# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_compound_1
_database_code_depnum_ccdc_archive 'CCDC 1866320'
_audit_update_record             
;
2018-09-06 deposited with the CCDC.
2018-10-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C6 Cl12 O12 Re3 Zn, 4(C16H36 N)'
_chemical_formula_sum            'C70 H144 Cl12 N4 O12 Re3 Zn'
_chemical_formula_weight         2283.25

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'
Cl Cl 0.1484 0.1585 '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'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.8127(6)
_cell_length_b                   19.3312(11)
_cell_length_c                   25.2227(15)
_cell_angle_alpha                84.454(2)
_cell_angle_beta                 83.079(2)
_cell_angle_gamma                81.716(2)
_cell_volume                     4684.8(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    28449
_cell_measurement_theta_min      2.7
_cell_measurement_theta_max      28.4

_exptl_crystal_description       parallelepipeds
_exptl_crystal_colour            'pale green'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.619
_exptl_crystal_F_000             2294
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.172
_exptl_absorpt_coefficient_mu    4.511
_shelx_estimated_absorpt_T_min   0.165
_shelx_estimated_absorpt_T_max   0.500
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.378
_exptl_absorpt_correction_T_max  0.498
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'PHOTON II detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            171189
_diffrn_reflns_av_unetI/netI     0.0204
_diffrn_reflns_av_R_equivalents  0.0289
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         2.233
_diffrn_reflns_theta_max         30.510
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             28449
_reflns_number_gt                26063
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX'
_computing_cell_refinement       'Bruker APEX'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0227P)²+4.6435P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         28449
_refine_ls_number_parameters     919
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0232
_refine_ls_R_factor_gt           0.0195
_refine_ls_wR_factor_ref         0.0497
_refine_ls_wR_factor_gt          0.0478
_refine_ls_goodness_of_fit_ref   0.992
_refine_ls_restrained_S_all      0.992
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Re1 Re 0.37433(2) -0.02718(2) 0.85430(2) 0.01631(2) Uani 1 1 d . . . . .
Re2 Re 0.29204(2) 0.47873(2) 0.82865(2) 0.01533(2) Uani 1 1 d . . . . .
Re3 Re 0.65518(2) 0.21829(2) 0.53967(2) 0.01933(2) Uani 1 1 d . . . . .
Zn1 Zn 0.45805(2) 0.22495(2) 0.75012(2) 0.01547(4) Uani 1 1 d . . . . .
Cl1 Cl 0.45712(5) 0.00281(3) 0.93045(2) 0.02832(10) Uani 1 1 d . . . . .
Cl2 Cl 0.29138(6) -0.04487(3) 0.77385(2) 0.03324(11) Uani 1 1 d . . . . .
Cl3 Cl 0.51726(5) -0.13236(2) 0.85539(2) 0.02844(10) Uani 1 1 d . . . . .
Cl4 Cl 0.18607(5) -0.06919(2) 0.90401(2) 0.02277(9) Uani 1 1 d . . . . .
Cl5 Cl 0.09733(5) 0.43129(3) 0.87001(2) 0.02851(10) Uani 1 1 d . . . . .
Cl6 Cl 0.49533(5) 0.51536(3) 0.78204(2) 0.02196(8) Uani 1 1 d . . . . .
Cl7 Cl 0.15747(5) 0.57900(3) 0.79679(2) 0.02451(9) Uani 1 1 d . . . . .
Cl8 Cl 0.32573(5) 0.52399(3) 0.90668(2) 0.02338(9) Uani 1 1 d . . . . .
Cl9 Cl 0.77685(5) 0.10574(3) 0.55390(2) 0.02928(10) Uani 1 1 d . . . . .
Cl10 Cl 0.52201(5) 0.32946(3) 0.53382(2) 0.03149(11) Uani 1 1 d . . . . .
Cl11 Cl 0.84461(5) 0.26176(3) 0.49115(2) 0.02763(10) Uani 1 1 d . . . . .
Cl12 Cl 0.56271(6) 0.18287(4) 0.46853(2) 0.03486(12) Uani 1 1 d . . . . .
O1 O 0.56822(13) 0.12907(7) 0.77161(5) 0.0192(3) Uani 1 1 d . . . . .
O2 O 0.52815(14) 0.02388(7) 0.80964(6) 0.0239(3) Uani 1 1 d . . . . .
O3 O 0.27163(13) 0.07534(7) 0.84483(6) 0.0201(3) Uani 1 1 d . . . . .
O4 O 0.29734(13) 0.17831(7) 0.79851(5) 0.0187(2) Uani 1 1 d . . . . .
O5 O 0.33841(14) 0.32102(7) 0.72976(5) 0.0180(2) Uani 1 1 d . . . . .
O6 O 0.27488(13) 0.42543(7) 0.76284(5) 0.0170(2) Uani 1 1 d . . . . .
O7 O 0.41134(14) 0.38388(7) 0.84673(5) 0.0197(3) Uani 1 1 d . . . . .
O8 O 0.49275(14) 0.28130(7) 0.81277(5) 0.0192(3) Uani 1 1 d . . . . .
O9 O 0.63427(13) 0.24849(7) 0.69785(5) 0.0189(2) Uani 1 1 d . . . . .
O10 O 0.71293(13) 0.24291(7) 0.61106(5) 0.0195(3) Uani 1 1 d . . . . .
O11 O 0.49564(14) 0.18580(8) 0.59354(5) 0.0228(3) Uani 1 1 d . . . . .
O12 O 0.41148(13) 0.18809(7) 0.67963(5) 0.0186(2) Uani 1 1 d . . . . .
N1 N 0.87168(15) 0.15231(8) 0.89035(6) 0.0158(3) Uani 1 1 d . . . . .
N2 N 0.73289(15) 0.63168(8) 0.89491(6) 0.0153(3) Uani 1 1 d . . . . .
N3 N 0.29677(18) 0.54563(10) 0.61820(7) 0.0251(3) Uani 1 1 d . . . . .
N4 N 0.21073(16) 0.05127(9) 0.59576(7) 0.0206(3) Uani 1 1 d . . . . .
C1 C 0.49194(18) 0.08840(9) 0.79653(7) 0.0171(3) Uani 1 1 d . . . . .
C2 C 0.34055(17) 0.11741(9) 0.81428(7) 0.0161(3) Uani 1 1 d . . . . .
C3 C 0.33798(17) 0.36300(9) 0.76377(7) 0.0149(3) Uani 1 1 d . . . . .
C4 C 0.42219(18) 0.33967(9) 0.81168(7) 0.0159(3) Uani 1 1 d . . . . .
C5 C 0.62559(18) 0.23346(9) 0.65201(7) 0.0166(3) Uani 1 1 d . . . . .
C6 C 0.49896(18) 0.19976(9) 0.64176(7) 0.0167(3) Uani 1 1 d . . . . .
C7 C 1.1577(2) 0.12316(13) 1.04930(9) 0.0310(5) Uani 1 1 d . . . . .
H7A H 1.2222 0.0885 1.0680 0.047 Uiso 1 1 calc R U . . .
H7B H 1.0762 0.1376 1.0742 0.047 Uiso 1 1 calc R U . . .
H7C H 1.2036 0.1642 1.0358 0.047 Uiso 1 1 calc R U . . .
C8 C 1.1131(2) 0.09092(11) 1.00255(8) 0.0249(4) Uani 1 1 d . . . . .
H8A H 1.0682 0.0491 1.0163 0.030 Uiso 1 1 calc R U . . .
H8B H 1.1960 0.0754 0.9780 0.030 Uiso 1 1 calc R U . . .
C9 C 1.0127(2) 0.14232(10) 0.97146(8) 0.0209(4) Uani 1 1 d . . . . .
H9A H 0.9305 0.1591 0.9959 0.025 Uiso 1 1 calc R U . . .
H9B H 1.0582 0.1834 0.9562 0.025 Uiso 1 1 calc R U . . .
C10 C 0.96780(18) 0.10666(9) 0.92665(7) 0.0178(3) Uani 1 1 d . . . . .
H10A H 0.9209 0.0664 0.9429 0.021 Uiso 1 1 calc R U . . .
H10B H 1.0519 0.0876 0.9041 0.021 Uiso 1 1 calc R U . . .
C11 C 0.83053(18) 0.10613(10) 0.85083(8) 0.0186(3) Uani 1 1 d . . . . .
H11A H 0.7536 0.1328 0.8323 0.022 Uiso 1 1 calc R U . . .
H11B H 0.7953 0.0648 0.8712 0.022 Uiso 1 1 calc R U . . .
C12 C 0.9477(2) 0.08051(12) 0.80853(9) 0.0275(4) Uani 1 1 d . . . . .
H12A H 0.9802 0.1213 0.7864 0.033 Uiso 1 1 calc R U . . .
H12B H 1.0266 0.0550 0.8265 0.033 Uiso 1 1 calc R U . . .
C13 C 0.8979(2) 0.03208(11) 0.77253(8) 0.0251(4) Uani 1 1 d . . . . .
H13A H 0.8116 0.0558 0.7586 0.030 Uiso 1 1 calc R U . . .
H13B H 0.9686 0.0241 0.7415 0.030 Uiso 1 1 calc R U . . .
C14 C 0.8710(3) -0.03805(12) 0.80063(11) 0.0379(5) Uani 1 1 d . . . . .
H14A H 0.8392 -0.0663 0.7755 0.057 Uiso 1 1 calc R U . . .
H14B H 0.7996 -0.0308 0.8310 0.057 Uiso 1 1 calc R U . . .
H14C H 0.9566 -0.0626 0.8136 0.057 Uiso 1 1 calc R U . . .
C15 C 0.4202(2) 0.20591(13) 0.94752(10) 0.0341(5) Uani 1 1 d . . . . .
H15A H 0.3389 0.2309 0.9673 0.051 Uiso 1 1 calc R U . . .
H15B H 0.3926 0.1669 0.9311 0.051 Uiso 1 1 calc R U . . .
H15C H 0.4602 0.2382 0.9195 0.051 Uiso 1 1 calc R U . . .
C16 C 0.5273(2) 0.17754(12) 0.98576(8) 0.0261(4) Uani 1 1 d . . . . .
H16A H 0.4845 0.1466 1.0146 0.031 Uiso 1 1 calc R U . . .
H16B H 0.5530 0.2173 1.0026 0.031 Uiso 1 1 calc R U . . .
C17 C 0.65954(19) 0.13643(10) 0.95953(8) 0.0217(4) Uani 1 1 d . . . . .
H17A H 0.7168 0.1131 0.9876 0.026 Uiso 1 1 calc R U . . .
H17B H 0.6349 0.0998 0.9390 0.026 Uiso 1 1 calc R U . . .
C18 C 0.74147(18) 0.18565(9) 0.92239(7) 0.0175(3) Uani 1 1 d . . . . .
H18A H 0.7683 0.2205 0.9441 0.021 Uiso 1 1 calc R U . . .
H18B H 0.6795 0.2115 0.8968 0.021 Uiso 1 1 calc R U . . .
C19 C 0.94747(19) 0.21039(9) 0.86126(7) 0.0182(3) Uani 1 1 d . . . . .
H19A H 1.0351 0.1887 0.8422 0.022 Uiso 1 1 calc R U . . .
H19B H 0.9721 0.2390 0.8883 0.022 Uiso 1 1 calc R U . . .
C20 C 0.8680(2) 0.25908(11) 0.82096(8) 0.0239(4) Uani 1 1 d . . . . .
H20A H 0.8377 0.2312 0.7947 0.029 Uiso 1 1 calc R U . . .
H20B H 0.7845 0.2850 0.8398 0.029 Uiso 1 1 calc R U . . .
C21 C 0.9609(3) 0.31061(11) 0.79206(9) 0.0309(5) Uani 1 1 d . . . . .
H21A H 1.0012 0.3334 0.8188 0.037 Uiso 1 1 calc R U . . .
H21B H 1.0380 0.2848 0.7698 0.037 Uiso 1 1 calc R U . . .
C22 C 0.8816(4) 0.36656(14) 0.75655(11) 0.0493(7) Uani 1 1 d . . . . .
H22A H 0.9445 0.3987 0.7387 0.074 Uiso 1 1 calc R U . . .
H22B H 0.8062 0.3928 0.7786 0.074 Uiso 1 1 calc R U . . .
H22C H 0.8430 0.3442 0.7296 0.074 Uiso 1 1 calc R U . . .
C23 C 0.6107(2) 0.38602(11) 0.95357(9) 0.0278(4) Uani 1 1 d . . . . .
H23A H 0.6135 0.3401 0.9398 0.042 Uiso 1 1 calc R U . . .
H23B H 0.5142 0.4057 0.9633 0.042 Uiso 1 1 calc R U . . .
H23C H 0.6612 0.3807 0.9853 0.042 Uiso 1 1 calc R U . . .
C24 C 0.6779(2) 0.43510(10) 0.91058(8) 0.0226(4) Uani 1 1 d . . . . .
H24A H 0.6279 0.4396 0.8784 0.027 Uiso 1 1 calc R U . . .
H24B H 0.7749 0.4146 0.9004 0.027 Uiso 1 1 calc R U . . .
C25 C 0.6766(2) 0.50787(10) 0.92979(8) 0.0206(3) Uani 1 1 d . . . . .
H25A H 0.5814 0.5265 0.9442 0.025 Uiso 1 1 calc R U . . .
H25B H 0.7374 0.5049 0.9587 0.025 Uiso 1 1 calc R U . . .
C26 C 0.72735(19) 0.55628(9) 0.88303(7) 0.0179(3) Uani 1 1 d . . . . .
H26A H 0.6664 0.5573 0.8543 0.022 Uiso 1 1 calc R U . . .
H26B H 0.8215 0.5358 0.8688 0.022 Uiso 1 1 calc R U . . .
C27 C 0.80617(19) 0.66581(9) 0.84508(7) 0.0170(3) Uani 1 1 d . . . . .
H27A H 0.7479 0.6676 0.8154 0.020 Uiso 1 1 calc R U . . .
H27B H 0.8941 0.6355 0.8352 0.020 Uiso 1 1 calc R U . . .
C28 C 0.8389(2) 0.73959(10) 0.84956(8) 0.0209(4) Uani 1 1 d . . . . .
H28A H 0.9029 0.7384 0.8772 0.025 Uiso 1 1 calc R U . . .
H28B H 0.7526 0.7705 0.8605 0.025 Uiso 1 1 calc R U . . .
C29 C 0.9056(2) 0.76870(11) 0.79554(9) 0.0265(4) Uani 1 1 d . . . . .
H29A H 0.9453 0.8115 0.8009 0.032 Uiso 1 1 calc R U . . .
H29B H 0.9827 0.7336 0.7822 0.032 Uiso 1 1 calc R U . . .
C30 C 0.8060(2) 0.78645(12) 0.75373(9) 0.0320(5) Uani 1 1 d . . . . .
H30A H 0.8548 0.8048 0.7203 0.048 Uiso 1 1 calc R U . . .
H30B H 0.7304 0.8220 0.7662 0.048 Uiso 1 1 calc R U . . .
H30C H 0.7680 0.7441 0.7475 0.048 Uiso 1 1 calc R U . . .
C31 C 1.0242(2) 0.67167(12) 1.00869(9) 0.0300(4) Uani 1 1 d . . . . .
H31A H 1.0649 0.6672 1.0427 0.045 Uiso 1 1 calc R U . . .
H31B H 0.9297 0.6965 1.0135 0.045 Uiso 1 1 calc R U . . .
H31C H 1.0803 0.6981 0.9814 0.045 Uiso 1 1 calc R U . . .
C32 C 1.0207(2) 0.59912(10) 0.99090(8) 0.0232(4) Uani 1 1 d . . . . .
H32A H 0.9654 0.5726 1.0191 0.028 Uiso 1 1 calc R U . . .
H32B H 1.1162 0.5740 0.9874 0.028 Uiso 1 1 calc R U . . .
C33 C 0.95954(19) 0.59970(10) 0.93785(7) 0.0190(3) Uani 1 1 d . . . . .
H33A H 1.0139 0.6260 0.9092 0.023 Uiso 1 1 calc R U . . .
H33B H 0.9645 0.5510 0.9279 0.023 Uiso 1 1 calc R U . . .
C34 C 0.80955(18) 0.63392(9) 0.94321(7) 0.0174(3) Uani 1 1 d . . . . .
H34A H 0.7594 0.6105 0.9747 0.021 Uiso 1 1 calc R U . . .
H34B H 0.8073 0.6836 0.9504 0.021 Uiso 1 1 calc R U . . .
C35 C 0.58760(18) 0.67043(10) 0.90838(8) 0.0195(3) Uani 1 1 d . . . . .
H35A H 0.5403 0.6428 0.9383 0.023 Uiso 1 1 calc R U . . .
H35B H 0.5973 0.7158 0.9217 0.023 Uiso 1 1 calc R U . . .
C36 C 0.49382(19) 0.68519(10) 0.86408(8) 0.0219(4) Uani 1 1 d . . . . .
H36A H 0.4866 0.6411 0.8482 0.026 Uiso 1 1 calc R U . . .
H36B H 0.5320 0.7181 0.8355 0.026 Uiso 1 1 calc R U . . .
C37 C 0.3499(2) 0.71761(11) 0.88832(10) 0.0289(4) Uani 1 1 d . . . . .
H37A H 0.3072 0.6817 0.9128 0.035 Uiso 1 1 calc R U . . .
H37B H 0.3608 0.7564 0.9097 0.035 Uiso 1 1 calc R U . . .
C38 C 0.2543(2) 0.74539(13) 0.84589(12) 0.0417(6) Uani 1 1 d . . . . .
H38A H 0.1646 0.7658 0.8632 0.063 Uiso 1 1 calc R U . . .
H38B H 0.2408 0.7069 0.8253 0.063 Uiso 1 1 calc R U . . .
H38C H 0.2956 0.7814 0.8217 0.063 Uiso 1 1 calc R U . . .
C39 C 0.5075(5) 0.7286(2) 0.70137(16) 0.0768(12) Uani 1 1 d . . . . .
H39A H 0.5664 0.7657 0.6920 0.115 Uiso 1 1 calc R U . . .
H39B H 0.5535 0.6916 0.7250 0.115 Uiso 1 1 calc R U . . .
H39C H 0.4187 0.7482 0.7198 0.115 Uiso 1 1 calc R U . . .
C40 C 0.4822(4) 0.69784(18) 0.65051(13) 0.0572(8) Uani 1 1 d . . . . .
H40A H 0.5721 0.6784 0.6318 0.069 Uiso 1 1 calc R U . . .
H40B H 0.4380 0.7355 0.6263 0.069 Uiso 1 1 calc R U . . .
C41 C 0.3893(3) 0.63993(13) 0.66314(10) 0.0354(5) Uani 1 1 d . . . . .
H41A H 0.4373 0.6000 0.6844 0.043 Uiso 1 1 calc R U . . .
H41B H 0.3028 0.6580 0.6848 0.043 Uiso 1 1 calc R U . . .
C42 C 0.3547(2) 0.61511(12) 0.61175(9) 0.0290(4) Uani 1 1 d . . . . .
H42A H 0.4397 0.6108 0.5862 0.035 Uiso 1 1 calc R U . . .
H42B H 0.2863 0.6514 0.5958 0.035 Uiso 1 1 calc R U . . .
C43 C 0.2719(2) 0.52921(12) 0.56267(8) 0.0270(4) Uani 1 1 d . . . . .
H43A H 0.2094 0.5689 0.5473 0.032 Uiso 1 1 calc R U . . .
H43B H 0.3613 0.5263 0.5397 0.032 Uiso 1 1 calc R U . . .
C44 C 0.2099(2) 0.46225(13) 0.56000(9) 0.0293(4) Uani 1 1 d . . . . .
H44A H 0.1160 0.4661 0.5797 0.035 Uiso 1 1 calc R U . . .
H44B H 0.2679 0.4221 0.5772 0.035 Uiso 1 1 calc R U . . .
C45 C 0.2017(3) 0.44954(14) 0.50195(10) 0.0390(6) Uani 1 1 d . . . . .
H45A H 0.1411 0.4892 0.4855 0.047 Uiso 1 1 calc R U . . .
H45B H 0.2953 0.4483 0.4821 0.047 Uiso 1 1 calc R U . . .
C46 C 0.1458(3) 0.38153(16) 0.49616(12) 0.0484(7) Uani 1 1 d . . . . .
H46A H 0.1437 0.3758 0.4581 0.073 Uiso 1 1 calc R U . . .
H46B H 0.0519 0.3830 0.5147 0.073 Uiso 1 1 calc R U . . .
H46C H 0.2060 0.3419 0.5120 0.073 Uiso 1 1 calc R U . . .
C47 C 0.7780(3) 0.40605(14) 0.61475(11) 0.0388(6) Uani 1 1 d . . . . .
H47A H 0.8321 0.3681 0.6350 0.058 Uiso 1 1 calc R U . . .
H47B H 0.8238 0.4483 0.6114 0.058 Uiso 1 1 calc R U . . .
H47C H 0.7714 0.3919 0.5790 0.058 Uiso 1 1 calc R U . . .
C48 C 0.6341(2) 0.42117(13) 0.64386(9) 0.0332(5) Uani 1 1 d . . . . .
H48A H 0.6415 0.4346 0.6802 0.040 Uiso 1 1 calc R U . . .
H48B H 0.5892 0.3780 0.6479 0.040 Uiso 1 1 calc R U . . .
C49 C 0.5442(2) 0.47961(11) 0.61441(9) 0.0261(4) Uani 1 1 d . . . . .
H49A H 0.5838 0.5241 0.6132 0.031 Uiso 1 1 calc R U . . .
H49B H 0.5421 0.4682 0.5771 0.031 Uiso 1 1 calc R U . . .
C50 C 0.3984(2) 0.48810(11) 0.64287(8) 0.0254(4) Uani 1 1 d . . . . .
H50A H 0.4033 0.4978 0.6804 0.030 Uiso 1 1 calc R U . . .
H50B H 0.3611 0.4430 0.6439 0.030 Uiso 1 1 calc R U . . .
C51 C 0.1632(2) 0.55058(15) 0.65595(9) 0.0348(5) Uani 1 1 d . . . . .
H51A H 0.1337 0.5034 0.6625 0.042 Uiso 1 1 calc R U . . .
H51B H 0.1828 0.5646 0.6907 0.042 Uiso 1 1 calc R U . . .
C52 C 0.0438(3) 0.60148(19) 0.63642(11) 0.0503(8) Uani 1 1 d . . . . .
H52A H 0.0062 0.5803 0.6081 0.060 Uiso 1 1 calc R U . . .
H52B H 0.0804 0.6446 0.6199 0.060 Uiso 1 1 calc R U . . .
C53 C -0.0740(3) 0.62208(18) 0.67896(13) 0.0529(7) Uani 1 1 d . . . . .
H53A H -0.0388 0.6447 0.7072 0.063 Uiso 1 1 calc R U . . .
H53B H -0.1454 0.6563 0.6627 0.063 Uiso 1 1 calc R U . . .
C54 C -0.1335(5) 0.5627(2) 0.7019(2) 0.0861(13) Uani 1 1 d . . . . .
H54A H -0.2088 0.5767 0.7295 0.129 Uiso 1 1 calc R U . . .
H54B H -0.0628 0.5289 0.7181 0.129 Uiso 1 1 calc R U . . .
H54C H -0.1702 0.5410 0.6741 0.129 Uiso 1 1 calc R U . . .
C55 C 0.1861(3) 0.19600(13) 0.41743(10) 0.0356(5) Uani 1 1 d . . . . .
H55A H 0.1450 0.1994 0.3836 0.053 Uiso 1 1 calc R U . . .
H55B H 0.2873 0.1901 0.4102 0.053 Uiso 1 1 calc R U . . .
H55C H 0.1545 0.2389 0.4357 0.053 Uiso 1 1 calc R U . . .
C56 C 0.1417(2) 0.13327(12) 0.45295(8) 0.0279(4) Uani 1 1 d . . . . .
H56A H 0.1718 0.0901 0.4341 0.034 Uiso 1 1 calc R U . . .
H56B H 0.0394 0.1390 0.4599 0.034 Uiso 1 1 calc R U . . .
C57 C 0.2038(2) 0.12546(13) 0.50616(9) 0.0317(5) Uani 1 1 d . . . . .
H57A H 0.3061 0.1179 0.4994 0.038 Uiso 1 1 calc R U . . .
H57B H 0.1763 0.1691 0.5246 0.038 Uiso 1 1 calc R U . . .
C58 C 0.1547(2) 0.06436(11) 0.54168(8) 0.0237(4) Uani 1 1 d . . . . .
H58A H 0.1811 0.0214 0.5224 0.028 Uiso 1 1 calc R U . . .
H58B H 0.0523 0.0725 0.5477 0.028 Uiso 1 1 calc R U . . .
C59 C 0.36559(18) 0.02615(11) 0.58700(8) 0.0209(4) Uani 1 1 d . . . . .
H59A H 0.3800 -0.0164 0.5671 0.025 Uiso 1 1 calc R U . . .
H59B H 0.4112 0.0628 0.5643 0.025 Uiso 1 1 calc R U . . .
C60 C 0.4357(2) 0.00953(11) 0.63805(8) 0.0240(4) Uani 1 1 d . . . . .
H60A H 0.4454 0.0537 0.6532 0.029 Uiso 1 1 calc R U . . .
H60B H 0.3778 -0.0177 0.6648 0.029 Uiso 1 1 calc R U . . .
C61 C 0.5776(2) -0.03242(12) 0.62660(9) 0.0285(4) Uani 1 1 d . . . . .
H61A H 0.5667 -0.0791 0.6158 0.034 Uiso 1 1 calc R U . . .
H61B H 0.6306 -0.0080 0.5964 0.034 Uiso 1 1 calc R U . . .
C62 C 0.6578(3) -0.04179(17) 0.67516(11) 0.0485(7) Uani 1 1 d . . . . .
H62A H 0.7486 -0.0691 0.6664 0.073 Uiso 1 1 calc R U . . .
H62B H 0.6063 -0.0666 0.7050 0.073 Uiso 1 1 calc R U . . .
H62C H 0.6704 0.0043 0.6855 0.073 Uiso 1 1 calc R U . . .
C63 C 0.1322(3) -0.20059(16) 0.65346(14) 0.0535(7) Uani 1 1 d . . . . .
H63A H 0.0743 -0.2270 0.6801 0.080 Uiso 1 1 calc R U . . .
H63B H 0.2293 -0.2119 0.6605 0.080 Uiso 1 1 calc R U . . .
H63C H 0.1225 -0.2133 0.6175 0.080 Uiso 1 1 calc R U . . .
C64 C 0.0876(3) -0.12453(14) 0.65674(12) 0.0428(6) Uani 1 1 d . . . . .
H64A H 0.0945 -0.1127 0.6936 0.051 Uiso 1 1 calc R U . . .
H64B H -0.0110 -0.1139 0.6502 0.051 Uiso 1 1 calc R U . . .
C65 C 0.1721(2) -0.07790(12) 0.61712(11) 0.0354(5) Uani 1 1 d . . . . .
H65A H 0.2722 -0.0928 0.6193 0.042 Uiso 1 1 calc R U . . .
H65B H 0.1523 -0.0825 0.5801 0.042 Uiso 1 1 calc R U . . .
C66 C 0.1344(2) -0.00288(11) 0.63045(9) 0.0259(4) Uani 1 1 d . . . . .
H66A H 0.1508 -0.0003 0.6681 0.031 Uiso 1 1 calc R U . . .
H66B H 0.0339 0.0105 0.6282 0.031 Uiso 1 1 calc R U . . .
C67 C 0.1905(2) 0.11794(11) 0.62498(8) 0.0240(4) Uani 1 1 d . . . . .
H67A H 0.2463 0.1520 0.6040 0.029 Uiso 1 1 calc R U . . .
H67B H 0.2277 0.1065 0.6600 0.029 Uiso 1 1 calc R U . . .
C68 C 0.0414(2) 0.15343(12) 0.63482(10) 0.0302(5) Uani 1 1 d . . . . .
H68A H -0.0164 0.1204 0.6560 0.036 Uiso 1 1 calc R U . . .
H68B H 0.0032 0.1672 0.6002 0.036 Uiso 1 1 calc R U . . .
C69 C 0.0389(2) 0.21852(12) 0.66531(10) 0.0320(5) Uani 1 1 d . . . . .
H69A H -0.0585 0.2358 0.6778 0.038 Uiso 1 1 calc R U . . .
H69B H 0.0885 0.2047 0.6974 0.038 Uiso 1 1 calc R U . . .
C70 C 0.1034(3) 0.27783(13) 0.63302(12) 0.0406(6) Uani 1 1 d . . . . .
H70A H 0.0992 0.3170 0.6554 0.061 Uiso 1 1 calc R U . . .
H70B H 0.0526 0.2935 0.6019 0.061 Uiso 1 1 calc R U . . .
H70C H 0.2003 0.2615 0.6208 0.061 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Re1 O2 2.0798(13) . ?
Re1 O3 2.0955(13) . ?
Re1 Cl3 2.2974(5) . ?
Re1 Cl4 2.3069(5) . ?
Re1 Cl1 2.3265(5) . ?
Re1 Cl2 2.3471(5) . ?
Re2 O7 2.0709(13) . ?
Re2 O6 2.0721(13) . ?
Re2 Cl8 2.3068(5) . ?
Re2 Cl7 2.3160(5) . ?
Re2 Cl5 2.3279(5) . ?
Re2 Cl6 2.3545(5) . ?
Re3 O10 2.0687(13) . ?
Re3 O11 2.0730(14) . ?
Re3 Cl12 2.3065(5) . ?
Re3 Cl11 2.3157(5) . ?
Re3 Cl9 2.3434(5) . ?
Re3 Cl10 2.3504(5) . ?
Zn1 O1 2.0659(13) . ?
Zn1 O8 2.0900(13) . ?
Zn1 O12 2.1005(13) . ?
Zn1 O5 2.1033(13) . ?
Zn1 O9 2.1206(13) . ?
Zn1 O4 2.1267(13) . ?
O1 C1 1.239(2) . ?
O2 C1 1.270(2) . ?
O3 C2 1.275(2) . ?
O4 C2 1.237(2) . ?
O5 C3 1.236(2) . ?
O6 C3 1.274(2) . ?
O7 C4 1.273(2) . ?
O8 C4 1.236(2) . ?
O9 C5 1.235(2) . ?
O10 C5 1.277(2) . ?
O11 C6 1.276(2) . ?
O12 C6 1.232(2) . ?
N1 C19 1.517(2) . ?
N1 C18 1.522(2) . ?
N1 C10 1.523(2) . ?
N1 C11 1.525(2) . ?
N2 C27 1.514(2) . ?
N2 C34 1.514(2) . ?
N2 C26 1.526(2) . ?
N2 C35 1.528(2) . ?
N3 C42 1.520(3) . ?
N3 C43 1.521(3) . ?
N3 C51 1.521(3) . ?
N3 C50 1.521(3) . ?
N4 C58 1.517(2) . ?
N4 C66 1.521(3) . ?
N4 C67 1.522(2) . ?
N4 C59 1.523(2) . ?
C1 C2 1.539(2) . ?
C3 C4 1.541(2) . ?
C5 C6 1.542(2) . ?
C7 C8 1.522(3) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C9 1.525(3) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.518(3) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.533(3) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.531(3) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.511(3) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.520(3) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.533(3) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.515(3) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.524(3) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.522(3) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.522(3) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.523(3) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C25 1.529(3) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.515(3) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.524(3) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C29 1.531(3) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.506(3) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.519(3) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C33 1.529(3) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.520(2) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.512(3) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C37 1.540(3) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C38 1.517(3) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 C40 1.525(5) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 C41 1.530(4) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 C42 1.516(3) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C44 1.518(3) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 C45 1.521(3) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 C46 1.521(4) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 C48 1.514(3) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 C49 1.522(3) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 C50 1.516(3) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 C52 1.515(4) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 C53 1.516(4) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 C54 1.406(5) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 C56 1.520(3) . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 C57 1.525(3) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C57 C58 1.512(3) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C59 C60 1.518(3) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C60 C61 1.518(3) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C61 C62 1.517(3) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 C64 1.480(4) . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 C65 1.530(3) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C65 C66 1.504(3) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C67 C68 1.525(3) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C68 C69 1.533(3) . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C69 C70 1.511(4) . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 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
O2 Re1 O3 78.80(5) . . ?
O2 Re1 Cl3 91.50(4) . . ?
O3 Re1 Cl3 170.28(4) . . ?
O2 Re1 Cl4 172.30(4) . . ?
O3 Re1 Cl4 93.52(4) . . ?
Cl3 Re1 Cl4 96.184(18) . . ?
O2 Re1 Cl1 87.20(5) . . ?
O3 Re1 Cl1 88.62(4) . . ?
Cl3 Re1 Cl1 91.67(2) . . ?
Cl4 Re1 Cl1 92.111(19) . . ?
O2 Re1 Cl2 88.66(5) . . ?
O3 Re1 Cl2 86.12(4) . . ?
Cl3 Re1 Cl2 92.98(2) . . ?
Cl4 Re1 Cl2 91.378(19) . . ?
Cl1 Re1 Cl2 173.85(2) . . ?
O7 Re2 O6 79.11(5) . . ?
O7 Re2 Cl8 93.29(4) . . ?
O6 Re2 Cl8 172.32(4) . . ?
O7 Re2 Cl7 171.92(4) . . ?
O6 Re2 Cl7 92.89(4) . . ?
Cl8 Re2 Cl7 94.732(17) . . ?
O7 Re2 Cl5 88.96(4) . . ?
O6 Re2 Cl5 87.09(4) . . ?
Cl8 Re2 Cl5 91.744(18) . . ?
Cl7 Re2 Cl5 91.76(2) . . ?
O7 Re2 Cl6 86.75(4) . . ?
O6 Re2 Cl6 87.64(4) . . ?
Cl8 Re2 Cl6 93.037(18) . . ?
Cl7 Re2 Cl6 91.849(18) . . ?
Cl5 Re2 Cl6 173.752(17) . . ?
O10 Re3 O11 79.13(5) . . ?
O10 Re3 Cl12 170.80(4) . . ?
O11 Re3 Cl12 91.70(4) . . ?
O10 Re3 Cl11 91.73(4) . . ?
O11 Re3 Cl11 170.80(4) . . ?
Cl12 Re3 Cl11 97.45(2) . . ?
O10 Re3 Cl9 88.66(4) . . ?
O11 Re3 Cl9 87.78(4) . . ?
Cl12 Re3 Cl9 90.16(2) . . ?
Cl11 Re3 Cl9 93.127(19) . . ?
O10 Re3 Cl10 87.92(4) . . ?
O11 Re3 Cl10 87.25(4) . . ?
Cl12 Re3 Cl10 92.51(2) . . ?
Cl11 Re3 Cl10 91.38(2) . . ?
Cl9 Re3 Cl10 174.419(19) . . ?
O1 Zn1 O8 99.52(5) . . ?
O1 Zn1 O12 91.40(5) . . ?
O8 Zn1 O12 168.61(5) . . ?
O1 Zn1 O5 177.65(5) . . ?
O8 Zn1 O5 80.79(5) . . ?
O12 Zn1 O5 88.44(5) . . ?
O1 Zn1 O9 88.41(5) . . ?
O8 Zn1 O9 96.47(5) . . ?
O12 Zn1 O9 80.48(5) . . ?
O5 Zn1 O9 93.88(5) . . ?
O1 Zn1 O4 80.85(5) . . ?
O8 Zn1 O4 91.83(5) . . ?
O12 Zn1 O4 93.13(5) . . ?
O5 Zn1 O4 96.81(5) . . ?
O9 Zn1 O4 167.39(5) . . ?
C1 O1 Zn1 111.68(11) . . ?
C1 O2 Re1 114.83(11) . . ?
C2 O3 Re1 114.25(11) . . ?
C2 O4 Zn1 110.09(11) . . ?
C3 O5 Zn1 110.86(11) . . ?
C3 O6 Re2 114.73(11) . . ?
C4 O7 Re2 115.05(11) . . ?
C4 O8 Zn1 111.18(11) . . ?
C5 O9 Zn1 110.71(11) . . ?
C5 O10 Re3 114.95(11) . . ?
C6 O11 Re3 114.71(12) . . ?
C6 O12 Zn1 111.26(11) . . ?
C19 N1 C18 108.43(13) . . ?
C19 N1 C10 108.75(13) . . ?
C18 N1 C10 111.38(14) . . ?
C19 N1 C11 111.03(14) . . ?
C18 N1 C11 109.01(13) . . ?
C10 N1 C11 108.25(13) . . ?
C27 N2 C34 111.01(14) . . ?
C27 N2 C26 106.08(13) . . ?
C34 N2 C26 111.20(13) . . ?
C27 N2 C35 111.30(13) . . ?
C34 N2 C35 106.14(13) . . ?
C26 N2 C35 111.20(14) . . ?
C42 N3 C43 107.08(16) . . ?
C42 N3 C51 110.35(18) . . ?
C43 N3 C51 111.19(16) . . ?
C42 N3 C50 110.38(16) . . ?
C43 N3 C50 110.86(17) . . ?
C51 N3 C50 107.03(16) . . ?
C58 N4 C66 109.39(15) . . ?
C58 N4 C67 111.53(15) . . ?
C66 N4 C67 108.05(15) . . ?
C58 N4 C59 108.67(14) . . ?
C66 N4 C59 111.22(15) . . ?
C67 N4 C59 108.00(14) . . ?
O1 C1 O2 125.48(16) . . ?
O1 C1 C2 118.42(15) . . ?
O2 C1 C2 116.09(15) . . ?
O4 C2 O3 126.16(16) . . ?
O4 C2 C1 118.33(16) . . ?
O3 C2 C1 115.51(15) . . ?
O5 C3 O6 125.88(16) . . ?
O5 C3 C4 118.42(15) . . ?
O6 C3 C4 115.69(15) . . ?
O8 C4 O7 126.33(16) . . ?
O8 C4 C3 118.39(15) . . ?
O7 C4 C3 115.27(15) . . ?
O9 C5 O10 126.15(17) . . ?
O9 C5 C6 118.55(16) . . ?
O10 C5 C6 115.30(15) . . ?
O12 C6 O11 125.60(17) . . ?
O12 C6 C5 118.86(16) . . ?
O11 C6 C5 115.54(16) . . ?
C8 C7 H7A 109.5 . . ?
C8 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C8 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C7 C8 C9 112.23(18) . . ?
C7 C8 H8A 109.2 . . ?
C9 C8 H8A 109.2 . . ?
C7 C8 H8B 109.2 . . ?
C9 C8 H8B 109.2 . . ?
H8A C8 H8B 107.9 . . ?
C10 C9 C8 109.94(16) . . ?
C10 C9 H9A 109.7 . . ?
C8 C9 H9A 109.7 . . ?
C10 C9 H9B 109.7 . . ?
C8 C9 H9B 109.7 . . ?
H9A C9 H9B 108.2 . . ?
C9 C10 N1 116.22(14) . . ?
C9 C10 H10A 108.2 . . ?
N1 C10 H10A 108.2 . . ?
C9 C10 H10B 108.2 . . ?
N1 C10 H10B 108.2 . . ?
H10A C10 H10B 107.4 . . ?
N1 C11 C12 114.68(15) . . ?
N1 C11 H11A 108.6 . . ?
C12 C11 H11A 108.6 . . ?
N1 C11 H11B 108.6 . . ?
C12 C11 H11B 108.6 . . ?
H11A C11 H11B 107.6 . . ?
C13 C12 C11 110.66(16) . . ?
C13 C12 H12A 109.5 . . ?
C11 C12 H12A 109.5 . . ?
C13 C12 H12B 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 108.1 . . ?
C14 C13 C12 113.66(19) . . ?
C14 C13 H13A 108.8 . . ?
C12 C13 H13A 108.8 . . ?
C14 C13 H13B 108.8 . . ?
C12 C13 H13B 108.8 . . ?
H13A C13 H13B 107.7 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 H15A 109.5 . . ?
C16 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C16 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C15 C16 C17 114.48(18) . . ?
C15 C16 H16A 108.6 . . ?
C17 C16 H16A 108.6 . . ?
C15 C16 H16B 108.6 . . ?
C17 C16 H16B 108.6 . . ?
H16A C16 H16B 107.6 . . ?
C18 C17 C16 109.97(16) . . ?
C18 C17 H17A 109.7 . . ?
C16 C17 H17A 109.7 . . ?
C18 C17 H17B 109.7 . . ?
C16 C17 H17B 109.7 . . ?
H17A C17 H17B 108.2 . . ?
C17 C18 N1 116.61(15) . . ?
C17 C18 H18A 108.1 . . ?
N1 C18 H18A 108.1 . . ?
C17 C18 H18B 108.1 . . ?
N1 C18 H18B 108.1 . . ?
H18A C18 H18B 107.3 . . ?
N1 C19 C20 115.57(15) . . ?
N1 C19 H19A 108.4 . . ?
C20 C19 H19A 108.4 . . ?
N1 C19 H19B 108.4 . . ?
C20 C19 H19B 108.4 . . ?
H19A C19 H19B 107.4 . . ?
C21 C20 C19 109.44(17) . . ?
C21 C20 H20A 109.8 . . ?
C19 C20 H20A 109.8 . . ?
C21 C20 H20B 109.8 . . ?
C19 C20 H20B 109.8 . . ?
H20A C20 H20B 108.2 . . ?
C22 C21 C20 111.8(2) . . ?
C22 C21 H21A 109.3 . . ?
C20 C21 H21A 109.3 . . ?
C22 C21 H21B 109.3 . . ?
C20 C21 H21B 109.3 . . ?
H21A C21 H21B 107.9 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 H23A 109.5 . . ?
C24 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C24 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C23 C24 C25 111.92(17) . . ?
C23 C24 H24A 109.2 . . ?
C25 C24 H24A 109.2 . . ?
C23 C24 H24B 109.2 . . ?
C25 C24 H24B 109.2 . . ?
H24A C24 H24B 107.9 . . ?
C26 C25 C24 108.94(16) . . ?
C26 C25 H25A 109.9 . . ?
C24 C25 H25A 109.9 . . ?
C26 C25 H25B 109.9 . . ?
C24 C25 H25B 109.9 . . ?
H25A C25 H25B 108.3 . . ?
C25 C26 N2 116.20(15) . . ?
C25 C26 H26A 108.2 . . ?
N2 C26 H26A 108.2 . . ?
C25 C26 H26B 108.2 . . ?
N2 C26 H26B 108.2 . . ?
H26A C26 H26B 107.4 . . ?
N2 C27 C28 115.78(15) . . ?
N2 C27 H27A 108.3 . . ?
C28 C27 H27A 108.3 . . ?
N2 C27 H27B 108.3 . . ?
C28 C27 H27B 108.3 . . ?
H27A C27 H27B 107.4 . . ?
C27 C28 C29 109.89(16) . . ?
C27 C28 H28A 109.7 . . ?
C29 C28 H28A 109.7 . . ?
C27 C28 H28B 109.7 . . ?
C29 C28 H28B 109.7 . . ?
H28A C28 H28B 108.2 . . ?
C30 C29 C28 113.46(18) . . ?
C30 C29 H29A 108.9 . . ?
C28 C29 H29A 108.9 . . ?
C30 C29 H29B 108.9 . . ?
C28 C29 H29B 108.9 . . ?
H29A C29 H29B 107.7 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C31 H31A 109.5 . . ?
C32 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C32 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C31 C32 C33 114.01(16) . . ?
C31 C32 H32A 108.8 . . ?
C33 C32 H32A 108.8 . . ?
C31 C32 H32B 108.8 . . ?
C33 C32 H32B 108.8 . . ?
H32A C32 H32B 107.6 . . ?
C34 C33 C32 109.92(15) . . ?
C34 C33 H33A 109.7 . . ?
C32 C33 H33A 109.7 . . ?
C34 C33 H33B 109.7 . . ?
C32 C33 H33B 109.7 . . ?
H33A C33 H33B 108.2 . . ?
N2 C34 C33 115.12(14) . . ?
N2 C34 H34A 108.5 . . ?
C33 C34 H34A 108.5 . . ?
N2 C34 H34B 108.5 . . ?
C33 C34 H34B 108.5 . . ?
H34A C34 H34B 107.5 . . ?
C36 C35 N2 117.61(16) . . ?
C36 C35 H35A 107.9 . . ?
N2 C35 H35A 107.9 . . ?
C36 C35 H35B 107.9 . . ?
N2 C35 H35B 107.9 . . ?
H35A C35 H35B 107.2 . . ?
C35 C36 C37 108.15(17) . . ?
C35 C36 H36A 110.1 . . ?
C37 C36 H36A 110.1 . . ?
C35 C36 H36B 110.1 . . ?
C37 C36 H36B 110.1 . . ?
H36A C36 H36B 108.4 . . ?
C38 C37 C36 112.5(2) . . ?
C38 C37 H37A 109.1 . . ?
C36 C37 H37A 109.1 . . ?
C38 C37 H37B 109.1 . . ?
C36 C37 H37B 109.1 . . ?
H37A C37 H37B 107.8 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C40 C39 H39A 109.5 . . ?
C40 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C40 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C39 C40 C41 111.4(3) . . ?
C39 C40 H40A 109.3 . . ?
C41 C40 H40A 109.3 . . ?
C39 C40 H40B 109.3 . . ?
C41 C40 H40B 109.3 . . ?
H40A C40 H40B 108.0 . . ?
C42 C41 C40 110.3(2) . . ?
C42 C41 H41A 109.6 . . ?
C40 C41 H41A 109.6 . . ?
C42 C41 H41B 109.6 . . ?
C40 C41 H41B 109.6 . . ?
H41A C41 H41B 108.1 . . ?
C41 C42 N3 115.02(17) . . ?
C41 C42 H42A 108.5 . . ?
N3 C42 H42A 108.5 . . ?
C41 C42 H42B 108.5 . . ?
N3 C42 H42B 108.5 . . ?
H42A C42 H42B 107.5 . . ?
C44 C43 N3 115.93(17) . . ?
C44 C43 H43A 108.3 . . ?
N3 C43 H43A 108.3 . . ?
C44 C43 H43B 108.3 . . ?
N3 C43 H43B 108.3 . . ?
H43A C43 H43B 107.4 . . ?
C43 C44 C45 110.14(19) . . ?
C43 C44 H44A 109.6 . . ?
C45 C44 H44A 109.6 . . ?
C43 C44 H44B 109.6 . . ?
C45 C44 H44B 109.6 . . ?
H44A C44 H44B 108.1 . . ?
C46 C45 C44 113.0(2) . . ?
C46 C45 H45A 109.0 . . ?
C44 C45 H45A 109.0 . . ?
C46 C45 H45B 109.0 . . ?
C44 C45 H45B 109.0 . . ?
H45A C45 H45B 107.8 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C48 C47 H47A 109.5 . . ?
C48 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C48 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C47 C48 C49 112.23(19) . . ?
C47 C48 H48A 109.2 . . ?
C49 C48 H48A 109.2 . . ?
C47 C48 H48B 109.2 . . ?
C49 C48 H48B 109.2 . . ?
H48A C48 H48B 107.9 . . ?
C50 C49 C48 109.74(17) . . ?
C50 C49 H49A 109.7 . . ?
C48 C49 H49A 109.7 . . ?
C50 C49 H49B 109.7 . . ?
C48 C49 H49B 109.7 . . ?
H49A C49 H49B 108.2 . . ?
C49 C50 N3 115.65(16) . . ?
C49 C50 H50A 108.4 . . ?
N3 C50 H50A 108.4 . . ?
C49 C50 H50B 108.4 . . ?
N3 C50 H50B 108.4 . . ?
H50A C50 H50B 107.4 . . ?
C52 C51 N3 115.4(2) . . ?
C52 C51 H51A 108.4 . . ?
N3 C51 H51A 108.4 . . ?
C52 C51 H51B 108.4 . . ?
N3 C51 H51B 108.4 . . ?
H51A C51 H51B 107.5 . . ?
C51 C52 C53 115.4(2) . . ?
C51 C52 H52A 108.4 . . ?
C53 C52 H52A 108.4 . . ?
C51 C52 H52B 108.4 . . ?
C53 C52 H52B 108.4 . . ?
H52A C52 H52B 107.5 . . ?
C54 C53 C52 110.4(3) . . ?
C54 C53 H53A 109.6 . . ?
C52 C53 H53A 109.6 . . ?
C54 C53 H53B 109.6 . . ?
C52 C53 H53B 109.6 . . ?
H53A C53 H53B 108.1 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C56 C55 H55A 109.5 . . ?
C56 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C56 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C55 C56 C57 111.46(19) . . ?
C55 C56 H56A 109.3 . . ?
C57 C56 H56A 109.3 . . ?
C55 C56 H56B 109.3 . . ?
C57 C56 H56B 109.3 . . ?
H56A C56 H56B 108.0 . . ?
C58 C57 C56 110.71(18) . . ?
C58 C57 H57A 109.5 . . ?
C56 C57 H57A 109.5 . . ?
C58 C57 H57B 109.5 . . ?
C56 C57 H57B 109.5 . . ?
H57A C57 H57B 108.1 . . ?
C57 C58 N4 115.37(16) . . ?
C57 C58 H58A 108.4 . . ?
N4 C58 H58A 108.4 . . ?
C57 C58 H58B 108.4 . . ?
N4 C58 H58B 108.4 . . ?
H58A C58 H58B 107.5 . . ?
C60 C59 N4 114.59(15) . . ?
C60 C59 H59A 108.6 . . ?
N4 C59 H59A 108.6 . . ?
C60 C59 H59B 108.6 . . ?
N4 C59 H59B 108.6 . . ?
H59A C59 H59B 107.6 . . ?
C61 C60 C59 110.38(16) . . ?
C61 C60 H60A 109.6 . . ?
C59 C60 H60A 109.6 . . ?
C61 C60 H60B 109.6 . . ?
C59 C60 H60B 109.6 . . ?
H60A C60 H60B 108.1 . . ?
C62 C61 C60 111.62(19) . . ?
C62 C61 H61A 109.3 . . ?
C60 C61 H61A 109.3 . . ?
C62 C61 H61B 109.3 . . ?
C60 C61 H61B 109.3 . . ?
H61A C61 H61B 108.0 . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C64 C63 H63A 109.5 . . ?
C64 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C64 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C63 C64 C65 114.1(2) . . ?
C63 C64 H64A 108.7 . . ?
C65 C64 H64A 108.7 . . ?
C63 C64 H64B 108.7 . . ?
C65 C64 H64B 108.7 . . ?
H64A C64 H64B 107.6 . . ?
C66 C65 C64 109.2(2) . . ?
C66 C65 H65A 109.8 . . ?
C64 C65 H65A 109.8 . . ?
C66 C65 H65B 109.8 . . ?
C64 C65 H65B 109.8 . . ?
H65A C65 H65B 108.3 . . ?
C65 C66 N4 116.72(17) . . ?
C65 C66 H66A 108.1 . . ?
N4 C66 H66A 108.1 . . ?
C65 C66 H66B 108.1 . . ?
N4 C66 H66B 108.1 . . ?
H66A C66 H66B 107.3 . . ?
N4 C67 C68 115.80(16) . . ?
N4 C67 H67A 108.3 . . ?
C68 C67 H67A 108.3 . . ?
N4 C67 H67B 108.3 . . ?
C68 C67 H67B 108.3 . . ?
H67A C67 H67B 107.4 . . ?
C67 C68 C69 109.17(17) . . ?
C67 C68 H68A 109.8 . . ?
C69 C68 H68A 109.8 . . ?
C67 C68 H68B 109.8 . . ?
C69 C68 H68B 109.8 . . ?
H68A C68 H68B 108.3 . . ?
C70 C69 C68 114.4(2) . . ?
C70 C69 H69A 108.6 . . ?
C68 C69 H69A 108.6 . . ?
C70 C69 H69B 108.6 . . ?
C68 C69 H69B 108.6 . . ?
H69A C69 H69B 107.6 . . ?
C69 C70 H70A 109.5 . . ?
C69 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C69 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?

_refine_diff_density_max         2.388
_refine_diff_density_min         -0.902
_refine_diff_density_rms         0.079

_shelxl_version_number           2013-4


_exptl_crystal_preparation       'Magnetic properties'
