3 O 0.8967(4) 0.8661(4) 0.2831(4) 0.036(2) Uani 1 1 d . . .
O1 O 0.8857(5) 0.9110(4) 0.4683(5) 0.045(2) Uani 1 1 d . . .
O2 O 0.7129(4) 0.9648(4) 0.3326(4) 0.040(2) Uani 1 1 d U . .
O4 O 0.4169(4) 0.6655(3) 0.6276(4) 0.0257(18) Uani 1 1 d . . .
N6 N 0.7470(4) 0.7686(5) 0.3600(4) 0.022(2) Uani 1 1 d . . .
N7 N 0.8464(5) 0.7405(5) 0.4450(5) 0.025(2) Uani 1 1 d . . .
N1 N 0.7358(5) 0.8155(5) 0.5352(5) 0.028(2) Uani 1 1 d . . .
N2 N 0.7260(4) 0.8100(4) 0.4748(4) 0.023(2) Uani 1 1 d . . .
N3 N 0.6688(5) 0.7818(4) 0.4700(4) 0.024(2) Uani 1 1 d . . .
N4 N 0.6397(4) 0.7674(4) 0.5283(4) 0.021(2) Uani 1 1 d . . .
N5 N 0.6171(4) 0.7339(4) 0.6560(4) 0.022(2) Uani 1 1 d . . .
C14 C 0.8987(6) 0.7305(6) 0.4869(6) 0.030(3) Uani 1 1 d . . .
H14 H 0.9186 0.7674 0.4945 0.036 Uiso 1 1 calc R . .
C15 C 0.9239(6) 0.6683(6) 0.5188(6) 0.031(3) Uani 1 1 d . . .
H15 H 0.9614 0.6627 0.5473 0.038 Uiso 1 1 calc R . .
C16 C 0.8954(7) 0.6149(6) 0.5099(7) 0.039(3) Uani 1 1 d . . .
H16 H 0.9129 0.5718 0.5316 0.047 Uiso 1 1 calc R . .
C17 C 0.8393(7) 0.6245(6) 0.4678(6) 0.032(3) Uani 1 1 d . . .
H17 H 0.8181 0.5879 0.4609 0.038 Uiso 1 1 calc R . .
C18 C 0.8155(6) 0.6884(6) 0.4368(5) 0.025(3) Uani 1 1 d . . .
C19 C 0.7599(6) 0.7027(6) 0.3882(6) 0.028(3) Uani 1 1 d . . .
C20 C 0.7244(6) 0.6560(7) 0.3708(6) 0.035(3) Uani 1 1 d . . .
H20 H 0.7335 0.6107 0.3922 0.042 Uiso 1 1 calc R . .
C21 C 0.6765(6) 0.6746(6) 0.3232(6) 0.032(3) Uani 1 1 d . . .
H21 H 0.6525 0.6426 0.3107 0.038 Uiso 1 1 calc R . .
C22 C 0.6635(6) 0.7416(7) 0.2932(6) 0.035(3) Uani 1 1 d . . .
H22 H 0.6303 0.7560 0.2600 0.041 Uiso 1 1 calc R . .
C23 C 0.6992(6) 0.7862(6) 0.3125(5) 0.026(3) Uani 1 1 d . . .
H23 H 0.6901 0.8316 0.2916 0.031 Uiso 1 1 calc R . .
C4 C 0.6822(5) 0.7882(5) 0.5659(5) 0.023(2) Uani 1 1 d . . .
C5 C 0.6672(6) 0.7759(5) 0.6348(5) 0.025(3) Uani 1 1 d . . .
C6 C 0.7045(6) 0.8030(5) 0.6745(6) 0.028(3) Uani 1 1 d . . .
H6 H 0.7385 0.8331 0.6573 0.034 Uiso 1 1 calc R . .
C7 C 0.6903(6) 0.7847(6) 0.7393(6) 0.030(3) Uani 1 1 d . . .
H7 H 0.7146 0.8022 0.7677 0.036 Uiso 1 1 calc R . .
C8 C 0.6404(6) 0.7404(6) 0.7630(5) 0.027(3) Uani 1 1 d . . .
C9 C 0.6039(5) 0.7155(5) 0.7204(5) 0.022(2) Uani 1 1 d . . .
C10 C 0.5533(6) 0.6702(6) 0.7435(6) 0.034(3) Uani 1 1 d . . .
H10 H 0.5274 0.6548 0.7145 0.041 Uiso 1 1 calc R . .
C11 C 0.5422(7) 0.6487(7) 0.8089(7) 0.042(3) Uani 1 1 d . . .
H11 H 0.5102 0.6162 0.8250 0.051 Uiso 1 1 calc R . .
C12 C 0.5767(7) 0.6732(7) 0.8518(7) 0.042(3) Uani 1 1 d . . .
H12 H 0.5661 0.6590 0.8963 0.051 Uiso 1 1 calc R . .
C13 C 0.6253(6) 0.7172(6) 0.8311(6) 0.033(3) Uani 1 1 d . . .
H13 H 0.6494 0.7326 0.8612 0.040 Uiso 1 1 calc R . .
P1 P 0.46595(14) 0.79076(14) 0.55566(15) 0.0235(6) Uani 1 1 d . . .
P2 P 0.54062(14) 0.62571(13) 0.56131(14) 0.0204(6) Uani 1 1 d . . .
C24 C 0.4892(4) 0.8553(3) 0.4836(3) 0.027(3) Uani 1 1 d G . .
C25 C 0.4900(4) 0.8421(3) 0.4243(4) 0.031(3) Uani 1 1 d G . .
H25 H 0.4703 0.8038 0.4199 0.037 Uiso 1 1 calc R . .
C26 C 0.5197(4) 0.8851(4) 0.3714(3) 0.032(3) Uani 1 1 d G . .
H26 H 0.5202 0.8761 0.3308 0.038 Uiso 1 1 calc R . .
C27 C 0.5485(4) 0.9412(3) 0.3778(3) 0.035(3) Uani 1 1 d G . .
H27 H 0.5687 0.9706 0.3417 0.042 Uiso 1 1 calc R . .
C28 C 0.5476(4) 0.9544(3) 0.4371(4) 0.038(3) Uani 1 1 d G . .
H28 H 0.5673 0.9927 0.4415 0.045 Uiso 1 1 calc R . .
C29 C 0.5180(4) 0.9114(4) 0.4900(3) 0.035(3) Uani 1 1 d G . .
H29 H 0.5175 0.9204 0.5305 0.042 Uiso 1 1 calc R . .
C30 C 0.4310(3) 0.8337(4) 0.6125(3) 0.025(3) Uani 1 1 d G . .
C31 C 0.4745(3) 0.8467(4) 0.6569(3) 0.027(3) Uani 1 1 d G . .
H31 H 0.5214 0.8343 0.6569 0.032 Uiso 1 1 calc R . .
C32 C 0.4493(3) 0.8778(4) 0.7013(3) 0.028(3) Uani 1 1 d G . .
H32 H 0.4791 0.8867 0.7317 0.034 Uiso 1 1 calc R . .
C33 C 0.3807(4) 0.8960(4) 0.7014(3) 0.033(3) Uani 1 1 d G . .
H33 H 0.3635 0.9173 0.7318 0.039 Uiso 1 1 calc R . .
C34 C 0.3372(3) 0.8830(4) 0.6570(4) 0.037(3) Uani 1 1 d G . .
H34 H 0.2903 0.8954 0.6570 0.045 Uiso 1 1 calc R . .
C35 C 0.3623(3) 0.8518(4) 0.6125(4) 0.038(3) Uani 1 1 d G . .
H35 H 0.3326 0.8429 0.5822 0.045 Uiso 1 1 calc R . .
C36 C 0.3906(3) 0.7538(3) 0.5346(4) 0.025(3) Uani 1 1 d G . .
C37 C 0.3499(4) 0.7844(3) 0.4813(3) 0.034(3) Uani 1 1 d G . .
H37 H 0.3596 0.8270 0.4548 0.040 Uiso 1 1 calc R . .
C38 C 0.2951(4) 0.7526(4) 0.4667(3) 0.040(3) Uani 1 1 d G . .
H38 H 0.2673 0.7735 0.4303 0.048 Uiso 1 1 calc R . .
C39 C 0.2809(3) 0.6903(4) 0.5054(4) 0.035(3) Uani 1 1 d G . .
H39 H 0.2435 0.6686 0.4955 0.041 Uiso 1 1 calc R . .
C40 C 0.3216(4) 0.6597(3) 0.5587(4) 0.034(3) Uani 1 1 d G . .
H40 H 0.3119 0.6171 0.5852 0.041 Uiso 1 1 calc R . .
C41 C 0.3764(3) 0.6915(3) 0.5733(3) 0.028(3) Uani 1 1 d G . .
C42 C 0.4845(3) 0.5700(3) 0.6195(3) 0.025(3) Uani 1 1 d G . .
C43 C 0.5003(3) 0.5027(3) 0.6418(3) 0.029(3) Uani 1 1 d G . .
H43 H 0.5361 0.4834 0.6227 0.034 Uiso 1 1 calc R . .
C44 C 0.4637(4) 0.4637(2) 0.6922(4) 0.029(3) Uani 1 1 d G . .
H44 H 0.4745 0.4178 0.7075 0.035 Uiso 1 1 calc R . .
C45 C 0.4113(4) 0.4920(3) 0.7203(3) 0.034(3) Uani 1 1 d G . .
H45 H 0.3862 0.4653 0.7548 0.041 Uiso 1 1 calc R . .
C46 C 0.3955(3) 0.5592(3) 0.6979(4) 0.034(3) Uani 1 1 d G . .
H46 H 0.3596 0.5785 0.7171 0.041 Uiso 1 1 calc R . .
C47 C 0.4321(4) 0.5982(2) 0.6475(4) 0.027(3) Uani 1 1 d G . .
C48 C 0.5020(3) 0.6385(4) 0.4817(3) 0.024(2) Uani 1 1 d G . .
C49 C 0.5329(3) 0.6814(3) 0.4296(3) 0.028(3) Uani 1 1 d G . .
H49 H 0.5742 0.7000 0.4356 0.033 Uiso 1 1 calc R . .
C50 C 0.5034(3) 0.6972(3) 0.3687(3) 0.029(3) Uani 1 1 d G . .
H50 H 0.5245 0.7265 0.3330 0.035 Uiso 1 1 calc R . .
C51 C 0.4430(3) 0.6701(3) 0.3598(3) 0.025(3) Uani 1 1 d G . .
H51 H 0.4228 0.6808 0.3182 0.030 Uiso 1 1 calc R . .
C52 C 0.4121(3) 0.6272(3) 0.4119(3) 0.027(3) Uani 1 1 d G . .
H52 H 0.3708 0.6086 0.4059 0.033 Uiso 1 1 calc R . .
C53 C 0.4416(3) 0.6114(3) 0.4729(3) 0.026(3) Uani 1 1 d G . .
H53 H 0.4205 0.5821 0.5085 0.031 Uiso 1 1 calc R . .
C54 C 0.6178(3) 0.5742(3) 0.5592(3) 0.023(2) Uani 1 1 d G . .
C55 C 0.6666(4) 0.5706(4) 0.6061(3) 0.030(3) Uani 1 1 d G . .
H55 H 0.6584 0.5930 0.6379 0.036 Uiso 1 1 calc R . .
C56 C 0.7273(3) 0.5343(4) 0.6066(3) 0.033(3) Uani 1 1 d G . .
H56 H 0.7606 0.5319 0.6387 0.039 Uiso 1 1 calc R . .
C57 C 0.7393(3) 0.5015(3) 0.5602(4) 0.030(3) Uani 1 1 d G . .
H57 H 0.7808 0.4767 0.5605 0.036 Uiso 1 1 calc R . .
C58 C 0.6906(4) 0.5051(3) 0.5132(3) 0.027(3) Uani 1 1 d G . .
H58 H 0.6988 0.4827 0.4814 0.033 Uiso 1 1 calc R . .
C59 C 0.6298(3) 0.5415(4) 0.5127(3) 0.029(3) Uani 1 1 d G . .
H59 H 0.5965 0.5439 0.4806 0.034 Uiso 1 1 calc R . .
Re2 Re -0.16299(2) 0.53280(2) 0.25747(2) 0.02397(13) Uani 1 1 d . . .
Cu2 Cu 0.10846(6) 0.60474(6) 0.10391(6) 0.0188(3) Uani 1 1 d . . .
C101 C -0.2313(6) 0.5139(5) 0.3230(5) 0.025(3) Uani 1 1 d . . .
C102 C -0.1196(6) 0.4478(7) 0.2922(6) 0.034(3) Uani 1 1 d U . .
C103 C -0.2206(6) 0.4973(6) 0.2073(6) 0.033(3) Uani 1 1 d . . .
O101 O -0.2732(4) 0.5034(4) 0.3613(4) 0.033(2) Uani 1 1 d . . .
O102 O -0.0946(5) 0.3951(5) 0.3116(5) 0.047(2) Uani 1 1 d . . .
O103 O -0.2584(4) 0.4772(5) 0.1771(4) 0.044(2) Uani 1 1 d . . .
O104 O 0.2555(4) 0.6601(3) 0.0625(4) 0.0224(17) Uani 1 1 d . . .
N101 N -0.1958(5) 0.6359(5) 0.2158(4) 0.025(2) Uani 1 1 d . . .
N102 N -0.1032(5) 0.5867(4) 0.3062(4) 0.023(2) Uani 1 1 d . . .
N103 N -0.0937(4) 0.5655(4) 0.1213(4) 0.022(2) Uani 1 1 d . . .
N104 N -0.0851(5) 0.5572(4) 0.1856(4) 0.023(2) Uani 1 1 d . . .
N105 N -0.0198(5) 0.5643(4) 0.1988(4) 0.024(2) Uani 1 1 d . . .
N106 N 0.0142(5) 0.5776(4) 0.1428(4) 0.021(2) Uani 1 1 d . . .
N107 N 0.0535(4) 0.6076(4) 0.0192(4) 0.021(2) Uani 1 1 d . . .
C104 C -0.0579(6) 0.5587(6) 0.3543(5) 0.027(3) Uani 1 1 d . . .
H104 H -0.0547 0.5121 0.3710 0.033 Uiso 1 1 calc R . .
C105 C -0.0168(6) 0.5948(6) 0.3795(6) 0.033(3) Uani 1 1 d . . .
H105 H 0.0148 0.5735 0.4126 0.039 Uiso 1 1 calc R . .
C106 C -0.0216(6) 0.6621(7) 0.3569(7) 0.038(3) Uani 1 1 d . . .
H106 H 0.0067 0.6880 0.3740 0.045 Uiso 1 1 calc R . .
C107 C -0.0680(7) 0.6916(6) 0.3089(7) 0.039(3) Uani 1 1 d . . .
H107 H -0.0717 0.7382 0.2924 0.047 Uiso 1 1 calc R . .
C108 C -0.1093(6) 0.6535(5) 0.2847(6) 0.026(3) Uani 1 1 d . . .
C109 C -0.1623(6) 0.6806(6) 0.2350(6) 0.030(3) Uani 1 1 d . . .
C110 C -0.1782(7) 0.7486(6) 0.2096(6) 0.038(3) Uani 1 1 d . . .
H110 H -0.1540 0.7798 0.2232 0.045 Uiso 1 1 calc R . .
C111 C -0.2298(7) 0.7690(7) 0.1643(7) 0.043(3) Uani 1 1 d U . .
H111 H -0.2426 0.8145 0.1477 0.052 Uiso 1 1 calc R . .
C112 C -0.2617(6) 0.7246(7) 0.1440(6) 0.042(4) Uani 1 1 d . . .
H112 H -0.2955 0.7385 0.1114 0.050 Uiso 1 1 calc R . .
C113 C -0.2453(6) 0.6581(7) 0.1705(6) 0.035(3) Uani 1 1 d . . .
H113 H -0.2694 0.6271 0.1566 0.042 Uiso 1 1 calc R . .
C114 C -0.0320(6) 0.5789(5) 0.0976(5) 0.024(2) Uani 1 1 d . . .
C115 C -0.0106(6) 0.5917(5) 0.0308(5) 0.023(2) Uani 1 1 d . . .
C116 C -0.0552(6) 0.5867(6) -0.0183(6) 0.032(3) Uani 1 1 d . . .
H116 H -0.1016 0.5787 -0.0092 0.038 Uiso 1 1 calc R . .
C117 C -0.0308(7) 0.5935(7) -0.0778(6) 0.038(3) Uani 1 1 d . . .
H117 H -0.0592 0.5878 -0.1107 0.046 Uiso 1 1 calc R . .
C118 C 0.0378(6) 0.6092(6) -0.0912(6) 0.030(3) Uani 1 1 d . . .
C119 C 0.0773(5) 0.6190(5) -0.0419(5) 0.023(2) Uani 1 1 d . . .
C120 C 0.1449(6) 0.6385(6) -0.0547(6) 0.034(3) Uani 1 1 d . . .
H120 H 0.1715 0.6461 -0.0215 0.041 Uiso 1 1 calc R . .
C121 C 0.1714(7) 0.6464(6) -0.1137(6) 0.039(3) Uani 1 1 d . . .
H121 H 0.2169 0.6589 -0.1217 0.046 Uiso 1 1 calc R . .
C122 C 0.1322(7) 0.6361(6) -0.1641(6) 0.036(3) Uani 1 1 d . . .
H122 H 0.1519 0.6416 -0.2054 0.043 Uiso 1 1 calc R . .
C123 C 0.0665(7) 0.6185(6) -0.1544(6) 0.040(3) Uani 1 1 d . . .
H123 H 0.0402 0.6125 -0.1886 0.047 Uiso 1 1 calc R . .
P3 P 0.12773(14) 0.70182(13) 0.12214(14) 0.0201(6) Uani 1 1 d . . .
P4 P 0.20082(14) 0.53737(14) 0.13650(14) 0.0214(6) Uani 1 1 d . . .
C124 C 0.0513(3) 0.7555(3) 0.1188(3) 0.023(2) Uani 1 1 d G . .
C125 C 0.0063(4) 0.7619(4) 0.0682(3) 0.035(3) Uani 1 1 d G . .
H125 H 0.0157 0.7388 0.0372 0.042 Uiso 1 1 calc R . .
C126 C -0.0525(3) 0.8021(4) 0.0629(3) 0.039(3) Uani 1 1 d G . .
H126 H -0.0833 0.8065 0.0283 0.047 Uiso 1 1 calc R . .
C127 C -0.0662(3) 0.8359(3) 0.1082(4) 0.035(3) Uani 1 1 d G . .
H127 H -0.1064 0.8634 0.1046 0.041 Uiso 1 1 calc R . .
C128 C -0.0212(4) 0.8295(3) 0.1589(3) 0.028(3) Uani 1 1 d G . .
H128 H -0.0306 0.8526 0.1899 0.034 Uiso 1 1 calc R . .
C129 C 0.0375(3) 0.7893(4) 0.1642(3) 0.027(3) Uani 1 1 d G . .
H129 H 0.0683 0.7849 0.1988 0.033 Uiso 1 1 calc R . .
C130 C 0.1614(3) 0.6901(3) 0.2037(2) 0.020(2) Uani 1 1 d G . .
C131 C 0.1288(3) 0.6466(3) 0.2541(3) 0.028(3) Uani 1 1 d G . .
H131 H 0.0905 0.6250 0.2455 0.033 Uiso 1 1 calc R . .
C132 C 0.1521(3) 0.6346(3) 0.3170(3) 0.028(3) Uani 1 1 d G . .
H132 H 0.1298 0.6048 0.3514 0.034 Uiso 1 1 calc R . .
C133 C 0.2081(4) 0.6661(4) 0.3295(2) 0.031(3) Uani 1 1 d G . .
H133 H 0.2240 0.6579 0.3725 0.037 Uiso 1 1 calc R . .
C134 C 0.2407(3) 0.7096(3) 0.2791(3) 0.029(3) Uani 1 1 d G . .
H134 H 0.2790 0.7312 0.2877 0.035 Uiso 1 1 calc R . .
C135 C 0.2174(3) 0.7216(3) 0.2163(3) 0.027(3) Uani 1 1 d G . .
H135 H 0.2397 0.7514 0.1818 0.033 Uiso 1 1 calc R . .
C136 C 0.1865(3) 0.7553(3) 0.0667(3) 0.023(2) Uani 1 1 d G . .
C137 C 0.1716(3) 0.8226(3) 0.0436(4) 0.031(3) Uani 1 1 d G . .
H137 H 0.1346 0.8424 0.0609 0.037 Uiso 1 1 calc R . .
C138 C 0.2110(4) 0.8612(2) -0.0048(4) 0.034(3) Uani 1 1 d G . .
H138 H 0.2008 0.9072 -0.0206 0.041 Uiso 1 1 calc R . .
C139 C 0.2651(4) 0.8323(3) -0.0301(3) 0.037(3) Uani 1 1 d G . .
H139 H 0.2920 0.8586 -0.0632 0.045 Uiso 1 1 calc R . .
C140 C 0.2800(3) 0.7650(3) -0.0070(4) 0.031(3) Uani 1 1 d G . .
H140 H 0.3170 0.7452 -0.0243 0.038 Uiso 1 1 calc R . .
C141 C 0.2406(4) 0.7264(2) 0.0414(3) 0.023(2) Uani 1 1 d G . .
C142 C 0.2696(3) 0.5784(3) 0.1646(3) 0.020(2) Uani 1 1 d G . .
C143 C 0.3024(4) 0.5531(3) 0.2238(3) 0.030(3) Uani 1 1 d G . .
H143 H 0.2882 0.5137 0.2532 0.036 Uiso 1 1 calc R . .
C144 C 0.3559(4) 0.5855(4) 0.2398(3) 0.039(3) Uani 1 1 d G . .
H144 H 0.3783 0.5683 0.2802 0.047 Uiso 1 1 calc R . .
C145 C 0.3766(3) 0.6432(4) 0.1966(3) 0.031(3) Uani 1 1 d G . .
H145 H 0.4132 0.6654 0.2076 0.037 Uiso 1 1 calc R . .
C146 C 0.3438(3) 0.6685(3) 0.1375(3) 0.024(2) Uani 1 1 d G . .
H146 H 0.3580 0.7079 0.1080 0.029 Uiso 1 1 calc R . .
C147 C 0.2903(3) 0.6361(3) 0.1215(3) 0.024(2) Uani 1 1 d G . .
C148 C 0.2449(3) 0.5045(4) 0.0771(3) 0.024(3) Uani 1 1 d G . .
C149 C 0.3149(3) 0.4933(4) 0.0770(3) 0.034(3) Uani 1 1 d G . .
H149 H 0.3417 0.5000 0.1105 0.041 Uiso 1 1 calc R . .
C150 C 0.3456(2) 0.4724(4) 0.0278(4) 0.037(3) Uani 1 1 d G . .
H150 H 0.3934 0.4647 0.0277 0.045 Uiso 1 1 calc R . .
C151 C 0.3063(3) 0.4626(4) -0.0213(3) 0.030(3) Uani 1 1 d G . .
H151 H 0.3273 0.4483 -0.0549 0.036 Uiso 1 1 calc R . .
C152 C 0.2363(3) 0.4738(4) -0.0212(3) 0.030(3) Uani 1 1 d G . .
H152 H 0.2095 0.4672 -0.0547 0.036 Uiso 1 1 calc R . .
C153 C 0.2056(2) 0.4948(4) 0.0280(3) 0.024(3) Uani 1 1 d G . .
H153 H 0.1578 0.5025 0.0281 0.029 Uiso 1 1 calc R . .
C154 C 0.1875(4) 0.4664(3) 0.2064(3) 0.027(3) Uani 1 1 d G . .
C155 C 0.1304(4) 0.4694(3) 0.2437(4) 0.035(3) Uani 1 1 d G . .
H155 H 0.0996 0.5068 0.2320 0.042 Uiso 1 1 calc R . .
C156 C 0.1186(4) 0.4178(4) 0.2983(4) 0.044(4) Uani 1 1 d G . .
H156 H 0.0796 0.4199 0.3238 0.053 Uiso 1 1 calc R . .
C157 C 0.1637(4) 0.3632(3) 0.3155(3) 0.045(4) Uani 1 1 d G . .
H157 H 0.1556 0.3279 0.3528 0.054 Uiso 1 1 calc R . .
C158 C 0.2208(4) 0.3601(3) 0.2782(4) 0.040(3) Uani 1 1 d G . .
H158 H 0.2516 0.3227 0.2899 0.048 Uiso 1 1 calc R . .
C159 C 0.2326(3) 0.4117(4) 0.2236(4) 0.035(3) Uani 1 1 d G . .
H159 H 0.2716 0.4096 0.1981 0.041 Uiso 1 1 calc R . .
Re3 Re 0.47528(2) 0.14804(2) 0.06928(2) 0.02156(12) Uani 1 1 d . . .
Cu3 Cu 0.21219(6) 0.06264(6) 0.23353(6) 0.0187(3) Uani 1 1 d . . .
C201 C 0.5430(6) 0.1713(5) 0.0035(5) 0.023(2) Uani 1 1 d . . .
C202 C 0.5243(6) 0.1954(6) 0.1165(6) 0.029(3) Uani 1 1 d . . .
C203 C 0.4244(5) 0.2285(5) 0.0294(6) 0.024(3) Uani 1 1 d . . .
O201 O 0.5849(4) 0.1828(4) -0.0352(4) 0.034(2) Uani 1 1 d . . .
O202 O 0.5556(5) 0.2218(4) 0.1448(5) 0.040(2) Uani 1 1 d . . .
O203 O 0.3912(4) 0.2757(4) 0.0028(4) 0.041(2) Uani 1 1 d . . .
O204 O 0.0632(4) 0.0200(4) 0.2700(4) 0.0267(18) Uani 1 1 d . . .
N201 N 0.4233(4) 0.0847(4) 0.0260(4) 0.0186(19) Uani 1 1 d . . .
N202 N 0.5177(5) 0.0494(5) 0.1153(4) 0.025(2) Uani 1 1 d . . .
N203 N 0.4152(4) 0.0928(4) 0.2075(4) 0.023(2) Uani 1 1 d . . .
N204 N 0.3995(5) 0.1166(4) 0.1434(4) 0.023(2) Uani 1 1 d . . .
N205 N 0.3335(4) 0.1149(4) 0.1319(4) 0.021(2) Uani 1 1 d . . .
N206 N 0.3041(4) 0.0897(4) 0.1893(4) 0.0193(19) Uani 1 1 d . . .
N207 N 0.2733(4) 0.0414(4) 0.3141(4) 0.022(2) Uani 1 1 d . . .
C204 C 0.5681(6) 0.0363(6) 0.1601(6) 0.031(3) Uani 1 1 d . . .
H204 H 0.5899 0.0718 0.1686 0.037 Uiso 1 1 calc R . .
C205 C 0.5885(7) -0.0277(7) 0.1937(6) 0.040(3) Uani 1 1 d . . .
H205 H 0.6238 -0.0359 0.2250 0.048 Uiso 1 1 calc R . .
C206 C 0.5573(8) -0.0790(7) 0.1813(7) 0.049(4) Uani 1 1 d . . .
H206 H 0.5712 -0.1232 0.2034 0.059 Uiso 1 1 calc R . .
C207 C 0.5052(7) -0.0656(6) 0.1363(6) 0.040(3) Uani 1 1 d . . .
H207 H 0.4826 -0.1006 0.1276 0.047 Uiso 1 1 calc R . .
C208 C 0.4861(6) -0.0007(6) 0.1038(6) 0.027(3) Uani 1 1 d . . .
C209 C 0.4335(5) 0.0185(5) 0.0533(5) 0.023(2) Uani 1 1 d . . .
C210 C 0.3964(6) -0.0269(6) 0.0336(6) 0.034(3) Uani 1 1 d . . .
H210 H 0.4026 -0.0727 0.0544 0.040 Uiso 1 1 calc R . .
C211 C 0.3514(7) -0.0040(7) -0.0161(7) 0.039(3) Uani 1 1 d . . .
H211 H 0.3261 -0.0340 -0.0304 0.047 Uiso 1 1 calc R . .
C212 C 0.3426(6) 0.0614(6) -0.0451(6) 0.032(3) Uani 1 1 d . . .
H212 H 0.3117 0.0772 -0.0802 0.038 Uiso 1 1 calc R . .
C213 C 0.3784(6) 0.1046(6) -0.0238(6) 0.028(3) Uani 1 1 d . . .
H213 H 0.3716 0.1504 -0.0447 0.034 Uiso 1 1 calc R . .
C214 C 0.3545(5) 0.0765(5) 0.2334(5) 0.021(2) Uani 1 1 d . . .
C215 C 0.3383(6) 0.0496(5) 0.3015(5) 0.024(2) Uani 1 1 d . . .
C216 C 0.3899(6) 0.0339(6) 0.3493(6) 0.033(3) Uani 1 1 d . . .
H216 H 0.4363 0.0397 0.3383 0.040 Uiso 1 1 calc R . .
C217 C 0.3701(7) 0.0101(7) 0.4116(7) 0.041(3) Uani 1 1 d . . .
H217 H 0.4033 -0.0001 0.4450 0.049 Uiso 1 1 calc R . .
C218 C 0.3027(6) 0.0004(6) 0.4277(6) 0.035(3) Uani 1 1 d . . .
C219 C 0.2537(6) 0.0156(5) 0.3766(5) 0.024(2) Uani 1 1 d . . .
C220 C 0.1861(6) 0.0022(6) 0.3914(5) 0.030(3) Uani 1 1 d . . .
H220 H 0.1537 0.0109 0.3574 0.036 Uiso 1 1 calc R . .
C221 C 0.1654(7) -0.0232(7) 0.4538(6) 0.044(4) Uani 1 1 d . . .
H221 H 0.1192 -0.0324 0.4628 0.053 Uiso 1 1 calc R . .
C222 C 0.2123(8) -0.0354(8) 0.5040(7) 0.053(4) Uani 1 1 d U . .
H222 H 0.1976 -0.0518 0.5473 0.063 Uiso 1 1 calc R . .
C223 C 0.2785(7) -0.0241(8) 0.4917(7) 0.053(4) Uani 1 1 d . . .
H223 H 0.3096 -0.0327 0.5267 0.064 Uiso 1 1 calc R . .
P5 P 0.12822(14) 0.14003(14) 0.20551(14) 0.0203(6) Uani 1 1 d . . .
P6 P 0.18794(14) -0.03238(14) 0.21398(14) 0.0204(6) Uani 1 1 d . . .
C224 C 0.1566(4) 0.2080(3) 0.1388(3) 0.026(3) Uani 1 1 d G . .
C225 C 0.1752(4) 0.1929(3) 0.0824(3) 0.030(3) Uani 1 1 d G . .
H225 H 0.1666 0.1510 0.0775 0.036 Uiso 1 1 calc R . .
C226 C 0.2066(4) 0.2390(4) 0.0332(3) 0.037(3) Uani 1 1 d G . .
H226 H 0.2193 0.2287 -0.0053 0.045 Uiso 1 1 calc R . .
C227 C 0.2192(4) 0.3003(3) 0.0404(3) 0.034(3) Uani 1 1 d G . .
H227 H 0.2406 0.3319 0.0067 0.040 Uiso 1 1 calc R . .
C228 C 0.2006(4) 0.3155(3) 0.0967(4) 0.037(3) Uani 1 1 d G . .
H228 H 0.2092 0.3574 0.1016 0.045 Uiso 1 1 calc R . .
C229 C 0.1692(4) 0.2693(3) 0.1459(3) 0.028(3) Uani 1 1 d G . .
H229 H 0.1565 0.2797 0.1844 0.034 Uiso 1 1 calc R . .
C230 C 0.0905(4) 0.1808(3) 0.2625(3) 0.024(3) Uani 1 1 d G . .
C231 C 0.1190(3) 0.1658(3) 0.3238(3) 0.027(3) Uani 1 1 d G . .
H231 H 0.1570 0.1354 0.3350 0.032 Uiso 1 1 calc R . .
C232 C 0.0918(4) 0.1953(4) 0.3688(3) 0.042(3) Uani 1 1 d G . .
H232 H 0.1112 0.1850 0.4107 0.051 Uiso 1 1 calc R . .
C233 C 0.0361(4) 0.2398(4) 0.3524(4) 0.044(4) Uani 1 1 d G . .
H233 H 0.0175 0.2599 0.3832 0.053 Uiso 1 1 calc R . .
C234 C 0.0077(3) 0.2548(4) 0.2911(4) 0.038(3) Uani 1 1 d G . .
H234 H -0.0303 0.2852 0.2800 0.046 Uiso 1 1 calc R . .
C235 C 0.0349(4) 0.2253(4) 0.2462(3) 0.032(3) Uani 1 1 d G . .
H235 H 0.0154 0.2356 0.2043 0.038 Uiso 1 1 calc R . .
C236 C 0.0531(3) 0.1099(3) 0.1750(3) 0.028(3) Uani 1 1 d G . .
C237 C 0.0208(4) 0.1437(3) 0.1174(3) 0.035(3) Uani 1 1 d G . .
H237 H 0.0371 0.1842 0.0920 0.042 Uiso 1 1 calc R . .
C238 C -0.0352(4) 0.1180(4) 0.0968(3) 0.039(3) Uani 1 1 d G . .
H238 H -0.0573 0.1410 0.0574 0.047 Uiso 1 1 calc R . .
C239 C -0.0590(3) 0.0586(4) 0.1339(4) 0.038(3) Uani 1 1 d G . .
H239 H -0.0973 0.0410 0.1199 0.046 Uiso 1 1 calc R . .
C240 C -0.0267(3) 0.0249(3) 0.1916(3) 0.026(3) Uani 1 1 d G . .
H240 H -0.0429 -0.0157 0.2169 0.031 Uiso 1 1 calc R . .
C241 C 0.0294(3) 0.0505(3) 0.2121(3) 0.023(2) Uani 1 1 d G . .
C242 C 0.1239(3) -0.0806(3) 0.2678(3) 0.021(2) Uani 1 1 d G . .
C243 C 0.1339(3) -0.1484(3) 0.2925(4) 0.031(3) Uani 1 1 d G . .
H243 H 0.1703 -0.1709 0.2773 0.037 Uiso 1 1 calc R . .
C244 C 0.0907(4) -0.1833(2) 0.3395(4) 0.038(3) Uani 1 1 d G . .
H244 H 0.0976 -0.2297 0.3564 0.045 Uiso 1 1 calc R . .
C245 C 0.0375(4) -0.1505(3) 0.3617(4) 0.048(4) Uani 1 1 d G . .
H245 H 0.0079 -0.1743 0.3938 0.058 Uiso 1 1 calc R . .
C246 C 0.0274(3) -0.0826(3) 0.3370(4) 0.036(3) Uani 1 1 d G . .
H246 H -0.0090 -0.0601 0.3522 0.044 Uiso 1 1 calc R . .
C247 C 0.0706(4) -0.0477(2) 0.2900(4) 0.028(3) Uani 1 1 d G . .
C248 C 0.1561(3) -0.0198(4) 0.1324(2) 0.023(2) Uani 1 1 d G . .
C249 C 0.1919(3) 0.0204(3) 0.0821(3) 0.023(2) Uani 1 1 d G . .
H249 H 0.2322 0.0388 0.0909 0.028 Uiso 1 1 calc R . .
C250 C 0.1687(3) 0.0336(3) 0.0191(3) 0.027(3) Uani 1 1 d G . .
H250 H 0.1932 0.0611 -0.0153 0.033 Uiso 1 1 calc R . .
C251 C 0.1097(3) 0.0066(4) 0.0062(2) 0.026(3) Uani 1 1 d G . .
H251 H 0.0939 0.0156 -0.0369 0.032 Uiso 1 1 calc R . .
C252 C 0.0739(3) -0.0336(3) 0.0565(3) 0.031(3) Uani 1 1 d G . .
H252 H 0.0336 -0.0520 0.0477 0.037 Uiso 1 1 calc R . .
C253 C 0.0970(3) -0.0468(3) 0.1196(3) 0.025(3) Uani 1 1 d G . .
H253 H 0.0725 -0.0743 0.1539 0.030 Uiso 1 1 calc R . .
C254 C 0.2620(3) -0.0904(3) 0.2215(3) 0.023(2) Uani 1 1 d G . .
C255 C 0.2990(4) -0.1062(4) 0.2786(3) 0.031(3) Uani 1 1 d G . .
H255 H 0.2842 -0.0893 0.3129 0.038 Uiso 1 1 calc R . .
C256 C 0.3577(4) -0.1467(4) 0.2856(3) 0.035(3) Uani 1 1 d G . .
H256 H 0.3831 -0.1575 0.3247 0.043 Uiso 1 1 calc R . .
C257 C 0.3794(3) -0.1715(3) 0.2355(4) 0.036(3) Uani 1 1 d G . .
H257 H 0.4195 -0.1992 0.2403 0.044 Uiso 1 1 calc R . .
C258 C 0.3424(4) -0.1557(3) 0.1784(3) 0.031(3) Uani 1 1 d G . .
H258 H 0.3572 -0.1726 0.1441 0.037 Uiso 1 1 calc R . .
C259 C 0.2837(3) -0.1152(4) 0.1713(3) 0.026(3) Uani 1 1 d G . .
H259 H 0.2583 -0.1044 0.1323 0.031 Uiso 1 1 calc R . .
C301 C 0.9366(10) 0.0927(10) 0.3536(10) 0.083(6) Uani 1 1 d . . .
H30A H 0.9683 0.1068 0.3171 0.100 Uiso 1 1 calc R . .
H30B H 0.9134 0.1328 0.3602 0.100 Uiso 1 1 calc R . .
Cl1 Cl 0.9826(3) 0.0512(3) 0.4231(3) 0.0868(15) Uani 1 1 d . . .
Cl2 Cl 0.8746(2) 0.0427(2) 0.3333(2) 0.0735(13) Uani 1 1 d . . .
C302 C 0.5059(11) 0.3992(9) 0.9243(10) 0.084(6) Uani 1 1 d . . .
H30C H 0.5363 0.3922 0.8899 0.101 Uiso 1 1 calc R . .
H30D H 0.4648 0.3747 0.9237 0.101 Uiso 1 1 calc R . .
Cl3 Cl 0.4827(3) 0.4806(3) 0.9062(3) 0.0963(18) Uani 1 1 d . . .
Cl4 Cl 0.5470(3) 0.3659(2) 0.9988(2) 0.0761(13) Uani 1 1 d . . .
C303 C 0.8099(10) 0.1492(11) 0.1791(11) 0.091(6) Uani 1 1 d U . .
H30E H 0.8211 0.1490 0.1345 0.109 Uiso 1 1 calc R . .
H30F H 0.8111 0.1029 0.2062 0.109 Uiso 1 1 calc R . .
Cl5 Cl 0.3634(3) 0.6412(3) 0.8475(4) 0.116(2) Uani 1 1 d U . .
Cl6 Cl 0.8712(4) 0.1901(3) 0.2068(4) 0.114(2) Uani 1 1 d U . .
C304 C 0.3589(14) 0.7012(14) 0.7716(13) 0.125(9) Uani 1 1 d U . .
H30G H 0.3599 0.7453 0.7783 0.150 Uiso 1 1 calc R . .
H30H H 0.3994 0.6950 0.7463 0.150 Uiso 1 1 calc R . .
Cl7 Cl 0.7287(3) 0.1832(3) 0.1797(3) 0.1031(19) Uani 1 1 d U . .
Cl8 Cl 0.2869(3) 0.6984(4) 0.7274(4) 0.120(2) Uani 1 1 d U . .
C305 C 0.1316(18) 0.7392(18) 0.5671(17) 0.170(13) Uani 1 1 d U . .
H30I H 0.1030 0.7029 0.5898 0.203 Uiso 1 1 calc R . .
H30J H 0.1649 0.7223 0.5405 0.203 Uiso 1 1 calc R . .
Cl9 Cl 0.1717(6) 0.7679(6) 0.6204(6) 0.197(4) Uani 1 1 d U . .
Cl10 Cl 0.0795(7) 0.8070(6) 0.5167(6) 0.224(5) Uani 1 1 d U . .
B1 B 0.1094(7) 0.5877(7) 0.5132(6) 0.026(3) Uani 1 1 d . . .
F1 F 0.1074(5) 0.6466(4) 0.4653(4) 0.064(3) Uani 1 1 d . . .
F2 F 0.1691(4) 0.5760(5) 0.5469(5) 0.067(3) Uani 1 1 d . . .
F3 F 0.1007(4) 0.5367(4) 0.4861(5) 0.059(2) Uani 1 1 d . . .
F4 F 0.0573(4) 0.5881(4) 0.5547(4) 0.061(3) Uani 1 1 d . . .
B2 B 0.4499(7) 0.2714(7) 0.8360(6) 0.029(3) Uani 1 1 d . . .
F5 F 0.4080(5) 0.3290(4) 0.8157(5) 0.074(3) Uani 1 1 d . . .
F6 F 0.4945(5) 0.2770(5) 0.8814(4) 0.075(3) Uani 1 1 d . . .
F7 F 0.4105(4) 0.2182(4) 0.8557(4) 0.057(2) Uani 1 1 d . . .
F8 F 0.4845(5) 0.2683(6) 0.7816(5) 0.074(3) Uani 1 1 d . . .
B3 B 0.7755(8) 0.9647(8) 0.1722(7) 0.037(4) Uani 1 1 d . . .
F9 F 0.7354(4) 0.9126(4) 0.2011(4) 0.047(2) Uani 1 1 d . . .
F10 F 0.8088(4) 0.9859(4) 0.2175(4) 0.049(2) Uani 1 1 d . . .
F11 F 0.7338(5) 1.0170(4) 0.1360(5) 0.074(3) Uani 1 1 d . . .
F12 F 0.8194(5) 0.9472(5) 0.1309(5) 0.076(3) 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
Re1 C3 1.933(12) . ?
Re1 C1 1.934(13) . ?
Re1 C2 1.963(14) . ?
Re1 N6 2.157(9) . ?
Re1 N2 2.167(9) . ?
Re1 N7 2.186(10) . ?
Cu1 N4 2.075(9) . ?
Cu1 N5 2.103(9) . ?
Cu1 P2 2.230(3) . ?
Cu1 P1 2.253(3) . ?
C3 O3 1.136(13) . ?
C1 O1 1.151(14) . ?
C2 O2 1.130(15) . ?
O4 C41 1.387(9) . ?
O4 C47 1.387(9) . ?
N6 C23 1.362(14) . ?
N6 C19 1.368(15) . ?
N7 C18 1.346(14) . ?
N7 C14 1.349(15) . ?
N1 C4 1.317(14) . ?
N1 N2 1.362(13) . ?
N2 N3 1.326(12) . ?
N3 N4 1.341(12) . ?
N4 C4 1.349(14) . ?
N5 C5 1.355(14) . ?
N5 C9 1.364(14) . ?
C14 C15 1.372(16) . ?
C14 H14 0.9500 . ?
C15 C16 1.354(18) . ?
C15 H15 0.9500 . ?
C16 C17 1.410(18) . ?
C16 H16 0.9500 . ?
C17 C18 1.391(16) . ?
C17 H17 0.9500 . ?
C18 C19 1.487(17) . ?
C19 C20 1.381(17) . ?
C20 C21 1.364(17) . ?
C20 H20 0.9500 . ?
C21 C22 1.396(18) . ?
C21 H21 0.9500 . ?
C22 C23 1.366(17) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C4 C5 1.469(15) . ?
C5 C6 1.399(16) . ?
C6 C7 1.374(17) . ?
C6 H6 0.9500 . ?
C7 C8 1.390(17) . ?
C7 H7 0.9500 . ?
C8 C9 1.410(16) . ?
C8 C13 1.448(16) . ?
C9 C10 1.410(16) . ?
C10 C11 1.377(17) . ?
C10 H10 0.9500 . ?
C11 C12 1.39(2) . ?
C11 H11 0.9500 . ?
C12 C13 1.358(19) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
P1 C24 1.832(6) . ?
P1 C30 1.839(6) . ?
P1 C36 1.839(6) . ?
P2 C48 1.834(6) . ?
P2 C54 1.837(5) . ?
P2 C42 1.864(6) . ?
C24 C25 1.3900 . ?
C24 C29 1.3900 . ?
C25 C26 1.3900 . ?
C25 H25 0.9500 . ?
C26 C27 1.3900 . ?
C26 H26 0.9500 . ?
C27 C28 1.3900 . ?
C27 H27 0.9500 . ?
C28 C29 1.3900 . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
C30 C31 1.3900 . ?
C30 C35 1.3900 . ?
C31 C32 1.3900 . ?
C31 H31 0.9500 . ?
C32 C33 1.3900 . ?
C32 H32 0.9500 . ?
C33 C34 1.3900 . ?
C33 H33 0.9500 . ?
C34 C35 1.3900 . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?
C36 C37 1.3900 . ?
C36 C41 1.3900 . ?
C37 C38 1.3900 . ?
C37 H37 0.9500 . ?
C38 C39 1.3900 . ?
C38 H38 0.9500 . ?
C39 C40 1.3900 . ?
C39 H39 0.9500 . ?
C40 C41 1.3900 . ?
C40 H40 0.9500 . ?
C42 C43 1.3900 . ?
C42 C47 1.3900 . ?
C43 C44 1.3900 . ?
C43 H43 0.9500 . ?
C44 C45 1.3900 . ?
C44 H44 0.9500 . ?
C45 C46 1.3900 . ?
C45 H45 0.9500 . ?
C46 C47 1.3900 . ?
C46 H46 0.9500 . ?
C48 C49 1.3900 . ?
C48 C53 1.3900 . ?
C49 C50 1.3900 . ?
C49 H49 0.9500 . ?
C50 C51 1.3900 . ?
C50 H50 0.9500 . ?
C51 C52 1.3900 . ?
C51 H51 0.9500 . ?
C52 C53 1.3900 . ?
C52 H52 0.9500 . ?
C53 H53 0.9500 . ?
C54 C55 1.3900 . ?
C54 C59 1.3900 . ?
C55 C56 1.3900 . ?
C55 H55 0.9500 . ?
C56 C57 1.3900 . ?
C56 H56 0.9500 . ?
C57 C58 1.3900 . ?
C57 H57 0.9500 . ?
C58 C59 1.3900 . ?
C58 H58 0.9500 . ?
C59 H59 0.9500 . ?
Re2 C103 1.905(13) . ?
Re2 C102 1.906(14) . ?
Re2 C101 1.921(12) . ?
Re2 N104 2.153(9) . ?
Re2 N102 2.163(9) . ?
Re2 N101 2.182(9) . ?
Cu2 N106 2.078(9) . ?
Cu2 N107 2.124(9) . ?
Cu2 P4 2.246(3) . ?
Cu2 P3 2.259(3) . ?
C101 O101 1.150(13) . ?
C102 O102 1.161(15) . ?
C103 O103 1.170(15) . ?
O104 C141 1.367(8) . ?
O104 C147 1.403(8) . ?
N101 C109 1.344(15) . ?
N101 C113 1.358(15) . ?
N102 C104 1.358(14) . ?
N102 C108 1.359(14) . ?
N103 C114 1.330(14) . ?
N103 N104 1.364(12) . ?
N104 N105 1.349(13) . ?
N105 N106 1.345(12) . ?
N106 C114 1.338(14) . ?
N107 C115 1.332(13) . ?
N107 C119 1.359(14) . ?
C104 C105 1.364(17) . ?
C104 H104 0.9500 . ?
C105 C106 1.370(18) . ?
C105 H105 0.9500 . ?
C106 C107 1.377(19) . ?
C106 H106 0.9500 . ?
C107 C108 1.386(18) . ?
C107 H107 0.9500 . ?
C108 C109 1.479(17) . ?
C109 C110 1.410(17) . ?
C110 C111 1.385(19) . ?
C110 H110 0.9500 . ?
C111 C112 1.34(2) . ?
C111 H111 0.9500 . ?
C112 C113 1.385(18) . ?
C112 H112 0.9500 . ?
C113 H113 0.9500 . ?
C114 C115 1.457(15) . ?
C115 C116 1.416(16) . ?
C116 C117 1.342(17) . ?
C116 H116 0.9500 . ?
C117 C118 1.419(17) . ?
C117 H117 0.9500 . ?
C118 C119 1.398(16) . ?
C118 C123 1.440(17) . ?
C119 C120 1.422(16) . ?
C120 C121 1.345(17) . ?
C120 H120 0.9500 . ?
C121 C122 1.417(18) . ?
C121 H121 0.9500 . ?
C122 C123 1.368(18) . ?
C122 H122 0.9500 . ?
C123 H123 0.9500 . ?
P3 C124 1.833(5) . ?
P3 C130 1.838(6) . ?
P3 C136 1.846(6) . ?
P4 C148 1.824(6) . ?
P4 C154 1.834(6) . ?
P4 C142 1.849(6) . ?
C124 C125 1.3900 . ?
C124 C129 1.3900 . ?
C125 C126 1.3900 . ?
C125 H125 0.9500 . ?
C126 C127 1.3900 . ?
C126 H126 0.9500 . ?
C127 C128 1.3900 . ?
C127 H127 0.9500 . ?
C128 C129 1.3900 . ?
C128 H128 0.9500 . ?
C129 H129 0.9500 . ?
C130 C131 1.3900 . ?
C130 C135 1.3900 . ?
C131 C132 1.3900 . ?
C131 H131 0.9500 . ?
C132 C133 1.3900 . ?
C132 H132 0.9500 . ?
C133 C134 1.3900 . ?
C133 H133 0.9500 . ?
C134 C135 1.3900 . ?
C134 H134 0.9500 . ?
C135 H135 0.9500 . ?
C136 C137 1.3900 . ?
C136 C141 1.3900 . ?
C137 C138 1.3900 . ?
C137 H137 0.9500 . ?
C138 C139 1.3900 . ?
C138 H138 0.9500 . ?
C139 C140 1.3900 . ?
C139 H139 0.9500 . ?
C140 C141 1.3900 . ?
C140 H140 0.9500 . ?
C142 C143 1.3900 . ?
C142 C147 1.3900 . ?
C143 C144 1.3900 . ?
C143 H143 0.9500 . ?
C144 C145 1.3900 . ?
C144 H144 0.9500 . ?
C145 C146 1.3900 . ?
C145 H145 0.9500 . ?
C146 C147 1.3900 . ?
C146 H146 0.9500 . ?
C148 C149 1.3900 . ?
C148 C153 1.3900 . ?
C149 C150 1.3900 . ?
C149 H149 0.9500 . ?
C150 C151 1.3900 . ?
C150 H150 0.9500 . ?
C151 C152 1.3900 . ?
C151 H151 0.9500 . ?
C152 C153 1.3900 . ?
C152 H152 0.9500 . ?
C153 H153 0.9500 . ?
C154 C155 1.3900 . ?
C154 C159 1.3900 . ?
C155 C156 1.3900 . ?
C155 H155 0.9500 . ?
C156 C157 1.3900 . ?
C156 H156 0.9500 . ?
C157 C158 1.3900 . ?
C157 H157 0.9500 . ?
C158 C159 1.3900 . ?
C158 H158 0.9500 . ?
C159 H159 0.9500 . ?
Re3 C203 1.914(12) . ?
Re3 C201 1.923(12) . ?
Re3 C202 1.926(14) . ?
Re3 N201 2.151(9) . ?
Re3 N204 2.171(9) . ?
Re3 N202 2.173(9) . ?
Cu3 N207 2.059(9) . ?
Cu3 N206 2.076(8) . ?
Cu3 P5 2.232(3) . ?
Cu3 P6 2.253(3) . ?
C201 O201 1.155(13) . ?
C202 O202 1.145(15) . ?
C203 O203 1.173(14) . ?
O204 C247 1.378(9) . ?
O204 C241 1.394(9) . ?
N201 C213 1.358(14) . ?
N201 C209 1.365(14) . ?
N202 C208 1.345(15) . ?
N202 C204 1.357(15) . ?
N203 C214 1.338(13) . ?
N203 N204 1.366(13) . ?
N204 N205 1.333(12) . ?
N205 N206 1.344(12) . ?
N206 C214 1.349(13) . ?
N207 C215 1.319(14) . ?
N207 C219 1.368(14) . ?
C204 C205 1.385(18) . ?
C204 H204 0.9500 . ?
C205 C206 1.37(2) . ?
C205 H205 0.9500 . ?
C206 C207 1.39(2) . ?
C206 H206 0.9500 . ?
C207 C208 1.391(17) . ?
C207 H207 0.9500 . ?
C208 C209 1.471(16) . ?
C209 C210 1.401(16) . ?
C210 C211 1.363(19) . ?
C210 H210 0.9500 . ?
C211 C212 1.352(18) . ?
C211 H211 0.9500 . ?
C212 C213 1.370(17) . ?
C212 H212 0.9500 . ?
C213 H213 0.9500 . ?
C214 C215 1.460(15) . ?
C215 C216 1.418(15) . ?
C216 C217 1.360(18) . ?
C216 H216 0.9500 . ?
C217 C218 1.382(18) . ?
C217 H217 0.9500 . ?
C218 C223 1.422(18) . ?
C218 C219 1.431(16) . ?
C219 C220 1.395(16) . ?
C220 C221 1.371(16) . ?
C220 H220 0.9500 . ?
C221 C222 1.39(2) . ?
C221 H221 0.9500 . ?
C222 C223 1.35(2) . ?
C222 H222 0.9500 . ?
C223 H223 0.9500 . ?
P5 C230 1.832(6) . ?
P5 C224 1.834(6) . ?
P5 C236 1.846(6) . ?
P6 C248 1.822(5) . ?
P6 C254 1.840(6) . ?
P6 C242 1.852(6) . ?
C224 C225 1.3900 . ?
C224 C229 1.3900 . ?
C225 C226 1.3900 . ?
C225 H225 0.9500 . ?
C226 C227 1.3900 . ?
C226 H226 0.9500 . ?
C227 C228 1.3900 . ?
C227 H227 0.9500 . ?
C228 C229 1.3900 . ?
C228 H228 0.9500 . ?
C229 H229 0.9500 . ?
C230 C231 1.3900 . ?
C230 C235 1.3900 . ?
C231 C232 1.3900 . ?
C231 H231 0.9500 . ?
C232 C233 1.3900 . ?
C232 H232 0.9500 . ?
C233 C234 1.3900 . ?
C233 H233 0.9500 . ?
C234 C235 1.3900 . ?
C234 H234 0.9500 . ?
C235 H235 0.9500 . ?
C236 C237 1.3900 . ?
C236 C241 1.3900 . ?
C237 C238 1.3900 . ?
C237 H237 0.9500 . ?
C238 C239 1.3900 . ?
C238 H238 0.9500 . ?
C239 C240 1.3900 . ?
C239 H239 0.9500 . ?
C240 C241 1.3900 . ?
C240 H240 0.9500 . ?
C242 C243 1.3900 . ?
C242 C247 1.3900 . ?
C243 C244 1.3900 . ?
C243 H243 0.9500 . ?
C244 C245 1.3900 . ?
C244 H244 0.9500 . ?
C245 C246 1.3900 . ?
C245 H245 0.9500 . ?
C246 C247 1.3900 . ?
C246 H246 0.9500 . ?
C248 C249 1.3900 . ?
C248 C253 1.3900 . ?
C249 C250 1.3900 . ?
C249 H249 0.9500 . ?
C250 C251 1.3900 . ?
C250 H250 0.9500 . ?
C251 C252 1.3900 . ?
C251 H251 0.9500 . ?
C252 C253 1.3900 . ?
C252 H252 0.9500 . ?
C253 H253 0.9500 . ?
C254 C255 1.3900 . ?
C254 C259 1.3900 . ?
C255 C256 1.3900 . ?
C255 H255 0.9500 . ?
C256 C257 1.3900 . ?
C256 H256 0.9500 . ?
C257 C258 1.3900 . ?
C257 H257 0.9500 . ?
C258 C259 1.3900 . ?
C258 H258 0.9500 . ?
C259 H259 0.9500 . ?
C301 Cl1 1.75(2) . ?
C301 Cl2 1.801(19) . ?
C301 H30A 0.9900 . ?
C301 H30B 0.9900 . ?
C302 Cl3 1.698(18) . ?
C302 Cl4 1.75(2) . ?
C302 H30C 0.9900 . ?
C302 H30D 0.9900 . ?
C303 Cl7 1.73(2) . ?
C303 Cl6 1.73(2) . ?
C303 H30E 0.9900 . ?
C303 H30F 0.9900 . ?
Cl5 C304 1.77(3) . ?
C304 Cl8 1.73(3) . ?
C304 H30G 0.9900 . ?
C304 H30H 0.9900 . ?
C305 Cl9 1.68(3) . ?
C305 Cl10 1.81(3) . ?
C305 H30I 0.9900 . ?
C305 H30J 0.9900 . ?
B1 F4 1.362(15) . ?
B1 F2 1.367(15) . ?
B1 F1 1.376(15) . ?
B1 F3 1.389(16) . ?
B2 F6 1.362(16) . ?
B2 F7 1.370(16) . ?
B2 F8 1.372(16) . ?
B2 F5 1.402(16) . ?
B3 F12 1.355(18) . ?
B3 F10 1.376(16) . ?
B3 F9 1.390(16) . ?
B3 F11 1.394(18) . ?

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
C3 Re1 C1 89.9(5) . . ?
C3 Re1 C2 89.4(5) . . ?
C1 Re1 C2 88.9(5) . . ?
C3 Re1 N6 92.7(4) . . ?
C1 Re1 N6 170.5(4) . . ?
C2 Re1 N6 100.3(5) . . ?
C3 Re1 N2 176.3(4) . . ?
C1 Re1 N2 93.7(4) . . ?
C2 Re1 N2 91.7(4) . . ?
N6 Re1 N2 83.6(3) . . ?
C3 Re1 N7 95.1(4) . . ?
C1 Re1 N7 96.1(4) . . ?
C2 Re1 N7 173.3(4) . . ?
N6 Re1 N7 74.5(3) . . ?
N2 Re1 N7 83.5(3) . . ?
N4 Cu1 N5 80.2(4) . . ?
N4 Cu1 P2 112.1(3) . . ?
N5 Cu1 P2 125.8(3) . . ?
N4 Cu1 P1 108.4(3) . . ?
N5 Cu1 P1 113.8(3) . . ?
P2 Cu1 P1 111.26(12) . . ?
O3 C3 Re1 176.5(10) . . ?
O1 C1 Re1 175.4(10) . . ?
O2 C2 Re1 177.6(11) . . ?
C41 O4 C47 118.7(7) . . ?
C23 N6 C19 116.9(10) . . ?
C23 N6 Re1 124.5(8) . . ?
C19 N6 Re1 118.4(7) . . ?
C18 N7 C14 119.5(10) . . ?
C18 N7 Re1 116.0(7) . . ?
C14 N7 Re1 124.0(8) . . ?
C4 N1 N2 102.1(9) . . ?
N3 N2 N1 112.2(8) . . ?
N3 N2 Re1 123.5(7) . . ?
N1 N2 Re1 124.2(7) . . ?
N2 N3 N4 106.9(9) . . ?
N3 N4 C4 105.4(9) . . ?
N3 N4 Cu1 142.9(7) . . ?
C4 N4 Cu1 111.6(7) . . ?
C5 N5 C9 117.7(10) . . ?
C5 N5 Cu1 112.6(7) . . ?
C9 N5 Cu1 128.5(7) . . ?
N7 C14 C15 121.5(12) . . ?
N7 C14 H14 119.3 . . ?
C15 C14 H14 119.3 . . ?
C16 C15 C14 120.4(12) . . ?
C16 C15 H15 119.8 . . ?
C14 C15 H15 119.8 . . ?
C15 C16 C17 118.8(12) . . ?
C15 C16 H16 120.6 . . ?
C17 C16 H16 120.6 . . ?
C18 C17 C16 118.7(11) . . ?
C18 C17 H17 120.7 . . ?
C16 C17 H17 120.7 . . ?
N7 C18 C17 121.0(11) . . ?
N7 C18 C19 116.8(10) . . ?
C17 C18 C19 121.9(11) . . ?
N6 C19 C20 121.7(11) . . ?
N6 C19 C18 113.0(10) . . ?
C20 C19 C18 125.3(11) . . ?
C21 C20 C19 120.5(12) . . ?
C21 C20 H20 119.8 . . ?
C19 C20 H20 119.8 . . ?
C20 C21 C22 118.6(12) . . ?
C20 C21 H21 120.7 . . ?
C22 C21 H21 120.7 . . ?
C23 C22 C21 118.9(12) . . ?
C23 C22 H22 120.5 . . ?
C21 C22 H22 120.5 . . ?
N6 C23 C22 123.3(11) . . ?
N6 C23 H23 118.3 . . ?
C22 C23 H23 118.3 . . ?
N1 C4 N4 113.5(10) . . ?
N1 C4 C5 127.1(10) . . ?
N4 C4 C5 119.3(10) . . ?
N5 C5 C6 124.1(10) . . ?
N5 C5 C4 113.9(10) . . ?
C6 C5 C4 121.9(10) . . ?
C7 C6 C5 117.8(11) . . ?
C7 C6 H6 121.1 . . ?
C5 C6 H6 121.1 . . ?
C6 C7 C8 119.8(11) . . ?
C6 C7 H7 120.1 . . ?
C8 C7 H7 120.1 . . ?
C7 C8 C9 119.8(11) . . ?
C7 C8 C13 122.2(12) . . ?
C9 C8 C13 117.9(11) . . ?
N5 C9 C8 120.8(10) . . ?
N5 C9 C10 118.4(11) . . ?
C8 C9 C10 120.8(11) . . ?
C11 C10 C9 118.6(13) . . ?
C11 C10 H10 120.7 . . ?
C9 C10 H10 120.7 . . ?
C10 C11 C12 121.7(13) . . ?
C10 C11 H11 119.2 . . ?
C12 C11 H11 119.2 . . ?
C13 C12 C11 121.1(12) . . ?
C13 C12 H12 119.4 . . ?
C11 C12 H12 119.4 . . ?
C12 C13 C8 119.7(12) . . ?
C12 C13 H13 120.1 . . ?
C8 C13 H13 120.1 . . ?
C24 P1 C30 106.0(4) . . ?
C24 P1 C36 107.0(4) . . ?
C30 P1 C36 102.0(4) . . ?
C24 P1 Cu1 105.1(3) . . ?
C30 P1 Cu1 121.6(3) . . ?
C36 P1 Cu1 114.3(3) . . ?
C48 P2 C54 103.8(3) . . ?
C48 P2 C42 105.7(3) . . ?
C54 P2 C42 104.3(3) . . ?
C48 P2 Cu1 111.2(3) . . ?
C54 P2 Cu1 114.7(3) . . ?
C42 P2 Cu1 116.0(3) . . ?
C25 C24 C29 120.0 . . ?
C25 C24 P1 119.1(4) . . ?
C29 C24 P1 119.7(4) . . ?
C26 C25 C24 120.0 . . ?
C26 C25 H25 120.0 . . ?
C24 C25 H25 120.0 . . ?
C27 C26 C25 120.0 . . ?
C27 C26 H26 120.0 . . ?
C25 C26 H26 120.0 . . ?
C28 C27 C26 120.0 . . ?
C28 C27 H27 120.0 . . ?
C26 C27 H27 120.0 . . ?
C27 C28 C29 120.0 . . ?
C27 C28 H28 120.0 . . ?
C29 C28 H28 120.0 . . ?
C28 C29 C24 120.0 . . ?
C28 C29 H29 120.0 . . ?
C24 C29 H29 120.0 . . ?
C31 C30 C35 120.0 . . ?
C31 C30 P1 118.6(4) . . ?
C35 C30 P1 121.4(4) . . ?
C30 C31 C32 120.0 . . ?
C30 C31 H31 120.0 . . ?
C32 C31 H31 120.0 . . ?
C33 C32 C31 120.0 . . ?
C33 C32 H32 120.0 . . ?
C31 C32 H32 120.0 . . ?
C34 C33 C32 120.0 . . ?
C34 C33 H33 120.0 . . ?
C32 C33 H33 120.0 . . ?
C33 C34 C35 120.0 . . ?
C33 C34 H34 120.0 . . ?
C35 C34 H34 120.0 . . ?
C34 C35 C30 120.0 . . ?
C34 C35 H35 120.0 . . ?
C30 C35 H35 120.0 . . ?
C37 C36 C41 120.0 . . ?
C37 C36 P1 122.9(4) . . ?
C41 C36 P1 117.0(4) . . ?
C36 C37 C38 120.0 . . ?
C36 C37 H37 120.0 . . ?
C38 C37 H37 120.0 . . ?
C39 C38 C37 120.0 . . ?
C39 C38 H38 120.0 . . ?
C37 C38 H38 120.0 . . ?
C40 C39 C38 120.0 . . ?
C40 C39 H39 120.0 . . ?
C38 C39 H39 120.0 . . ?
C39 C40 C41 120.0 . . ?
C39 C40 H40 120.0 . . ?
C41 C40 H40 120.0 . . ?
O4 C41 C40 123.1(6) . . ?
O4 C41 C36 116.8(6) . . ?
C40 C41 C36 120.0 . . ?
C43 C42 C47 120.0 . . ?
C43 C42 P2 121.1(4) . . ?
C47 C42 P2 118.2(4) . . ?
C44 C43 C42 120.0 . . ?
C44 C43 H43 120.0 . . ?
C42 C43 H43 120.0 . . ?
C43 C44 C45 120.0 . . ?
C43 C44 H44 120.0 . . ?
C45 C44 H44 120.0 . . ?
C46 C45 C44 120.0 . . ?
C46 C45 H45 120.0 . . ?
C44 C45 H45 120.0 . . ?
C47 C46 C45 120.0 . . ?
C47 C46 H46 120.0 . . ?
C45 C46 H46 120.0 . . ?
O4 C47 C46 118.9(5) . . ?
O4 C47 C42 121.1(5) . . ?
C46 C47 C42 120.0 . . ?
C49 C48 C53 120.0 . . ?
C49 C48 P2 117.1(4) . . ?
C53 C48 P2 122.7(4) . . ?
C48 C49 C50 120.0 . . ?
C48 C49 H49 120.0 . . ?
C50 C49 H49 120.0 . . ?
C51 C50 C49 120.0 . . ?
C51 C50 H50 120.0 . . ?
C49 C50 H50 120.0 . . ?
C50 C51 C52 120.0 . . ?
C50 C51 H51 120.0 . . ?
C52 C51 H51 120.0 . . ?
C53 C52 C51 120.0 . . ?
C53 C52 H52 120.0 . . ?
C51 C52 H52 120.0 . . ?
C52 C53 C48 120.0 . . ?
C52 C53 H53 120.0 . . ?
C48 C53 H53 120.0 . . ?
C55 C54 C59 120.0 . . ?
C55 C54 P2 116.5(4) . . ?
C59 C54 P2 123.5(4) . . ?
C54 C55 C56 120.0 . . ?
C54 C55 H55 120.0 . . ?
C56 C55 H55 120.0 . . ?
C57 C56 C55 120.0 . . ?
C57 C56 H56 120.0 . . ?
C55 C56 H56 120.0 . . ?
C56 C57 C58 120.0 . . ?
C56 C57 H57 120.0 . . ?
C58 C57 H57 120.0 . . ?
C57 C58 C59 120.0 . . ?
C57 C58 H58 120.0 . . ?
C59 C58 H58 120.0 . . ?
C58 C59 C54 120.0 . . ?
C58 C59 H59 120.0 . . ?
C54 C59 H59 120.0 . . ?
C103 Re2 C102 89.6(5) . . ?
C103 Re2 C101 87.0(5) . . ?
C102 Re2 C101 91.2(5) . . ?
C103 Re2 N104 95.2(4) . . ?
C102 Re2 N104 89.9(5) . . ?
C101 Re2 N104 177.6(4) . . ?
C103 Re2 N102 171.8(5) . . ?
C102 Re2 N102 98.4(4) . . ?
C101 Re2 N102 94.3(4) . . ?
N104 Re2 N102 83.4(3) . . ?
C103 Re2 N101 97.1(5) . . ?
C102 Re2 N101 170.5(5) . . ?
C101 Re2 N101 95.9(4) . . ?
N104 Re2 N101 82.8(3) . . ?
N102 Re2 N101 74.8(4) . . ?
N106 Cu2 N107 79.4(3) . . ?
N106 Cu2 P4 120.3(2) . . ?
N107 Cu2 P4 122.3(3) . . ?
N106 Cu2 P3 106.7(3) . . ?
N107 Cu2 P3 117.5(3) . . ?
P4 Cu2 P3 107.71(11) . . ?
O101 C101 Re2 178.6(11) . . ?
O102 C102 Re2 177.2(11) . . ?
O103 C103 Re2 177.0(12) . . ?
C141 O104 C147 117.1(7) . . ?
C109 N101 C113 118.1(10) . . ?
C109 N101 Re2 116.9(8) . . ?
C113 N101 Re2 125.0(9) . . ?
C104 N102 C108 118.1(10) . . ?
C104 N102 Re2 124.7(8) . . ?
C108 N102 Re2 117.1(8) . . ?
C114 N103 N104 103.1(9) . . ?
N105 N104 N103 110.5(8) . . ?
N105 N104 Re2 124.1(7) . . ?
N103 N104 Re2 125.4(7) . . ?
N106 N105 N104 107.4(8) . . ?
C114 N106 N105 105.7(9) . . ?
C114 N106 Cu2 112.5(7) . . ?
N105 N106 Cu2 141.5(7) . . ?
C115 N107 C119 118.8(9) . . ?
C115 N107 Cu2 113.1(7) . . ?
C119 N107 Cu2 127.9(7) . . ?
N102 C104 C105 122.6(12) . . ?
N102 C104 H104 118.7 . . ?
C105 C104 H104 118.7 . . ?
C104 C105 C106 119.6(12) . . ?
C104 C105 H105 120.2 . . ?
C106 C105 H105 120.2 . . ?
C105 C106 C107 118.8(12) . . ?
C105 C106 H106 120.6 . . ?
C107 C106 H106 120.6 . . ?
C106 C107 C108 120.1(12) . . ?
C106 C107 H107 119.9 . . ?
C108 C107 H107 119.9 . . ?
N102 C108 C107 120.7(11) . . ?
N102 C108 C109 115.2(10) . . ?
C107 C108 C109 124.1(11) . . ?
N101 C109 C110 121.4(12) . . ?
N101 C109 C108 115.6(10) . . ?
C110 C109 C108 123.0(12) . . ?
C111 C110 C109 118.6(13) . . ?
C111 C110 H110 120.7 . . ?
C109 C110 H110 120.7 . . ?
C112 C111 C110 119.8(13) . . ?
C112 C111 H111 120.1 . . ?
C110 C111 H111 120.1 . . ?
C111 C112 C113 120.0(13) . . ?
C111 C112 H112 120.0 . . ?
C113 C112 H112 120.0 . . ?
N101 C113 C112 122.1(13) . . ?
N101 C113 H113 119.0 . . ?
C112 C113 H113 119.0 . . ?
N103 C114 N106 113.3(10) . . ?
N103 C114 C115 127.6(10) . . ?
N106 C114 C115 119.1(10) . . ?
N107 C115 C116 122.5(10) . . ?
N107 C115 C114 115.6(10) . . ?
C116 C115 C114 121.9(10) . . ?
C117 C116 C115 119.0(11) . . ?
C117 C116 H116 120.5 . . ?
C115 C116 H116 120.5 . . ?
C116 C117 C118 119.6(12) . . ?
C116 C117 H117 120.2 . . ?
C118 C117 H117 120.2 . . ?
C119 C118 C117 118.2(11) . . ?
C119 C118 C123 119.5(11) . . ?
C117 C118 C123 122.2(11) . . ?
N107 C119 C118 121.5(10) . . ?
N107 C119 C120 118.7(10) . . ?
C118 C119 C120 119.7(11) . . ?
C121 C120 C119 120.3(11) . . ?
C121 C120 H120 119.9 . . ?
C119 C120 H120 119.9 . . ?
C120 C121 C122 120.6(12) . . ?
C120 C121 H121 119.7 . . ?
C122 C121 H121 119.7 . . ?
C123 C122 C121 121.2(12) . . ?
C123 C122 H122 119.4 . . ?
C121 C122 H122 119.4 . . ?
C122 C123 C118 118.7(12) . . ?
C122 C123 H123 120.7 . . ?
C118 C123 H123 120.7 . . ?
C124 P3 C130 103.7(3) . . ?
C124 P3 C136 103.5(3) . . ?
C130 P3 C136 106.0(3) . . ?
C124 P3 Cu2 114.0(3) . . ?
C130 P3 Cu2 111.6(3) . . ?
C136 P3 Cu2 116.8(3) . . ?
C148 P4 C154 105.9(4) . . ?
C148 P4 C142 101.5(4) . . ?
C154 P4 C142 102.6(4) . . ?
C148 P4 Cu2 117.9(3) . . ?
C154 P4 Cu2 114.7(3) . . ?
C142 P4 Cu2 112.5(3) . . ?
C125 C124 C129 120.0 . . ?
C125 C124 P3 117.3(4) . . ?
C129 C124 P3 122.7(4) . . ?
C124 C125 C126 120.0 . . ?
C124 C125 H125 120.0 . . ?
C126 C125 H125 120.0 . . ?
C127 C126 C125 120.0 . . ?
C127 C126 H126 120.0 . . ?
C125 C126 H126 120.0 . . ?
C126 C127 C128 120.0 . . ?
C126 C127 H127 120.0 . . ?
C128 C127 H127 120.0 . . ?
C129 C128 C127 120.0 . . ?
C129 C128 H128 120.0 . . ?
C127 C128 H128 120.0 . . ?
C128 C129 C124 120.0 . . ?
C128 C129 H129 120.0 . . ?
C124 C129 H129 120.0 . . ?
C131 C130 C135 120.0 . . ?
C131 C130 P3 116.9(4) . . ?
C135 C130 P3 123.1(4) . . ?
C132 C131 C130 120.0 . . ?
C132 C131 H131 120.0 . . ?
C130 C131 H131 120.0 . . ?
C133 C132 C131 120.0 . . ?
C133 C132 H132 120.0 . . ?
C131 C132 H132 120.0 . . ?
C132 C133 C134 120.0 . . ?
C132 C133 H133 120.0 . . ?
C134 C133 H133 120.0 . . ?
C135 C134 C133 120.0 . . ?
C135 C134 H134 120.0 . . ?
C133 C134 H134 120.0 . . ?
C134 C135 C130 120.0 . . ?
C134 C135 H135 120.0 . . ?
C130 C135 H135 120.0 . . ?
C137 C136 C141 120.0 . . ?
C137 C136 P3 120.4(4) . . ?
C141 C136 P3 119.0(4) . . ?
C138 C137 C136 120.0 . . ?
C138 C137 H137 120.0 . . ?
C136 C137 H137 120.0 . . ?
C137 C138 C139 120.0 . . ?
C137 C138 H138 120.0 . . ?
C139 C138 H138 120.0 . . ?
C140 C139 C138 120.0 . . ?
C140 C139 H139 120.0 . . ?
C138 C139 H139 120.0 . . ?
C139 C140 C141 120.0 . . ?
C139 C140 H140 120.0 . . ?
C141 C140 H140 120.0 . . ?
O104 C141 C140 118.9(6) . . ?
O104 C141 C136 121.1(6) . . ?
C140 C141 C136 120.0 . . ?
C143 C142 C147 120.0 . . ?
C143 C142 P4 123.8(4) . . ?
C147 C142 P4 116.2(4) . . ?
C144 C143 C142 120.0 . . ?
C144 C143 H143 120.0 . . ?
C142 C143 H143 120.0 . . ?
C143 C144 C145 120.0 . . ?
C143 C144 H144 120.0 . . ?
C145 C144 H144 120.0 . . ?
C144 C145 C146 120.0 . . ?
C144 C145 H145 120.0 . . ?
C146 C145 H145 120.0 . . ?
C147 C146 C145 120.0 . . ?
C147 C146 H146 120.0 . . ?
C145 C146 H146 120.0 . . ?
C146 C147 C142 120.0 . . ?
C146 C147 O104 121.8(5) . . ?
C142 C147 O104 118.2(5) . . ?
C149 C148 C153 120.0 . . ?
C149 C148 P4 123.0(4) . . ?
C153 C148 P4 116.8(4) . . ?
C150 C149 C148 120.0 . . ?
C150 C149 H149 120.0 . . ?
C148 C149 H149 120.0 . . ?
C149 C150 C151 120.0 . . ?
C149 C150 H150 120.0 . . ?
C151 C150 H150 120.0 . . ?
C150 C151 C152 120.0 . . ?
C150 C151 H151 120.0 . . ?
C152 C151 H151 120.0 . . ?
C151 C152 C153 120.0 . . ?
C151 C152 H152 120.0 . . ?
C153 C152 H152 120.0 . . ?
C152 C153 C148 120.0 . . ?
C152 C153 H153 120.0 . . ?
C148 C153 H153 120.0 . . ?
C155 C154 C159 120.0 . . ?
C155 C154 P4 117.4(4) . . ?
C159 C154 P4 122.6(4) . . ?
C156 C155 C154 120.0 . . ?
C156 C155 H155 120.0 . . ?
C154 C155 H155 120.0 . . ?
C155 C156 C157 120.0 . . ?
C155 C156 H156 120.0 . . ?
C157 C156 H156 120.0 . . ?
C158 C157 C156 120.0 . . ?
C158 C157 H157 120.0 . . ?
C156 C157 H157 120.0 . . ?
C157 C158 C159 120.0 . . ?
C157 C158 H158 120.0 . . ?
C159 C158 H158 120.0 . . ?
C158 C159 C154 120.0 . . ?
C158 C159 H159 120.0 . . ?
C154 C159 H159 120.0 . . ?
C203 Re3 C201 89.9(4) . . ?
C203 Re3 C202 88.0(5) . . ?
C201 Re3 C202 87.4(5) . . ?
C203 Re3 N201 98.2(4) . . ?
C201 Re3 N201 95.6(4) . . ?
C202 Re3 N201 173.1(4) . . ?
C203 Re3 N204 92.4(4) . . ?
C201 Re3 N204 177.1(4) . . ?
C202 Re3 N204 94.5(4) . . ?
N201 Re3 N204 82.2(3) . . ?
C203 Re3 N202 170.9(4) . . ?
C201 Re3 N202 96.4(4) . . ?
C202 Re3 N202 98.9(4) . . ?
N201 Re3 N202 74.6(3) . . ?
N204 Re3 N202 81.2(3) . . ?
N207 Cu3 N206 80.8(3) . . ?
N207 Cu3 P5 127.4(3) . . ?
N206 Cu3 P5 114.5(3) . . ?
N207 Cu3 P6 108.7(3) . . ?
N206 Cu3 P6 106.8(3) . . ?
P5 Cu3 P6 113.06(12) . . ?
O201 C201 Re3 177.2(10) . . ?
O202 C202 Re3 177.3(10) . . ?
O203 C203 Re3 175.9(10) . . ?
C247 O204 C241 118.8(7) . . ?
C213 N201 C209 116.9(10) . . ?
C213 N201 Re3 125.9(7) . . ?
C209 N201 Re3 117.1(7) . . ?
C208 N202 C204 119.5(10) . . ?
C208 N202 Re3 116.8(7) . . ?
C204 N202 Re3 123.2(8) . . ?
C214 N203 N204 101.8(8) . . ?
N205 N204 N203 112.5(8) . . ?
N205 N204 Re3 124.4(7) . . ?
N203 N204 Re3 123.0(7) . . ?
N204 N205 N206 106.7(8) . . ?
N205 N206 C214 106.0(8) . . ?
N205 N206 Cu3 143.5(7) . . ?
C214 N206 Cu3 110.4(7) . . ?
C215 N207 C219 119.1(10) . . ?
C215 N207 Cu3 114.2(7) . . ?
C219 N207 Cu3 126.5(7) . . ?
N202 C204 C205 121.4(12) . . ?
N202 C204 H204 119.3 . . ?
C205 C204 H204 119.3 . . ?
C206 C205 C204 119.4(13) . . ?
C206 C205 H205 120.3 . . ?
C204 C205 H205 120.3 . . ?
C205 C206 C207 119.1(12) . . ?
C205 C206 H206 120.4 . . ?
C207 C206 H206 120.4 . . ?
C206 C207 C208 119.7(13) . . ?
C206 C207 H207 120.2 . . ?
C208 C207 H207 120.2 . . ?
N202 C208 C207 120.9(12) . . ?
N202 C208 C209 115.3(10) . . ?
C207 C208 C209 123.7(12) . . ?
N201 C209 C210 121.7(11) . . ?
N201 C209 C208 114.9(10) . . ?
C210 C209 C208 123.4(10) . . ?
C211 C210 C209 118.7(12) . . ?
C211 C210 H210 120.7 . . ?
C209 C210 H210 120.7 . . ?
C212 C211 C210 120.2(12) . . ?
C212 C211 H211 119.9 . . ?
C210 C211 H211 119.9 . . ?
C211 C212 C213 119.7(12) . . ?
C211 C212 H212 120.2 . . ?
C213 C212 H212 120.2 . . ?
N201 C213 C212 122.7(11) . . ?
N201 C213 H213 118.7 . . ?
C212 C213 H213 118.7 . . ?
N203 C214 N206 113.0(10) . . ?
N203 C214 C215 127.8(10) . . ?
N206 C214 C215 119.2(9) . . ?
N207 C215 C216 123.9(11) . . ?
N207 C215 C214 115.2(10) . . ?
C216 C215 C214 120.9(10) . . ?
C217 C216 C215 117.0(11) . . ?
C217 C216 H216 121.5 . . ?
C215 C216 H216 121.5 . . ?
C216 C217 C218 121.6(12) . . ?
C216 C217 H217 119.2 . . ?
C218 C217 H217 119.2 . . ?
C217 C218 C223 124.5(12) . . ?
C217 C218 C219 118.2(11) . . ?
C223 C218 C219 117.3(11) . . ?
N207 C219 C220 120.6(10) . . ?
N207 C219 C218 120.2(10) . . ?
C220 C219 C218 119.2(10) . . ?
C221 C220 C219 121.4(11) . . ?
C221 C220 H220 119.3 . . ?
C219 C220 H220 119.3 . . ?
C220 C221 C222 119.8(12) . . ?
C220 C221 H221 120.1 . . ?
C222 C221 H221 120.1 . . ?
C223 C222 C221 120.6(13) . . ?
C223 C222 H222 119.7 . . ?
C221 C222 H222 119.7 . . ?
C222 C223 C218 121.6(13) . . ?
C222 C223 H223 119.2 . . ?
C218 C223 H223 119.2 . . ?
C230 P5 C224 104.0(4) . . ?
C230 P5 C236 102.1(4) . . ?
C224 P5 C236 105.8(4) . . ?
C230 P5 Cu3 122.3(3) . . ?
C224 P5 Cu3 109.0(3) . . ?
C236 P5 Cu3 112.2(3) . . ?
C248 P6 C254 104.9(3) . . ?
C248 P6 C242 105.4(3) . . ?
C254 P6 C242 104.3(3) . . ?
C248 P6 Cu3 112.5(3) . . ?
C254 P6 Cu3 113.3(3) . . ?
C242 P6 Cu3 115.4(3) . . ?
C225 C224 C229 120.0 . . ?
C225 C224 P5 116.6(4) . . ?
C229 C224 P5 122.7(4) . . ?
C226 C225 C224 120.0 . . ?
C226 C225 H225 120.0 . . ?
C224 C225 H225 120.0 . . ?
C227 C226 C225 120.0 . . ?
C227 C226 H226 120.0 . . ?
C225 C226 H226 120.0 . . ?
C226 C227 C228 120.0 . . ?
C226 C227 H227 120.0 . . ?
C228 C227 H227 120.0 . . ?
C227 C228 C229 120.0 . . ?
C227 C228 H228 120.0 . . ?
C229 C228 H228 120.0 . . ?
C228 C229 C224 120.0 . . ?
C228 C229 H229 120.0 . . ?
C224 C229 H229 120.0 . . ?
C231 C230 C235 120.0 . . ?
C231 C230 P5 118.0(4) . . ?
C235 C230 P5 122.0(4) . . ?
C232 C231 C230 120.0 . . ?
C232 C231 H231 120.0 . . ?
C230 C231 H231 120.0 . . ?
C231 C232 C233 120.0 . . ?
C231 C232 H232 120.0 . . ?
C233 C232 H232 120.0 . . ?
C234 C233 C232 120.0 . . ?
C234 C233 H233 120.0 . . ?
C232 C233 H233 120.0 . . ?
C235 C234 C233 120.0 . . ?
C235 C234 H234 120.0 . . ?
C233 C234 H234 120.0 . . ?
C234 C235 C230 120.0 . . ?
C234 C235 H235 120.0 . . ?
C230 C235 H235 120.0 . . ?
C237 C236 C241 120.0 . . ?
C237 C236 P5 122.9(4) . . ?
C241 C236 P5 117.1(4) . . ?
C236 C237 C238 120.0 . . ?
C236 C237 H237 120.0 . . ?
C238 C237 H237 120.0 . . ?
C237 C238 C239 120.0 . . ?
C237 C238 H238 120.0 . . ?
C239 C238 H238 120.0 . . ?
C240 C239 C238 120.0 . . ?
C240 C239 H239 120.0 . . ?
C238 C239 H239 120.0 . . ?
C239 C240 C241 120.0 . . ?
C239 C240 H240 120.0 . . ?
C241 C240 H240 120.0 . . ?
C240 C241 C236 120.0 . . ?
C240 C241 O204 123.0(5) . . ?
C236 C241 O204 117.0(5) . . ?
C243 C242 C247 120.0 . . ?
C243 C242 P6 120.1(4) . . ?
C247 C242 P6 119.3(4) . . ?
C242 C243 C244 120.0 . . ?
C242 C243 H243 120.0 . . ?
C244 C243 H243 120.0 . . ?
C245 C244 C243 120.0 . . ?
C245 C244 H244 120.0 . . ?
C243 C244 H244 120.0 . . ?
C246 C245 C244 120.0 . . ?
C246 C245 H245 120.0 . . ?
C244 C245 H245 120.0 . . ?
C247 C246 C245 120.0 . . ?
C247 C246 H246 120.0 . . ?
C245 C246 H246 120.0 . . ?
O204 C247 C246 119.0(6) . . ?
O204 C247 C242 120.7(6) . . ?
C246 C247 C242 120.0 . . ?
C249 C248 C253 120.0 . . ?
C249 C248 P6 117.4(4) . . ?
C253 C248 P6 122.6(4) . . ?
C248 C249 C250 120.0 . . ?
C248 C249 H249 120.0 . . ?
C250 C249 H249 120.0 . . ?
C249 C250 C251 120.0 . . ?
C249 C250 H250 120.0 . . ?
C251 C250 H250 120.0 . . ?
C252 C251 C250 120.0 . . ?
C252 C251 H251 120.0 . . ?
C250 C251 H251 120.0 . . ?
C253 C252 C251 120.0 . . ?
C253 C252 H252 120.0 . . ?
C251 C252 H252 120.0 . . ?
C252 C253 C248 120.0 . . ?
C252 C253 H253 120.0 . . ?
C248 C253 H253 120.0 . . ?
C255 C254 C259 120.0 . . ?
C255 C254 P6 117.4(4) . . ?
C259 C254 P6 122.5(4) . . ?
C254 C255 C256 120.0 . . ?
C254 C255 H255 120.0 . . ?
C256 C255 H255 120.0 . . ?
C257 C256 C255 120.0 . . ?
C257 C256 H256 120.0 . . ?
C255 C256 H256 120.0 . . ?
C258 C257 C256 120.0 . . ?
C258 C257 H257 120.0 . . ?
C256 C257 H257 120.0 . . ?
C257 C258 C259 120.0 . . ?
C257 C258 H258 120.0 . . ?
C259 C258 H258 120.0 . . ?
C258 C259 C254 120.0 . . ?
C258 C259 H259 120.0 . . ?
C254 C259 H259 120.0 . . ?
Cl1 C301 Cl2 112.4(11) . . ?
Cl1 C301 H30A 109.1 . . ?
Cl2 C301 H30A 109.1 . . ?
Cl1 C301 H30B 109.1 . . ?
Cl2 C301 H30B 109.1 . . ?
H30A C301 H30B 107.9 . . ?
Cl3 C302 Cl4 115.2(12) . . ?
Cl3 C302 H30C 108.5 . . ?
Cl4 C302 H30C 108.5 . . ?
Cl3 C302 H30D 108.5 . . ?
Cl4 C302 H30D 108.5 . . ?
H30C C302 H30D 107.5 . . ?
Cl7 C303 Cl6 114.0(13) . . ?
Cl7 C303 H30E 108.7 . . ?
Cl6 C303 H30E 108.7 . . ?
Cl7 C303 H30F 108.7 . . ?
Cl6 C303 H30F 108.7 . . ?
H30E C303 H30F 107.6 . . ?
Cl8 C304 Cl5 113.7(15) . . ?
Cl8 C304 H30G 108.8 . . ?
Cl5 C304 H30G 108.8 . . ?
Cl8 C304 H30H 108.8 . . ?
Cl5 C304 H30H 108.8 . . ?
H30G C304 H30H 107.7 . . ?
Cl9 C305 Cl10 107(2) . . ?
Cl9 C305 H30I 110.3 . . ?
Cl10 C305 H30I 110.3 . . ?
Cl9 C305 H30J 110.3 . . ?
Cl10 C305 H30J 110.3 . . ?
H30I C305 H30J 108.5 . . ?
F4 B1 F2 109.0(11) . . ?
F4 B1 F1 109.2(11) . . ?
F2 B1 F1 112.3(11) . . ?
F4 B1 F3 107.7(11) . . ?
F2 B1 F3 109.1(11) . . ?
F1 B1 F3 109.4(11) . . ?
F6 B2 F7 114.3(11) . . ?
F6 B2 F8 109.5(11) . . ?
F7 B2 F8 109.1(12) . . ?
F6 B2 F5 109.7(12) . . ?
F7 B2 F5 109.3(11) . . ?
F8 B2 F5 104.5(11) . . ?
F12 B3 F10 111.5(12) . . ?
F12 B3 F9 109.9(13) . . ?
F10 B3 F9 111.4(11) . . ?
F12 B3 F11 107.2(12) . . ?
F10 B3 F11 108.1(13) . . ?
F9 B3 F11 108.6(11) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 Re1 C3 O3 160(17) . . . . ?
C2 Re1 C3 O3 -111(17) . . . . ?
N6 Re1 C3 O3 -11(17) . . . . ?
N2 Re1 C3 O3 -4(22) . . . . ?
N7 Re1 C3 O3 64(17) . . . . ?
C3 Re1 C1 O1 -83(13) . . . . ?
C2 Re1 C1 O1 -172(13) . . . . ?
N6 Re1 C1 O1 23(14) . . . . ?
N2 Re1 C1 O1 96(13) . . . . ?
N7 Re1 C1 O1 12(13) . . . . ?
C3 Re1 C2 O2 142(29) . . . . ?
C1 Re1 C2 O2 -128(29) . . . . ?
N6 Re1 C2 O2 50(29) . . . . ?
N2 Re1 C2 O2 -34(29) . . . . ?
N7 Re1 C2 O2 10(31) . . . . ?
C3 Re1 N6 C23 -80.3(9) . . . . ?
C1 Re1 N6 C23 174(2) . . . . ?
C2 Re1 N6 C23 9.5(9) . . . . ?
N2 Re1 N6 C23 100.1(9) . . . . ?
N7 Re1 N6 C23 -174.9(9) . . . . ?
C3 Re1 N6 C19 103.7(8) . . . . ?
C1 Re1 N6 C19 -2(3) . . . . ?
C2 Re1 N6 C19 -166.5(8) . . . . ?
N2 Re1 N6 C19 -75.9(8) . . . . ?
N7 Re1 N6 C19 9.1(8) . . . . ?
C3 Re1 N7 C18 -101.3(8) . . . . ?
C1 Re1 N7 C18 168.3(8) . . . . ?
C2 Re1 N7 C18 30(4) . . . . ?
N6 Re1 N7 C18 -9.9(8) . . . . ?
N2 Re1 N7 C18 75.2(8) . . . . ?
C3 Re1 N7 C14 86.7(9) . . . . ?
C1 Re1 N7 C14 -3.7(10) . . . . ?
C2 Re1 N7 C14 -142(4) . . . . ?
N6 Re1 N7 C14 178.1(10) . . . . ?
N2 Re1 N7 C14 -96.8(9) . . . . ?
C4 N1 N2 N3 1.0(12) . . . . ?
C4 N1 N2 Re1 -174.6(7) . . . . ?
C3 Re1 N2 N3 -25(7) . . . . ?
C1 Re1 N2 N3 170.4(8) . . . . ?
C2 Re1 N2 N3 81.4(9) . . . . ?
N6 Re1 N2 N3 -18.8(8) . . . . ?
N7 Re1 N2 N3 -93.8(8) . . . . ?
C3 Re1 N2 N1 150(6) . . . . ?
C1 Re1 N2 N1 -14.4(9) . . . . ?
C2 Re1 N2 N1 -103.4(9) . . . . ?
N6 Re1 N2 N1 156.4(9) . . . . ?
N7 Re1 N2 N1 81.4(8) . . . . ?
N1 N2 N3 N4 -0.6(12) . . . . ?
Re1 N2 N3 N4 175.1(6) . . . . ?
N2 N3 N4 C4 -0.2(11) . . . . ?
N2 N3 N4 Cu1 -175.2(9) . . . . ?
N5 Cu1 N4 N3 167.6(12) . . . . ?
P2 Cu1 N4 N3 42.7(12) . . . . ?
P1 Cu1 N4 N3 -80.4(12) . . . . ?
N5 Cu1 N4 C4 -7.3(7) . . . . ?
P2 Cu1 N4 C4 -132.1(7) . . . . ?
P1 Cu1 N4 C4 104.7(7) . . . . ?
N4 Cu1 N5 C5 13.4(7) . . . . ?
P2 Cu1 N5 C5 123.7(7) . . . . ?
P1 Cu1 N5 C5 -92.4(7) . . . . ?
N4 Cu1 N5 C9 -179.3(9) . . . . ?
P2 Cu1 N5 C9 -69.1(9) . . . . ?
P1 Cu1 N5 C9 74.8(9) . . . . ?
C18 N7 C14 C15 3.8(17) . . . . ?
Re1 N7 C14 C15 175.5(9) . . . . ?
N7 C14 C15 C16 -1.5(19) . . . . ?
C14 C15 C16 C17 -0.6(19) . . . . ?
C15 C16 C17 C18 0.3(18) . . . . ?
C14 N7 C18 C17 -4.0(16) . . . . ?
Re1 N7 C18 C17 -176.4(8) . . . . ?
C14 N7 C18 C19 -177.9(10) . . . . ?
Re1 N7 C18 C19 9.8(12) . . . . ?
C16 C17 C18 N7 2.0(17) . . . . ?
C16 C17 C18 C19 175.5(11) . . . . ?
C23 N6 C19 C20 -2.2(16) . . . . ?
Re1 N6 C19 C20 174.2(9) . . . . ?
C23 N6 C19 C18 176.7(9) . . . . ?
Re1 N6 C19 C18 -7.0(12) . . . . ?
N7 C18 C19 N6 -2.0(14) . . . . ?
C17 C18 C19 N6 -175.8(10) . . . . ?
N7 C18 C19 C20 176.8(11) . . . . ?
C17 C18 C19 C20 3.0(18) . . . . ?
N6 C19 C20 C21 2.0(18) . . . . ?
C18 C19 C20 C21 -176.7(11) . . . . ?
C19 C20 C21 C22 -0.9(18) . . . . ?
C20 C21 C22 C23 0.1(18) . . . . ?
C19 N6 C23 C22 1.4(16) . . . . ?
Re1 N6 C23 C22 -174.7(9) . . . . ?
C21 C22 C23 N6 -0.4(18) . . . . ?
N2 N1 C4 N4 -1.2(12) . . . . ?
N2 N1 C4 C5 175.6(11) . . . . ?
N3 N4 C4 N1 0.9(12) . . . . ?
Cu1 N4 C4 N1 177.6(7) . . . . ?
N3 N4 C4 C5 -176.2(9) . . . . ?
Cu1 N4 C4 C5 0.6(12) . . . . ?
C9 N5 C5 C6 -2.1(16) . . . . ?
Cu1 N5 C5 C6 166.6(9) . . . . ?
C9 N5 C5 C4 174.6(9) . . . . ?
Cu1 N5 C5 C4 -16.7(11) . . . . ?
N1 C4 C5 N5 -165.5(11) . . . . ?
N4 C4 C5 N5 11.1(15) . . . . ?
N1 C4 C5 C6 11.3(18) . . . . ?
N4 C4 C5 C6 -172.1(10) . . . . ?
N5 C5 C6 C7 1.5(17) . . . . ?
C4 C5 C6 C7 -175.0(10) . . . . ?
C5 C6 C7 C8 0.2(17) . . . . ?
C6 C7 C8 C9 -1.0(17) . . . . ?
C6 C7 C8 C13 177.3(11) . . . . ?
C5 N5 C9 C8 1.1(15) . . . . ?
Cu1 N5 C9 C8 -165.6(8) . . . . ?
C5 N5 C9 C10 -178.1(10) . . . . ?
Cu1 N5 C9 C10 15.2(14) . . . . ?
C7 C8 C9 N5 0.4(16) . . . . ?
C13 C8 C9 N5 -178.0(10) . . . . ?
C7 C8 C9 C10 179.6(11) . . . . ?
C13 C8 C9 C10 1.2(16) . . . . ?
N5 C9 C10 C11 176.5(11) . . . . ?
C8 C9 C10 C11 -2.6(17) . . . . ?
C9 C10 C11 C12 4(2) . . . . ?
C10 C11 C12 C13 -3(2) . . . . ?
C11 C12 C13 C8 1.8(19) . . . . ?
C7 C8 C13 C12 -179.1(12) . . . . ?
C9 C8 C13 C12 -0.7(16) . . . . ?
N4 Cu1 P1 C24 13.9(4) . . . . ?
N5 Cu1 P1 C24 101.0(4) . . . . ?
P2 Cu1 P1 C24 -109.8(3) . . . . ?
N4 Cu1 P1 C30 -106.1(4) . . . . ?
N5 Cu1 P1 C30 -19.0(4) . . . . ?
P2 Cu1 P1 C30 130.2(3) . . . . ?
N4 Cu1 P1 C36 130.9(4) . . . . ?
N5 Cu1 P1 C36 -142.0(4) . . . . ?
P2 Cu1 P1 C36 7.2(3) . . . . ?
N4 Cu1 P2 C48 -74.2(4) . . . . ?
N5 Cu1 P2 C48 -168.0(4) . . . . ?
P1 Cu1 P2 C48 47.4(3) . . . . ?
N4 Cu1 P2 C54 43.2(4) . . . . ?
N5 Cu1 P2 C54 -50.6(4) . . . . ?
P1 Cu1 P2 C54 164.7(3) . . . . ?
N4 Cu1 P2 C42 165.0(4) . . . . ?
N5 Cu1 P2 C42 71.2(4) . . . . ?
P1 Cu1 P2 C42 -73.5(3) . . . . ?
C30 P1 C24 C25 -153.3(4) . . . . ?
C36 P1 C24 C25 -45.1(5) . . . . ?
Cu1 P1 C24 C25 76.8(4) . . . . ?
C30 P1 C24 C29 39.0(5) . . . . ?
C36 P1 C24 C29 147.2(4) . . . . ?
Cu1 P1 C24 C29 -90.9(4) . . . . ?
C29 C24 C25 C26 0.0 . . . . ?
P1 C24 C25 C26 -167.7(6) . . . . ?
C24 C25 C26 C27 0.0 . . . . ?
C25 C26 C27 C28 0.0 . . . . ?
C26 C27 C28 C29 0.0 . . . . ?
C27 C28 C29 C24 0.0 . . . . ?
C25 C24 C29 C28 0.0 . . . . ?
P1 C24 C29 C28 167.6(6) . . . . ?
C24 P1 C30 C31 -92.1(5) . . . . ?
C36 P1 C30 C31 156.2(4) . . . . ?
Cu1 P1 C30 C31 27.5(5) . . . . ?
C24 P1 C30 C35 89.3(5) . . . . ?
C36 P1 C30 C35 -22.5(5) . . . . ?
Cu1 P1 C30 C35 -151.2(4) . . . . ?
C35 C30 C31 C32 0.0 . . . . ?
P1 C30 C31 C32 -178.7(6) . . . . ?
C30 C31 C32 C33 0.0 . . . . ?
C31 C32 C33 C34 0.0 . . . . ?
C32 C33 C34 C35 0.0 . . . . ?
C33 C34 C35 C30 0.0 . . . . ?
C31 C30 C35 C34 0.0 . . . . ?
P1 C30 C35 C34 178.7(6) . . . . ?
C24 P1 C36 C37 -17.7(6) . . . . ?
C30 P1 C36 C37 93.3(5) . . . . ?
Cu1 P1 C36 C37 -133.5(4) . . . . ?
C24 P1 C36 C41 160.0(4) . . . . ?
C30 P1 C36 C41 -89.0(5) . . . . ?
Cu1 P1 C36 C41 44.1(5) . . . . ?
C41 C36 C37 C38 0.0 . . . . ?
P1 C36 C37 C38 177.6(6) . . . . ?
C36 C37 C38 C39 0.0 . . . . ?
C37 C38 C39 C40 0.0 . . . . ?
C38 C39 C40 C41 0.0 . . . . ?
C47 O4 C41 C40 37.7(10) . . . . ?
C47 O4 C41 C36 -145.7(6) . . . . ?
C39 C40 C41 O4 176.4(8) . . . . ?
C39 C40 C41 C36 0.0 . . . . ?
C37 C36 C41 O4 -176.6(7) . . . . ?
P1 C36 C41 O4 5.7(7) . . . . ?
C37 C36 C41 C40 0.0 . . . . ?
P1 C36 C41 C40 -177.7(6) . . . . ?
C48 P2 C42 C43 98.5(5) . . . . ?
C54 P2 C42 C43 -10.6(5) . . . . ?
Cu1 P2 C42 C43 -137.8(4) . . . . ?
C48 P2 C42 C47 -91.2(5) . . . . ?
C54 P2 C42 C47 159.7(4) . . . . ?
Cu1 P2 C42 C47 32.6(5) . . . . ?
C47 C42 C43 C44 0.0 . . . . ?
P2 C42 C43 C44 170.2(6) . . . . ?
C42 C43 C44 C45 0.0 . . . . ?
C43 C44 C45 C46 0.0 . . . . ?
C44 C45 C46 C47 0.0 . . . . ?
C41 O4 C47 C46 -99.7(8) . . . . ?
C41 O4 C47 C42 82.6(8) . . . . ?
C45 C46 C47 O4 -177.8(8) . . . . ?
C45 C46 C47 C42 0.0 . . . . ?
C43 C42 C47 O4 177.7(8) . . . . ?
P2 C42 C47 O4 7.2(7) . . . . ?
C43 C42 C47 C46 0.0 . . . . ?
P2 C42 C47 C46 -170.5(6) . . . . ?
C54 P2 C48 C49 -73.5(5) . . . . ?
C42 P2 C48 C49 177.0(4) . . . . ?
Cu1 P2 C48 C49 50.3(4) . . . . ?
C54 P2 C48 C53 111.5(5) . . . . ?
C42 P2 C48 C53 2.0(5) . . . . ?
Cu1 P2 C48 C53 -124.7(4) . . . . ?
C53 C48 C49 C50 0.0 . . . . ?
P2 C48 C49 C50 -175.1(5) . . . . ?
C48 C49 C50 C51 0.0 . . . . ?
C49 C50 C51 C52 0.0 . . . . ?
C50 C51 C52 C53 0.0 . . . . ?
C51 C52 C53 C48 0.0 . . . . ?
C49 C48 C53 C52 0.0 . . . . ?
P2 C48 C53 C52 174.9(6) . . . . ?
C48 P2 C54 C55 163.7(4) . . . . ?
C42 P2 C54 C55 -85.9(5) . . . . ?
Cu1 P2 C54 C55 42.2(4) . . . . ?
C48 P2 C54 C59 -14.4(5) . . . . ?
C42 P2 C54 C59 96.1(5) . . . . ?
Cu1 P2 C54 C59 -135.9(4) . . . . ?
C59 C54 C55 C56 0.0 . . . . ?
P2 C54 C55 C56 -178.1(5) . . . . ?
C54 C55 C56 C57 0.0 . . . . ?
C55 C56 C57 C58 0.0 . . . . ?
C56 C57 C58 C59 0.0 . . . . ?
C57 C58 C59 C54 0.0 . . . . ?
C55 C54 C59 C58 0.0 . . . . ?
P2 C54 C59 C58 178.0(6) . . . . ?
C103 Re2 C101 O101 -54(43) . . . . ?
C102 Re2 C101 O101 -143(43) . . . . ?
N104 Re2 C101 O101 100(43) . . . . ?
N102 Re2 C101 O101 118(43) . . . . ?
N101 Re2 C101 O101 43(43) . . . . ?
C103 Re2 C102 O102 9(25) . . . . ?
C101 Re2 C102 O102 96(25) . . . . ?
N104 Re2 C102 O102 -86(25) . . . . ?
N102 Re2 C102 O102 -169(25) . . . . ?
N101 Re2 C102 O102 -126(24) . . . . ?
C102 Re2 C103 O103 139(20) . . . . ?
C101 Re2 C103 O103 48(20) . . . . ?
N104 Re2 C103 O103 -131(20) . . . . ?
N102 Re2 C103 O103 -52(21) . . . . ?
N101 Re2 C103 O103 -48(20) . . . . ?
C103 Re2 N101 C109 -174.7(8) . . . . ?
C102 Re2 N101 C109 -40(3) . . . . ?
C101 Re2 N101 C109 97.6(8) . . . . ?
N104 Re2 N101 C109 -80.3(8) . . . . ?
N102 Re2 N101 C109 4.7(8) . . . . ?
C103 Re2 N101 C113 2.6(10) . . . . ?
C102 Re2 N101 C113 137(2) . . . . ?
C101 Re2 N101 C113 -85.1(9) . . . . ?
N104 Re2 N101 C113 97.0(9) . . . . ?
N102 Re2 N101 C113 -178.0(9) . . . . ?
C103 Re2 N102 C104 -178(3) . . . . ?
C102 Re2 N102 C104 -9.3(9) . . . . ?
C101 Re2 N102 C104 82.5(9) . . . . ?
N104 Re2 N102 C104 -98.3(9) . . . . ?
N101 Re2 N102 C104 177.4(9) . . . . ?
C103 Re2 N102 C108 -2(3) . . . . ?
C102 Re2 N102 C108 167.2(8) . . . . ?
C101 Re2 N102 C108 -101.0(8) . . . . ?
N104 Re2 N102 C108 78.2(8) . . . . ?
N101 Re2 N102 C108 -6.1(7) . . . . ?
C114 N103 N104 N105 -1.2(11) . . . . ?
C114 N103 N104 Re2 -179.2(7) . . . . ?
C103 Re2 N104 N105 -156.7(9) . . . . ?
C102 Re2 N104 N105 -67.1(9) . . . . ?
C101 Re2 N104 N105 49(10) . . . . ?
N102 Re2 N104 N105 31.4(8) . . . . ?
N101 Re2 N104 N105 106.8(8) . . . . ?
C103 Re2 N104 N103 21.0(9) . . . . ?
C102 Re2 N104 N103 110.6(9) . . . . ?
C101 Re2 N104 N103 -133(10) . . . . ?
N102 Re2 N104 N103 -150.9(8) . . . . ?
N101 Re2 N104 N103 -75.5(8) . . . . ?
N103 N104 N105 N106 0.3(11) . . . . ?
Re2 N104 N105 N106 178.4(6) . . . . ?
N104 N105 N106 C114 0.7(11) . . . . ?
N104 N105 N106 Cu2 172.7(8) . . . . ?
N107 Cu2 N106 C114 -3.2(7) . . . . ?
P4 Cu2 N106 C114 -124.5(7) . . . . ?
P3 Cu2 N106 C114 112.6(7) . . . . ?
N107 Cu2 N106 N105 -174.8(12) . . . . ?
P4 Cu2 N106 N105 63.8(12) . . . . ?
P3 Cu2 N106 N105 -59.1(11) . . . . ?
N106 Cu2 N107 C115 -0.1(7) . . . . ?
P4 Cu2 N107 C115 119.2(7) . . . . ?
P3 Cu2 N107 C115 -103.5(7) . . . . ?
N106 Cu2 N107 C119 -175.3(10) . . . . ?
P4 Cu2 N107 C119 -56.0(10) . . . . ?
P3 Cu2 N107 C119 81.2(9) . . . . ?
C108 N102 C104 C105 -2.7(16) . . . . ?
Re2 N102 C104 C105 173.8(9) . . . . ?
N102 C104 C105 C106 1.2(18) . . . . ?
C104 C105 C106 C107 0.0(19) . . . . ?
C105 C106 C107 C108 0.5(19) . . . . ?
C104 N102 C108 C107 3.2(16) . . . . ?
Re2 N102 C108 C107 -173.6(9) . . . . ?
C104 N102 C108 C109 -176.6(9) . . . . ?
Re2 N102 C108 C109 6.6(12) . . . . ?
C106 C107 C108 N102 -2.1(18) . . . . ?
C106 C107 C108 C109 177.6(11) . . . . ?
C113 N101 C109 C110 0.6(16) . . . . ?
Re2 N101 C109 C110 178.1(9) . . . . ?
C113 N101 C109 C108 179.6(10) . . . . ?
Re2 N101 C109 C108 -2.9(12) . . . . ?
N102 C108 C109 N101 -2.4(14) . . . . ?
C107 C108 C109 N101 177.8(11) . . . . ?
N102 C108 C109 C110 176.6(11) . . . . ?
C107 C108 C109 C110 -3.2(18) . . . . ?
N101 C109 C110 C111 0.5(18) . . . . ?
C108 C109 C110 C111 -178.4(11) . . . . ?
C109 C110 C111 C112 -2.4(19) . . . . ?
C110 C111 C112 C113 3.2(19) . . . . ?
C109 N101 C113 C112 0.1(17) . . . . ?
Re2 N101 C113 C112 -177.1(9) . . . . ?
C111 C112 C113 N101 -2.1(19) . . . . ?
N104 N103 C114 N106 1.7(12) . . . . ?
N104 N103 C114 C115 179.3(11) . . . . ?
N105 N106 C114 N103 -1.6(12) . . . . ?
Cu2 N106 C114 N103 -176.2(7) . . . . ?
N105 N106 C114 C115 -179.4(9) . . . . ?
Cu2 N106 C114 C115 6.0(13) . . . . ?
C119 N107 C115 C116 -0.5(16) . . . . ?
Cu2 N107 C115 C116 -176.2(9) . . . . ?
C119 N107 C115 C114 178.8(10) . . . . ?
Cu2 N107 C115 C114 3.1(12) . . . . ?
N103 C114 C115 N107 176.3(11) . . . . ?
N106 C114 C115 N107 -6.3(15) . . . . ?
N103 C114 C115 C116 -4.4(19) . . . . ?
N106 C114 C115 C116 173.1(11) . . . . ?
N107 C115 C116 C117 5.0(19) . . . . ?
C114 C115 C116 C117 -174.3(12) . . . . ?
C115 C116 C117 C118 -3.6(19) . . . . ?
C116 C117 C118 C119 -1.8(19) . . . . ?
C116 C117 C118 C123 -178.7(12) . . . . ?
C115 N107 C119 C118 -5.3(16) . . . . ?
Cu2 N107 C119 C118 169.7(9) . . . . ?
C115 N107 C119 C120 177.6(11) . . . . ?
Cu2 N107 C119 C120 -7.4(15) . . . . ?
C117 C118 C119 N107 6.5(18) . . . . ?
C123 C118 C119 N107 -176.6(11) . . . . ?
C117 C118 C119 C120 -176.4(12) . . . . ?
C123 C118 C119 C120 0.6(18) . . . . ?
N107 C119 C120 C121 175.9(11) . . . . ?
C118 C119 C120 C121 -1.3(19) . . . . ?
C119 C120 C121 C122 1(2) . . . . ?
C120 C121 C122 C123 0(2) . . . . ?
C121 C122 C123 C118 -1.1(19) . . . . ?
C119 C118 C123 C122 0.6(19) . . . . ?
C117 C118 C123 C122 177.5(12) . . . . ?
N106 Cu2 P3 C124 -34.3(4) . . . . ?
N107 Cu2 P3 C124 52.3(4) . . . . ?
P4 Cu2 P3 C124 -164.7(3) . . . . ?
N106 Cu2 P3 C130 82.8(4) . . . . ?
N107 Cu2 P3 C130 169.4(4) . . . . ?
P4 Cu2 P3 C130 -47.6(3) . . . . ?
N106 Cu2 P3 C136 -155.1(4) . . . . ?
N107 Cu2 P3 C136 -68.5(4) . . . . ?
P4 Cu2 P3 C136 74.5(3) . . . . ?
N106 Cu2 P4 C148 116.6(4) . . . . ?
N107 Cu2 P4 C148 19.8(4) . . . . ?
P3 Cu2 P4 C148 -121.0(3) . . . . ?
N106 Cu2 P4 C154 -9.2(4) . . . . ?
N107 Cu2 P4 C154 -105.9(4) . . . . ?
P3 Cu2 P4 C154 113.3(3) . . . . ?
N106 Cu2 P4 C142 -125.8(4) . . . . ?
N107 Cu2 P4 C142 137.4(4) . . . . ?
P3 Cu2 P4 C142 -3.4(3) . . . . ?
C130 P3 C124 C125 -166.3(4) . . . . ?
C136 P3 C124 C125 83.2(5) . . . . ?
Cu2 P3 C124 C125 -44.7(5) . . . . ?
C130 P3 C124 C129 13.9(5) . . . . ?
C136 P3 C124 C129 -96.6(5) . . . . ?
Cu2 P3 C124 C129 135.5(4) . . . . ?
C129 C124 C125 C126 0.0 . . . . ?
P3 C124 C125 C126 -179.8(6) . . . . ?
C124 C125 C126 C127 0.0 . . . . ?
C125 C126 C127 C128 0.0 . . . . ?
C126 C127 C128 C129 0.0 . . . . ?
C127 C128 C129 C124 0.0 . . . . ?
C125 C124 C129 C128 0.0 . . . . ?
P3 C124 C129 C128 179.8(6) . . . . ?
C124 P3 C130 C131 76.7(5) . . . . ?
C136 P3 C130 C131 -174.6(4) . . . . ?
Cu2 P3 C130 C131 -46.5(4) . . . . ?
C124 P3 C130 C135 -104.3(5) . . . . ?
C136 P3 C130 C135 4.4(5) . . . . ?
Cu2 P3 C130 C135 132.5(4) . . . . ?
C135 C130 C131 C132 0.0 . . . . ?
P3 C130 C131 C132 179.0(5) . . . . ?
C130 C131 C132 C133 0.0 . . . . ?
C131 C132 C133 C134 0.0 . . . . ?
C132 C133 C134 C135 0.0 . . . . ?
C133 C134 C135 C130 0.0 . . . . ?
C131 C130 C135 C134 0.0 . . . . ?
P3 C130 C135 C134 -179.0(6) . . . . ?
C124 P3 C136 C137 11.4(5) . . . . ?
C130 P3 C136 C137 -97.4(5) . . . . ?
Cu2 P3 C136 C137 137.6(4) . . . . ?
C124 P3 C136 C141 -159.7(4) . . . . ?
C130 P3 C136 C141 91.5(5) . . . . ?
Cu2 P3 C136 C141 -33.5(5) . . . . ?
C141 C136 C137 C138 0.0 . . . . ?
P3 C136 C137 C138 -171.1(6) . . . . ?
C136 C137 C138 C139 0.0 . . . . ?
C137 C138 C139 C140 0.0 . . . . ?
C138 C139 C140 C141 0.0 . . . . ?
C147 O104 C141 C140 102.5(7) . . . . ?
C147 O104 C141 C136 -78.6(8) . . . . ?
C139 C140 C141 O104 178.9(7) . . . . ?
C139 C140 C141 C136 0.0 . . . . ?
C137 C136 C141 O104 -178.9(8) . . . . ?
P3 C136 C141 O104 -7.7(7) . . . . ?
C137 C136 C141 C140 0.0 . . . . ?
P3 C136 C141 C140 171.2(6) . . . . ?
C148 P4 C142 C143 -104.9(5) . . . . ?
C154 P4 C142 C143 4.4(5) . . . . ?
Cu2 P4 C142 C143 128.2(4) . . . . ?
C148 P4 C142 C147 72.0(5) . . . . ?
C154 P4 C142 C147 -178.6(4) . . . . ?
Cu2 P4 C142 C147 -54.9(5) . . . . ?
C147 C142 C143 C144 0.0 . . . . ?
P4 C142 C143 C144 176.8(6) . . . . ?
C142 C143 C144 C145 0.0 . . . . ?
C143 C144 C145 C146 0.0 . . . . ?
C144 C145 C146 C147 0.0 . . . . ?
C145 C146 C147 C142 0.0 . . . . ?
C145 C146 C147 O104 179.5(8) . . . . ?
C143 C142 C147 C146 0.0 . . . . ?
P4 C142 C147 C146 -177.0(5) . . . . ?
C143 C142 C147 O104 -179.5(7) . . . . ?
P4 C142 C147 O104 3.4(7) . . . . ?
C141 O104 C147 C146 -42.0(9) . . . . ?
C141 O104 C147 C142 137.5(6) . . . . ?
C154 P4 C148 C149 -84.9(5) . . . . ?
C142 P4 C148 C149 21.9(5) . . . . ?
Cu2 P4 C148 C149 145.2(4) . . . . ?
C154 P4 C148 C153 99.3(5) . . . . ?
C142 P4 C148 C153 -154.0(4) . . . . ?
Cu2 P4 C148 C153 -30.7(5) . . . . ?
C153 C148 C149 C150 0.0 . . . . ?
P4 C148 C149 C150 -175.7(6) . . . . ?
C148 C149 C150 C151 0.0 . . . . ?
C149 C150 C151 C152 0.0 . . . . ?
C150 C151 C152 C153 0.0 . . . . ?
C151 C152 C153 C148 0.0 . . . . ?
C149 C148 C153 C152 0.0 . . . . ?
P4 C148 C153 C152 176.0(5) . . . . ?
C148 P4 C154 C155 -149.6(5) . . . . ?
C142 P4 C154 C155 104.4(5) . . . . ?
Cu2 P4 C154 C155 -17.8(5) . . . . ?
C148 P4 C154 C159 32.1(6) . . . . ?
C142 P4 C154 C159 -73.9(6) . . . . ?
Cu2 P4 C154 C159 163.8(4) . . . . ?
C159 C154 C155 C156 0.0 . . . . ?
P4 C154 C155 C156 -178.4(6) . . . . ?
C154 C155 C156 C157 0.0 . . . . ?
C155 C156 C157 C158 0.0 . . . . ?
C156 C157 C158 C159 0.0 . . . . ?
C157 C158 C159 C154 0.0 . . . . ?
C155 C154 C159 C158 0.0 . . . . ?
P4 C154 C159 C158 178.3(7) . . . . ?
C203 Re3 C201 O201 -169(21) . . . . ?
C202 Re3 C201 O201 103(21) . . . . ?
N201 Re3 C201 O201 -71(21) . . . . ?
N204 Re3 C201 O201 -28(27) . . . . ?
N202 Re3 C201 O201 4(21) . . . . ?
C203 Re3 C202 O202 -155(23) . . . . ?
C201 Re3 C202 O202 -65(23) . . . . ?
N201 Re3 C202 O202 52(25) . . . . ?
N204 Re3 C202 O202 113(23) . . . . ?
N202 Re3 C202 O202 31(23) . . . . ?
C201 Re3 C203 O203 91(14) . . . . ?
C202 Re3 C203 O203 178(100) . . . . ?
N201 Re3 C203 O203 -5(14) . . . . ?
N204 Re3 C203 O203 -88(14) . . . . ?
N202 Re3 C203 O203 -43(15) . . . . ?
C203 Re3 N201 C213 11.4(9) . . . . ?
C201 Re3 N201 C213 -79.3(9) . . . . ?
C202 Re3 N201 C213 165(3) . . . . ?
N204 Re3 N201 C213 102.7(9) . . . . ?
N202 Re3 N201 C213 -174.4(9) . . . . ?
C203 Re3 N201 C209 -164.8(7) . . . . ?
C201 Re3 N201 C209 104.5(7) . . . . ?
C202 Re3 N201 C209 -12(4) . . . . ?
N204 Re3 N201 C209 -73.5(7) . . . . ?
N202 Re3 N201 C209 9.4(7) . . . . ?
C203 Re3 N202 C208 29(3) . . . . ?
C201 Re3 N202 C208 -104.2(8) . . . . ?
C202 Re3 N202 C208 167.4(8) . . . . ?
N201 Re3 N202 C208 -10.1(7) . . . . ?
N204 Re3 N202 C208 74.2(8) . . . . ?
C203 Re3 N202 C204 -143(2) . . . . ?
C201 Re3 N202 C204 84.0(9) . . . . ?
C202 Re3 N202 C204 -4.4(9) . . . . ?
N201 Re3 N202 C204 178.1(9) . . . . ?
N204 Re3 N202 C204 -97.6(9) . . . . ?
C214 N203 N204 N205 0.2(11) . . . . ?
C214 N203 N204 Re3 -176.5(7) . . . . ?
C203 Re3 N204 N205 51.6(9) . . . . ?
C201 Re3 N204 N205 -90(8) . . . . ?
C202 Re3 N204 N205 139.7(8) . . . . ?
N201 Re3 N204 N205 -46.4(8) . . . . ?
N202 Re3 N204 N205 -121.9(9) . . . . ?
C203 Re3 N204 N203 -132.2(8) . . . . ?
C201 Re3 N204 N203 87(8) . . . . ?
C202 Re3 N204 N203 -44.1(8) . . . . ?
N201 Re3 N204 N203 129.8(8) . . . . ?
N202 Re3 N204 N203 54.3(8) . . . . ?
N203 N204 N205 N206 0.3(11) . . . . ?
Re3 N204 N205 N206 176.9(6) . . . . ?
N204 N205 N206 C214 -0.7(11) . . . . ?
N204 N205 N206 Cu3 -178.9(9) . . . . ?
N207 Cu3 N206 N205 -178.4(12) . . . . ?
P5 Cu3 N206 N205 -51.3(12) . . . . ?
P6 Cu3 N206 N205 74.7(12) . . . . ?
N207 Cu3 N206 C214 3.4(7) . . . . ?
P5 Cu3 N206 C214 130.5(6) . . . . ?
P6 Cu3 N206 C214 -103.5(7) . . . . ?
N206 Cu3 N207 C215 -4.2(8) . . . . ?
P5 Cu3 N207 C215 -118.2(7) . . . . ?
P6 Cu3 N207 C215 100.5(8) . . . . ?
N206 Cu3 N207 C219 -178.8(10) . . . . ?
P5 Cu3 N207 C219 67.3(10) . . . . ?
P6 Cu3 N207 C219 -74.0(9) . . . . ?
C208 N202 C204 C205 0.9(16) . . . . ?
Re3 N202 C204 C205 172.5(9) . . . . ?
N202 C204 C205 C206 0.2(18) . . . . ?
C204 C205 C206 C207 -1.1(19) . . . . ?
C205 C206 C207 C208 0.9(19) . . . . ?
C204 N202 C208 C207 -1.1(16) . . . . ?
Re3 N202 C208 C207 -173.3(9) . . . . ?
C204 N202 C208 C209 -178.5(9) . . . . ?
Re3 N202 C208 C209 9.4(12) . . . . ?
C206 C207 C208 N202 0.2(18) . . . . ?
C206 C207 C208 C209 177.4(11) . . . . ?
C213 N201 C209 C210 -3.8(14) . . . . ?
Re3 N201 C209 C210 172.7(8) . . . . ?
C213 N201 C209 C208 175.7(9) . . . . ?
Re3 N201 C209 C208 -7.8(11) . . . . ?
N202 C208 C209 N201 -1.1(13) . . . . ?
C207 C208 C209 N201 -178.4(10) . . . . ?
N202 C208 C209 C210 178.4(10) . . . . ?
C207 C208 C209 C210 1.1(17) . . . . ?
N201 C209 C210 C211 3.0(16) . . . . ?
C208 C209 C210 C211 -176.4(11) . . . . ?
C209 C210 C211 C212 -0.6(18) . . . . ?
C210 C211 C212 C213 -0.9(19) . . . . ?
C209 N201 C213 C212 2.2(15) . . . . ?
Re3 N201 C213 C212 -173.9(8) . . . . ?
C211 C212 C213 N201 0.1(18) . . . . ?
N204 N203 C214 N206 -0.6(12) . . . . ?
N204 N203 C214 C215 -178.3(11) . . . . ?
N205 N206 C214 N203 0.9(12) . . . . ?
Cu3 N206 C214 N203 179.7(7) . . . . ?
N205 N206 C214 C215 178.7(9) . . . . ?
Cu3 N206 C214 C215 -2.4(12) . . . . ?
C219 N207 C215 C216 -0.8(17) . . . . ?
Cu3 N207 C215 C216 -175.7(9) . . . . ?
C219 N207 C215 C214 179.1(10) . . . . ?
Cu3 N207 C215 C214 4.1(12) . . . . ?
N203 C214 C215 N207 176.4(10) . . . . ?
N206 C214 C215 N207 -1.1(15) . . . . ?
N203 C214 C215 C216 -3.7(18) . . . . ?
N206 C214 C215 C216 178.8(10) . . . . ?
N207 C215 C216 C217 -1.2(19) . . . . ?
C214 C215 C216 C217 178.9(12) . . . . ?
C215 C216 C217 C218 1(2) . . . . ?
C216 C217 C218 C223 -179.8(14) . . . . ?
C216 C217 C218 C219 0(2) . . . . ?
C215 N207 C219 C220 -175.8(11) . . . . ?
Cu3 N207 C219 C220 -1.5(16) . . . . ?
C215 N207 C219 C218 2.6(16) . . . . ?
Cu3 N207 C219 C218 176.9(9) . . . . ?
C217 C218 C219 N207 -2.5(18) . . . . ?
C223 C218 C219 N207 177.8(12) . . . . ?
C217 C218 C219 C220 176.0(12) . . . . ?
C223 C218 C219 C220 -3.8(19) . . . . ?
N207 C219 C220 C221 -179.5(12) . . . . ?
C218 C219 C220 C221 2.0(19) . . . . ?
C219 C220 C221 C222 1(2) . . . . ?
C220 C221 C222 C223 -2(2) . . . . ?
C221 C222 C223 C218 0(3) . . . . ?
C217 C218 C223 C222 -176.9(15) . . . . ?
C219 C218 C223 C222 3(2) . . . . ?
N207 Cu3 P5 C230 -15.6(5) . . . . ?
N206 Cu3 P5 C230 -112.9(4) . . . . ?
P6 Cu3 P5 C230 124.4(3) . . . . ?
N207 Cu3 P5 C224 105.8(4) . . . . ?
N206 Cu3 P5 C224 8.4(4) . . . . ?
P6 Cu3 P5 C224 -114.3(3) . . . . ?
N207 Cu3 P5 C236 -137.4(4) . . . . ?
N206 Cu3 P5 C236 125.3(4) . . . . ?
P6 Cu3 P5 C236 2.6(3) . . . . ?
N207 Cu3 P6 C248 -163.0(4) . . . . ?
N206 Cu3 P6 C248 -77.2(4) . . . . ?
P5 Cu3 P6 C248 49.6(3) . . . . ?
N207 Cu3 P6 C254 -44.1(4) . . . . ?
N206 Cu3 P6 C254 41.6(4) . . . . ?
P5 Cu3 P6 C254 168.5(3) . . . . ?
N207 Cu3 P6 C242 76.0(4) . . . . ?
N206 Cu3 P6 C242 161.7(4) . . . . ?
P5 Cu3 P6 C242 -71.4(3) . . . . ?
C230 P5 C224 C225 -167.6(4) . . . . ?
C236 P5 C224 C225 -60.4(5) . . . . ?
Cu3 P5 C224 C225 60.5(4) . . . . ?
C230 P5 C224 C229 22.1(5) . . . . ?
C236 P5 C224 C229 129.3(5) . . . . ?
Cu3 P5 C224 C229 -109.8(4) . . . . ?
C229 C224 C225 C226 0.0 . . . . ?
P5 C224 C225 C226 -170.5(6) . . . . ?
C224 C225 C226 C227 0.0 . . . . ?
C225 C226 C227 C228 0.0 . . . . ?
C226 C227 C228 C229 0.0 . . . . ?
C227 C228 C229 C224 0.0 . . . . ?
C225 C224 C229 C228 0.0 . . . . ?
P5 C224 C229 C228 169.9(6) . . . . ?
C224 P5 C230 C231 -119.1(5) . . . . ?
C236 P5 C230 C231 131.0(4) . . . . ?
Cu3 P5 C230 C231 4.6(5) . . . . ?
C224 P5 C230 C235 61.3(5) . . . . ?
C236 P5 C230 C235 -48.6(5) . . . . ?
Cu3 P5 C230 C235 -175.0(3) . . . . ?
C235 C230 C231 C232 0.0 . . . . ?
P5 C230 C231 C232 -179.6(6) . . . . ?
C230 C231 C232 C233 0.0 . . . . ?
C231 C232 C233 C234 0.0 . . . . ?
C232 C233 C234 C235 0.0 . . . . ?
C233 C234 C235 C230 0.0 . . . . ?
C231 C230 C235 C234 0.0 . . . . ?
P5 C230 C235 C234 179.6(6) . . . . ?
C230 P5 C236 C237 97.3(5) . . . . ?
C224 P5 C236 C237 -11.2(6) . . . . ?
Cu3 P5 C236 C237 -130.0(4) . . . . ?
C230 P5 C236 C241 -83.2(5) . . . . ?
C224 P5 C236 C241 168.3(4) . . . . ?
Cu3 P5 C236 C241 49.5(5) . . . . ?
C241 C236 C237 C238 0.0 . . . . ?
P5 C236 C237 C238 179.4(6) . . . . ?
C236 C237 C238 C239 0.0 . . . . ?
C237 C238 C239 C240 0.0 . . . . ?
C238 C239 C240 C241 0.0 . . . . ?
C239 C240 C241 C236 0.0 . . . . ?
C239 C240 C241 O204 178.6(8) . . . . ?
C237 C236 C241 C240 0.0 . . . . ?
P5 C236 C241 C240 -179.5(6) . . . . ?
C237 C236 C241 O204 -178.7(7) . . . . ?
P5 C236 C241 O204 1.8(7) . . . . ?
C247 O204 C241 C240 37.2(10) . . . . ?
C247 O204 C241 C236 -144.2(6) . . . . ?
C248 P6 C242 C243 98.2(5) . . . . ?
C254 P6 C242 C243 -12.0(5) . . . . ?
Cu3 P6 C242 C243 -137.0(4) . . . . ?
C248 P6 C242 C247 -90.3(5) . . . . ?
C254 P6 C242 C247 159.5(4) . . . . ?
Cu3 P6 C242 C247 34.5(5) . . . . ?
C247 C242 C243 C244 0.0 . . . . ?
P6 C242 C243 C244 171.4(6) . . . . ?
C242 C243 C244 C245 0.0 . . . . ?
C243 C244 C245 C246 0.0 . . . . ?
C244 C245 C246 C247 0.0 . . . . ?
C241 O204 C247 C246 -100.7(8) . . . . ?
C241 O204 C247 C242 84.6(8) . . . . ?
C245 C246 C247 O204 -174.8(8) . . . . ?
C245 C246 C247 C242 0.0 . . . . ?
C243 C242 C247 O204 174.7(8) . . . . ?
P6 C242 C247 O204 3.2(8) . . . . ?
C243 C242 C247 C246 0.0 . . . . ?
P6 C242 C247 C246 -171.5(6) . . . . ?
C254 P6 C248 C249 -75.7(5) . . . . ?
C242 P6 C248 C249 174.5(4) . . . . ?
Cu3 P6 C248 C249 47.9(4) . . . . ?
C254 P6 C248 C253 106.5(5) . . . . ?
C242 P6 C248 C253 -3.3(5) . . . . ?
Cu3 P6 C248 C253 -129.9(4) . . . . ?
C253 C248 C249 C250 0.0 . . . . ?
P6 C248 C249 C250 -177.8(5) . . . . ?
C248 C249 C250 C251 0.0 . . . . ?
C249 C250 C251 C252 0.0 . . . . ?
C250 C251 C252 C253 0.0 . . . . ?
C251 C252 C253 C248 0.0 . . . . ?
C249 C248 C253 C252 0.0 . . . . ?
P6 C248 C253 C252 177.7(6) . . . . ?
C248 P6 C254 C255 176.5(4) . . . . ?
C242 P6 C254 C255 -72.8(5) . . . . ?
Cu3 P6 C254 C255 53.4(4) . . . . ?
C248 P6 C254 C259 0.4(5) . . . . ?
C242 P6 C254 C259 111.0(5) . . . . ?
Cu3 P6 C254 C259 -122.7(4) . . . . ?
C259 C254 C255 C256 0.0 . . . . ?
P6 C254 C255 C256 -176.3(5) . . . . ?
C254 C255 C256 C257 0.0 . . . . ?
C255 C256 C257 C258 0.0 . . . . ?
C256 C257 C258 C259 0.0 . . . . ?
C257 C258 C259 C254 0.0 . . . . ?
C255 C254 C259 C258 0.0 . . . . ?
P6 C254 C259 C258 176.1(6) . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.03
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         5.318
_refine_diff_density_min         -2.836
_refine_diff_density_rms         0.218
