# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_190831_re_4cypy_air_0m_a_woh
_audit_block_doi                 10.5517/ccdc.csd.cc25g9nm
_database_code_depnum_ccdc_archive 'CCDC 2009750'
loop_
_audit_author_name
_audit_author_address
'Kenta Sasaki'
;Kyushu University
Japan
;
_audit_update_record             
;
2020-06-15 deposited with the CCDC.	2020-09-18 downloaded from the CCDC.
;
_audit_creation_date             2020-01-11
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C10 H4 N7 Re, O, 2(C24 H20 P), 2(H2 O)'
_chemical_formula_sum            'C58 H50 N7 O3 P2 Re'
_chemical_formula_weight         1141.19
_chemical_melting_point          ?
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'
P P 0.1023 0.0942 '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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.556(3)
_cell_length_b                   13.655(3)
_cell_length_c                   16.754(3)
_cell_angle_alpha                71.320(2)
_cell_angle_beta                 88.136(2)
_cell_angle_gamma                61.543(2)
_cell_volume                     2555.9(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9884
_cell_measurement_temperature    100
_cell_measurement_theta_max      26.32
_cell_measurement_theta_min      2.30
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.493
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6026
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0991 before and 0.0381 after correction.
The Ratio of minimum to maximum transmission is 0.8084.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.483
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1152
_exptl_crystal_size_max          0.197
_exptl_crystal_size_mid          0.194
_exptl_crystal_size_min          0.102
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0335
_diffrn_reflns_av_unetI/netI     0.0409
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            25866
_diffrn_reflns_point_group_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.333
_diffrn_reflns_theta_min         1.297
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9120
_reflns_number_total             10118
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.819
_refine_diff_density_min         -0.707
_refine_diff_density_rms         0.087
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     655
_refine_ls_number_reflns         10118
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0293
_refine_ls_R_factor_gt           0.0244
_refine_ls_restrained_S_all      1.043
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0248P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0518
_refine_ls_wR_factor_ref         0.0536
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Others
 Fixed Sof: O3A(0.5) O3B(0.5)
3.a Free rotating group:
 O1(H1A,H1B), O2(H2A,H2B)
3.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C8(H8), C9(H9), C12(H12), C13(H13), C14(H14), C15(H15),
 C16(H16), C18(H18), C19(H19), C20(H20), C21(H21), C22(H22), C24(H24), C25(H25),
  C26(H26), C27(H27), C28(H28), C30(H30), C31(H31), C32(H32), C33(H33),
 C34(H34), C36(H36), C37(H37), C38(H38), C39(H39), C40(H40), C42(H42), C43(H43),
  C44(H44), C45(H45), C46(H46), C48(H48), C49(H49), C50(H50), C51(H51),
 C52(H52), C54(H54), C55(H55), C56(H56), C57(H57), C58(H58)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
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 0.25565(2) 0.47229(2) 0.70010(2) 0.01260(4) Uani 1 1 d . . . . .
N1 N 0.12652(18) 0.49628(19) 0.67711(14) 0.0179(5) Uani 1 1 d . . . . .
C1 C 0.2998(2) 0.4968(2) 0.57620(17) 0.0155(6) Uani 1 1 d . . . . .
N2 N 0.32392(19) 0.5117(2) 0.50849(15) 0.0231(5) Uani 1 1 d . . . . .
C2 C 0.2157(2) 0.6486(2) 0.68020(16) 0.0155(5) Uani 1 1 d . . . . .
O3A O 0.3306(7) 0.4374(7) 1.0556(4) 0.078(2) Uani 0.5 1 d . . P A 1
O3B O 0.4055(4) 0.3985(5) 1.0439(4) 0.0443(15) Uani 0.5 1 d . . P B 2
N3 N 0.1940(2) 0.7449(2) 0.66951(15) 0.0247(5) Uani 1 1 d . . . . .
C3 C 0.2603(2) 0.4361(2) 0.83231(17) 0.0148(5) Uani 1 1 d . . . . .
N4 N 0.26615(18) 0.41402(19) 0.90544(14) 0.0196(5) Uani 1 1 d . . . . .
C4 C 0.3476(2) 0.2861(2) 0.73134(16) 0.0159(6) Uani 1 1 d . . . . .
N5 N 0.39379(19) 0.1839(2) 0.75179(15) 0.0221(5) Uani 1 1 d . . . . .
C5 C 0.4756(2) 0.4633(3) 0.80542(18) 0.0280(7) Uani 1 1 d . . . . .
H5 H 0.429942 0.461361 0.847907 0.034 Uiso 1 1 calc R . . . .
N6 N 0.45020(18) 0.45015(19) 0.73417(14) 0.0175(5) Uani 1 1 d . . . . .
C6 C 0.5662(2) 0.4796(3) 0.81919(18) 0.0269(7) Uani 1 1 d . . . . .
H6 H 0.581164 0.487957 0.869703 0.032 Uiso 1 1 calc R . . . .
N7 N 0.7926(2) 0.5321(2) 0.77270(16) 0.0360(7) Uani 1 1 d . . . . .
C7 C 0.6335(2) 0.4832(2) 0.75611(17) 0.0201(6) Uani 1 1 d . . . . .
C8 C 0.6109(2) 0.4673(2) 0.68227(17) 0.0209(6) Uani 1 1 d . . . . .
H8 H 0.655963 0.467835 0.639256 0.025 Uiso 1 1 calc R . . . .
C9 C 0.5187(2) 0.4507(2) 0.67493(17) 0.0204(6) Uani 1 1 d . . . . .
H9 H 0.503633 0.439321 0.625866 0.025 Uiso 1 1 calc R . . . .
C10 C 0.7233(2) 0.5087(3) 0.76500(18) 0.0252(7) Uani 1 1 d . . . . .
P1 P 1.00329(5) 0.06672(6) 0.80401(4) 0.01348(14) Uani 1 1 d . . . . .
C11 C 0.8751(2) 0.0608(2) 0.82520(16) 0.0148(5) Uani 1 1 d . . . . .
C12 C 0.8723(2) -0.0167(2) 0.90179(17) 0.0216(6) Uani 1 1 d . . . . .
H12 H 0.937687 -0.067305 0.941457 0.026 Uiso 1 1 calc R . . . .
C13 C 0.7726(2) -0.0189(3) 0.91936(18) 0.0256(7) Uani 1 1 d . . . . .
H13 H 0.770971 -0.071079 0.970531 0.031 Uiso 1 1 calc R . . . .
C14 C 0.6751(2) 0.0571(3) 0.86013(18) 0.0236(6) Uani 1 1 d . . . . .
H14 H 0.608006 0.056205 0.871861 0.028 Uiso 1 1 calc R . . . .
C15 C 0.6773(2) 0.1344(2) 0.78367(18) 0.0232(6) Uani 1 1 d . . . . .
H15 H 0.611815 0.184865 0.744131 0.028 Uiso 1 1 calc R . . . .
C16 C 0.7771(2) 0.1366(2) 0.76594(17) 0.0186(6) Uani 1 1 d . . . . .
H16 H 0.778477 0.188617 0.714599 0.022 Uiso 1 1 calc R . . . .
C17 C 1.1233(2) -0.0769(2) 0.85993(16) 0.0155(5) Uani 1 1 d . . . . .
C18 C 1.2118(2) -0.0873(2) 0.90826(17) 0.0201(6) Uani 1 1 d . . . . .
H18 H 1.208524 -0.019978 0.913420 0.024 Uiso 1 1 calc R . . . .
C19 C 1.3047(2) -0.1981(3) 0.94852(18) 0.0256(7) Uani 1 1 d . . . . .
H19 H 1.363699 -0.205127 0.980936 0.031 Uiso 1 1 calc R . . . .
C20 C 1.3103(2) -0.2988(2) 0.94078(18) 0.0252(7) Uani 1 1 d . . . . .
H20 H 1.373249 -0.372980 0.967476 0.030 Uiso 1 1 calc R . . . .
C21 C 1.2221(2) -0.2885(2) 0.89325(17) 0.0226(6) Uani 1 1 d . . . . .
H21 H 1.225951 -0.356125 0.888285 0.027 Uiso 1 1 calc R . . . .
C22 C 1.1283(2) -0.1788(2) 0.85308(17) 0.0186(6) Uani 1 1 d . . . . .
H22 H 1.068910 -0.172520 0.821724 0.022 Uiso 1 1 calc R . . . .
C23 C 1.0085(2) 0.1083(2) 0.69128(16) 0.0154(5) Uani 1 1 d . . . . .
C24 C 1.0594(2) 0.0212(2) 0.65436(17) 0.0174(6) Uani 1 1 d . . . . .
H24 H 1.095474 -0.058752 0.688180 0.021 Uiso 1 1 calc R . . . .
C25 C 1.0558(2) 0.0546(3) 0.56682(18) 0.0229(6) Uani 1 1 d . . . . .
H25 H 1.090188 -0.003306 0.541839 0.027 Uiso 1 1 calc R . . . .
C26 C 1.0014(2) 0.1734(3) 0.51625(18) 0.0236(6) Uani 1 1 d . . . . .
H26 H 0.998396 0.194966 0.457425 0.028 Uiso 1 1 calc R . . . .
C27 C 0.9514(2) 0.2604(3) 0.55290(17) 0.0229(6) Uani 1 1 d . . . . .
H27 H 0.915787 0.340091 0.518605 0.027 Uiso 1 1 calc R . . . .
C28 C 0.9541(2) 0.2292(2) 0.64013(17) 0.0191(6) Uani 1 1 d . . . . .
H28 H 0.920273 0.287573 0.664762 0.023 Uiso 1 1 calc R . . . .
C29 C 1.0071(2) 0.1755(2) 0.83978(16) 0.0155(6) Uani 1 1 d . . . . .
C30 C 1.0883(2) 0.2101(2) 0.81359(17) 0.0211(6) Uani 1 1 d . . . . .
H30 H 1.135807 0.180164 0.776049 0.025 Uiso 1 1 calc R . . . .
C31 C 1.0976(2) 0.2889(2) 0.84371(18) 0.0236(6) Uani 1 1 d . . . . .
H31 H 1.152221 0.311152 0.827151 0.028 Uiso 1 1 calc R . . . .
C32 C 1.0261(3) 0.3343(2) 0.89810(18) 0.0255(7) Uani 1 1 d . . . . .
H32 H 1.031994 0.388169 0.917621 0.031 Uiso 1 1 calc R . . . .
C33 C 0.9450(2) 0.3005(2) 0.92428(17) 0.0234(6) Uani 1 1 d . . . . .
H33 H 0.896861 0.331884 0.961058 0.028 Uiso 1 1 calc R . . . .
C34 C 0.9357(2) 0.2202(2) 0.89558(16) 0.0179(6) Uani 1 1 d . . . . .
H34 H 0.882353 0.196510 0.913503 0.021 Uiso 1 1 calc R . . . .
O1 O 0.38320(16) 0.03017(18) 0.91373(13) 0.0277(5) Uani 1 1 d . . . . .
H1A H 0.447948 -0.030919 0.934207 0.042 Uiso 1 1 d G . . . .
H1B H 0.393002 0.069196 0.866312 0.042 Uiso 1 1 d G . . . .
P2 P 0.69920(5) 0.86283(6) 0.65056(4) 0.01312(14) Uani 1 1 d . . . . .
C35 C 0.8023(2) 0.7813(2) 0.74547(16) 0.0141(5) Uani 1 1 d . . . . .
C36 C 0.7704(2) 0.7591(3) 0.82580(17) 0.0233(6) Uani 1 1 d . . . . .
H36 H 0.693980 0.788803 0.831563 0.028 Uiso 1 1 calc R . . . .
C37 C 0.8518(2) 0.6927(3) 0.89786(18) 0.0281(7) Uani 1 1 d . . . . .
H37 H 0.830108 0.678233 0.951754 0.034 Uiso 1 1 calc R . . . .
C38 C 0.9653(2) 0.6482(2) 0.88905(17) 0.0206(6) Uani 1 1 d . . . . .
H38 H 1.019988 0.602105 0.937151 0.025 Uiso 1 1 calc R . . . .
C39 C 0.9980(2) 0.6718(2) 0.80941(17) 0.0193(6) Uani 1 1 d . . . . .
H39 H 1.074423 0.642969 0.804045 0.023 Uiso 1 1 calc R . . . .
C40 C 0.9171(2) 0.7383(2) 0.73754(17) 0.0178(6) Uani 1 1 d . . . . .
H40 H 0.939242 0.754418 0.683881 0.021 Uiso 1 1 calc R . . . .
C41 C 0.6678(2) 1.0152(2) 0.60886(16) 0.0142(5) Uani 1 1 d . . . . .
C42 C 0.5563(2) 1.1088(2) 0.59040(17) 0.0182(6) Uani 1 1 d . . . . .
H42 H 0.496592 1.093170 0.601372 0.022 Uiso 1 1 calc R . . . .
C43 C 0.5348(2) 1.2253(2) 0.55560(18) 0.0232(6) Uani 1 1 d . . . . .
H43 H 0.460767 1.287770 0.544435 0.028 Uiso 1 1 calc R . . . .
C44 C 0.6233(2) 1.2482(2) 0.53762(17) 0.0235(6) Uani 1 1 d . . . . .
H44 H 0.608513 1.326312 0.513760 0.028 Uiso 1 1 calc R . . . .
C45 C 0.7341(2) 1.1559(2) 0.55487(18) 0.0234(6) Uani 1 1 d . . . . .
H45 H 0.793161 1.172104 0.542034 0.028 Uiso 1 1 calc R . . . .
C46 C 0.7571(2) 1.0391(2) 0.59123(17) 0.0201(6) Uani 1 1 d . . . . .
H46 H 0.831565 0.977134 0.603799 0.024 Uiso 1 1 calc R . . . .
C47 C 0.5714(2) 0.8568(2) 0.67479(16) 0.0147(5) Uani 1 1 d . . . . .
C48 C 0.5384(2) 0.7941(2) 0.64073(17) 0.0165(6) Uani 1 1 d . . . . .
H48 H 0.581274 0.757224 0.604048 0.020 Uiso 1 1 calc R . . . .
C49 C 0.4417(2) 0.7871(2) 0.66175(18) 0.0199(6) Uani 1 1 d . . . . .
H49 H 0.418525 0.747186 0.637936 0.024 Uiso 1 1 calc R . . . .
C50 C 0.3796(2) 0.8392(2) 0.71803(18) 0.0220(6) Uani 1 1 d . . . . .
H50 H 0.316422 0.831554 0.733599 0.026 Uiso 1 1 calc R . . . .
C51 C 0.4107(2) 0.9028(2) 0.75140(18) 0.0221(6) Uani 1 1 d . . . . .
H51 H 0.367959 0.938431 0.788661 0.027 Uiso 1 1 calc R . . . .
C52 C 0.5056(2) 0.9133(2) 0.72928(18) 0.0196(6) Uani 1 1 d . . . . .
H52 H 0.525457 0.957653 0.750477 0.023 Uiso 1 1 calc R . . . .
C53 C 0.7556(2) 0.7966(2) 0.57078(16) 0.0141(5) Uani 1 1 d . . . . .
C54 C 0.8311(2) 0.6748(2) 0.59394(18) 0.0191(6) Uani 1 1 d . . . . .
H54 H 0.859693 0.628437 0.650900 0.023 Uiso 1 1 calc R . . . .
C55 C 0.8630(2) 0.6237(2) 0.53175(18) 0.0228(6) Uani 1 1 d . . . . .
H55 H 0.913699 0.542818 0.547069 0.027 Uiso 1 1 calc R . . . .
C56 C 0.8201(2) 0.6918(2) 0.44674(18) 0.0228(6) Uani 1 1 d . . . . .
H56 H 0.840377 0.656425 0.405378 0.027 Uiso 1 1 calc R . . . .
C57 C 0.7467(2) 0.8129(2) 0.42371(18) 0.0215(6) Uani 1 1 d . . . . .
H57 H 0.718900 0.858839 0.366590 0.026 Uiso 1 1 calc R . . . .
C58 C 0.7145(2) 0.8661(2) 0.48492(17) 0.0182(6) Uani 1 1 d . . . . .
H58 H 0.665969 0.947532 0.469041 0.022 Uiso 1 1 calc R . . . .
O2 O 0.60133(19) -0.15555(18) 0.98716(13) 0.0325(5) Uani 1 1 d . . . . .
H2A H 0.625120 -0.228008 1.017038 0.049 Uiso 1 1 d G . . . .
H2B H 0.606011 -0.124420 1.022405 0.049 Uiso 1 1 d G . . . .


_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 N1 1.654(2) . ?
Re1 C1 2.108(3) . ?
Re1 C2 2.111(3) . ?
Re1 C3 2.105(3) . ?
Re1 C4 2.113(3) . ?
Re1 N6 2.569(2) . ?
C1 N2 1.152(3) . ?
C2 N3 1.153(3) . ?
C3 N4 1.160(3) . ?
C4 N5 1.154(3) . ?
C5 H5 0.9300 . ?
C5 N6 1.341(3) . ?
C5 C6 1.388(4) . ?
N6 C9 1.338(3) . ?
C6 H6 0.9300 . ?
C6 C7 1.377(4) . ?
N7 C10 1.150(4) . ?
C7 C8 1.390(4) . ?
C7 C10 1.440(4) . ?
C8 H8 0.9300 . ?
C8 C9 1.388(4) . ?
C9 H9 0.9300 . ?
P1 C11 1.796(3) . ?
P1 C17 1.803(3) . ?
P1 C23 1.799(3) . ?
P1 C29 1.793(3) . ?
C11 C12 1.390(4) . ?
C11 C16 1.393(3) . ?
C12 H12 0.9300 . ?
C12 C13 1.387(4) . ?
C13 H13 0.9300 . ?
C13 C14 1.388(4) . ?
C14 H14 0.9300 . ?
C14 C15 1.384(4) . ?
C15 H15 0.9300 . ?
C15 C16 1.388(4) . ?
C16 H16 0.9300 . ?
C17 C18 1.395(3) . ?
C17 C22 1.401(4) . ?
C18 H18 0.9300 . ?
C18 C19 1.384(4) . ?
C19 H19 0.9300 . ?
C19 C20 1.388(4) . ?
C20 H20 0.9300 . ?
C20 C21 1.384(4) . ?
C21 H21 0.9300 . ?
C21 C22 1.382(4) . ?
C22 H22 0.9300 . ?
C23 C24 1.391(4) . ?
C23 C28 1.407(4) . ?
C24 H24 0.9300 . ?
C24 C25 1.384(4) . ?
C25 H25 0.9300 . ?
C25 C26 1.384(4) . ?
C26 H26 0.9300 . ?
C26 C27 1.386(4) . ?
C27 H27 0.9300 . ?
C27 C28 1.382(4) . ?
C28 H28 0.9300 . ?
C29 C30 1.399(4) . ?
C29 C34 1.388(4) . ?
C30 H30 0.9300 . ?
C30 C31 1.382(4) . ?
C31 H31 0.9300 . ?
C31 C32 1.373(4) . ?
C32 H32 0.9300 . ?
C32 C33 1.393(4) . ?
C33 H33 0.9300 . ?
C33 C34 1.387(4) . ?
C34 H34 0.9300 . ?
O1 H1A 0.8500 . ?
O1 H1B 0.8498 . ?
P2 C35 1.803(2) . ?
P2 C41 1.800(3) . ?
P2 C47 1.800(3) . ?
P2 C53 1.799(3) . ?
C35 C36 1.384(4) . ?
C35 C40 1.397(3) . ?
C36 H36 0.9300 . ?
C36 C37 1.389(4) . ?
C37 H37 0.9300 . ?
C37 C38 1.381(4) . ?
C38 H38 0.9300 . ?
C38 C39 1.379(4) . ?
C39 H39 0.9300 . ?
C39 C40 1.383(4) . ?
C40 H40 0.9300 . ?
C41 C42 1.396(3) . ?
C41 C46 1.397(3) . ?
C42 H42 0.9300 . ?
C42 C43 1.390(4) . ?
C43 H43 0.9300 . ?
C43 C44 1.379(4) . ?
C44 H44 0.9300 . ?
C44 C45 1.385(4) . ?
C45 H45 0.9300 . ?
C45 C46 1.388(4) . ?
C46 H46 0.9300 . ?
C47 C48 1.397(3) . ?
C47 C52 1.403(4) . ?
C48 H48 0.9300 . ?
C48 C49 1.386(4) . ?
C49 H49 0.9300 . ?
C49 C50 1.383(4) . ?
C50 H50 0.9300 . ?
C50 C51 1.386(4) . ?
C51 H51 0.9300 . ?
C51 C52 1.387(4) . ?
C52 H52 0.9300 . ?
C53 C54 1.398(4) . ?
C53 C58 1.398(4) . ?
C54 H54 0.9300 . ?
C54 C55 1.381(4) . ?
C55 H55 0.9300 . ?
C55 C56 1.386(4) . ?
C56 H56 0.9300 . ?
C56 C57 1.386(4) . ?
C57 H57 0.9300 . ?
C57 C58 1.384(4) . ?
C58 H58 0.9300 . ?
O2 H2A 0.8501 . ?
O2 H2B 0.8500 . ?

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
N1 Re1 C1 97.79(10) . . ?
N1 Re1 C2 98.79(10) . . ?
N1 Re1 C3 98.86(10) . . ?
N1 Re1 C4 99.51(10) . . ?
N1 Re1 N6 176.11(9) . . ?
C1 Re1 C2 87.86(10) . . ?
C1 Re1 C4 90.57(10) . . ?
C1 Re1 N6 82.34(8) . . ?
C2 Re1 C4 161.68(9) . . ?
C2 Re1 N6 77.32(8) . . ?
C3 Re1 C1 163.32(9) . . ?
C3 Re1 C2 90.54(9) . . ?
C3 Re1 C4 85.75(10) . . ?
C3 Re1 N6 81.12(8) . . ?
C4 Re1 N6 84.37(8) . . ?
N2 C1 Re1 178.9(2) . . ?
N3 C2 Re1 179.8(3) . . ?
N4 C3 Re1 178.0(2) . . ?
N5 C4 Re1 176.1(2) . . ?
N6 C5 H5 118.2 . . ?
N6 C5 C6 123.6(3) . . ?
C6 C5 H5 118.2 . . ?
C5 N6 Re1 120.27(19) . . ?
C9 N6 Re1 121.31(16) . . ?
C9 N6 C5 116.9(2) . . ?
C5 C6 H6 120.9 . . ?
C7 C6 C5 118.3(3) . . ?
C7 C6 H6 120.9 . . ?
C6 C7 C8 119.5(2) . . ?
C6 C7 C10 120.1(3) . . ?
C8 C7 C10 120.3(3) . . ?
C7 C8 H8 121.2 . . ?
C9 C8 C7 117.7(3) . . ?
C9 C8 H8 121.2 . . ?
N6 C9 C8 123.9(3) . . ?
N6 C9 H9 118.0 . . ?
C8 C9 H9 118.0 . . ?
N7 C10 C7 177.9(4) . . ?
C11 P1 C17 109.00(12) . . ?
C11 P1 C23 109.73(11) . . ?
C23 P1 C17 110.48(12) . . ?
C29 P1 C11 110.15(12) . . ?
C29 P1 C17 109.18(12) . . ?
C29 P1 C23 108.29(12) . . ?
C12 C11 P1 120.26(19) . . ?
C12 C11 C16 119.7(2) . . ?
C16 C11 P1 120.0(2) . . ?
C11 C12 H12 119.8 . . ?
C13 C12 C11 120.4(2) . . ?
C13 C12 H12 119.8 . . ?
C12 C13 H13 120.2 . . ?
C12 C13 C14 119.6(3) . . ?
C14 C13 H13 120.2 . . ?
C13 C14 H14 119.8 . . ?
C15 C14 C13 120.4(3) . . ?
C15 C14 H14 119.8 . . ?
C14 C15 H15 120.0 . . ?
C14 C15 C16 120.1(2) . . ?
C16 C15 H15 120.0 . . ?
C11 C16 H16 120.1 . . ?
C15 C16 C11 119.9(2) . . ?
C15 C16 H16 120.1 . . ?
C18 C17 P1 120.7(2) . . ?
C18 C17 C22 119.8(2) . . ?
C22 C17 P1 119.39(19) . . ?
C17 C18 H18 120.1 . . ?
C19 C18 C17 119.7(3) . . ?
C19 C18 H18 120.1 . . ?
C18 C19 H19 119.8 . . ?
C18 C19 C20 120.4(3) . . ?
C20 C19 H19 119.8 . . ?
C19 C20 H20 120.1 . . ?
C21 C20 C19 119.8(3) . . ?
C21 C20 H20 120.1 . . ?
C20 C21 H21 119.7 . . ?
C22 C21 C20 120.6(3) . . ?
C22 C21 H21 119.7 . . ?
C17 C22 H22 120.2 . . ?
C21 C22 C17 119.5(2) . . ?
C21 C22 H22 120.2 . . ?
C24 C23 P1 120.0(2) . . ?
C24 C23 C28 120.3(2) . . ?
C28 C23 P1 119.5(2) . . ?
C23 C24 H24 120.3 . . ?
C25 C24 C23 119.4(3) . . ?
C25 C24 H24 120.3 . . ?
C24 C25 H25 119.8 . . ?
C26 C25 C24 120.5(3) . . ?
C26 C25 H25 119.8 . . ?
C25 C26 H26 119.9 . . ?
C25 C26 C27 120.3(3) . . ?
C27 C26 H26 119.9 . . ?
C26 C27 H27 119.8 . . ?
C28 C27 C26 120.3(3) . . ?
C28 C27 H27 119.8 . . ?
C23 C28 H28 120.4 . . ?
C27 C28 C23 119.2(3) . . ?
C27 C28 H28 120.4 . . ?
C30 C29 P1 118.3(2) . . ?
C34 C29 P1 121.22(19) . . ?
C34 C29 C30 120.4(2) . . ?
C29 C30 H30 120.1 . . ?
C31 C30 C29 119.7(3) . . ?
C31 C30 H30 120.1 . . ?
C30 C31 H31 120.0 . . ?
C32 C31 C30 120.0(3) . . ?
C32 C31 H31 120.0 . . ?
C31 C32 H32 119.7 . . ?
C31 C32 C33 120.6(3) . . ?
C33 C32 H32 119.7 . . ?
C32 C33 H33 120.0 . . ?
C34 C33 C32 120.1(3) . . ?
C34 C33 H33 120.0 . . ?
C29 C34 H34 120.4 . . ?
C33 C34 C29 119.2(2) . . ?
C33 C34 H34 120.4 . . ?
H1A O1 H1B 104.5 . . ?
C41 P2 C35 110.86(11) . . ?
C47 P2 C35 109.40(12) . . ?
C47 P2 C41 109.75(11) . . ?
C53 P2 C35 109.14(12) . . ?
C53 P2 C41 108.34(12) . . ?
C53 P2 C47 109.32(12) . . ?
C36 C35 P2 121.53(19) . . ?
C36 C35 C40 119.4(2) . . ?
C40 C35 P2 119.1(2) . . ?
C35 C36 H36 119.8 . . ?
C35 C36 C37 120.4(3) . . ?
C37 C36 H36 119.8 . . ?
C36 C37 H37 120.2 . . ?
C38 C37 C36 119.7(3) . . ?
C38 C37 H37 120.2 . . ?
C37 C38 H38 119.8 . . ?
C39 C38 C37 120.5(2) . . ?
C39 C38 H38 119.8 . . ?
C38 C39 H39 120.0 . . ?
C38 C39 C40 120.0(2) . . ?
C40 C39 H39 120.0 . . ?
C35 C40 H40 120.0 . . ?
C39 C40 C35 120.0(3) . . ?
C39 C40 H40 120.0 . . ?
C42 C41 P2 121.36(19) . . ?
C42 C41 C46 119.8(2) . . ?
C46 C41 P2 118.8(2) . . ?
C41 C42 H42 120.1 . . ?
C43 C42 C41 119.9(2) . . ?
C43 C42 H42 120.1 . . ?
C42 C43 H43 120.0 . . ?
C44 C43 C42 120.0(3) . . ?
C44 C43 H43 120.0 . . ?
C43 C44 H44 119.8 . . ?
C43 C44 C45 120.5(3) . . ?
C45 C44 H44 119.8 . . ?
C44 C45 H45 119.9 . . ?
C44 C45 C46 120.2(3) . . ?
C46 C45 H45 119.9 . . ?
C41 C46 H46 120.2 . . ?
C45 C46 C41 119.6(3) . . ?
C45 C46 H46 120.2 . . ?
C48 C47 P2 120.3(2) . . ?
C48 C47 C52 119.7(2) . . ?
C52 C47 P2 120.04(19) . . ?
C47 C48 H48 120.1 . . ?
C49 C48 C47 119.8(2) . . ?
C49 C48 H48 120.1 . . ?
C48 C49 H49 119.9 . . ?
C50 C49 C48 120.2(2) . . ?
C50 C49 H49 119.9 . . ?
C49 C50 H50 119.8 . . ?
C49 C50 C51 120.5(2) . . ?
C51 C50 H50 119.8 . . ?
C50 C51 H51 120.0 . . ?
C50 C51 C52 120.1(3) . . ?
C52 C51 H51 120.0 . . ?
C47 C52 H52 120.1 . . ?
C51 C52 C47 119.7(2) . . ?
C51 C52 H52 120.1 . . ?
C54 C53 P2 120.7(2) . . ?
C58 C53 P2 119.1(2) . . ?
C58 C53 C54 119.9(2) . . ?
C53 C54 H54 120.2 . . ?
C55 C54 C53 119.6(3) . . ?
C55 C54 H54 120.2 . . ?
C54 C55 H55 119.7 . . ?
C54 C55 C56 120.7(3) . . ?
C56 C55 H55 119.7 . . ?
C55 C56 H56 120.2 . . ?
C57 C56 C55 119.7(3) . . ?
C57 C56 H56 120.2 . . ?
C56 C57 H57 119.7 . . ?
C58 C57 C56 120.6(3) . . ?
C58 C57 H57 119.7 . . ?
C53 C58 H58 120.2 . . ?
C57 C58 C53 119.5(3) . . ?
C57 C58 H58 120.2 . . ?
H2A O2 H2B 104.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# 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_190831_re_4cypy_meoh3_0m_a
_audit_block_doi                 10.5517/ccdc.csd.cc25g9qp
_database_code_depnum_ccdc_archive 'CCDC 2009752'
loop_
_audit_author_name
_audit_author_address
'Kenta Sasaki'
;Kyushu University
Japan
;
_audit_update_record             
;
2020-06-15 deposited with the CCDC.	2020-09-18 downloaded from the CCDC.
;
_audit_creation_date             2020-01-23
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C5 H3 N5 O Re, 2(C24 H20 P), 2(C O), 2(O)'
_chemical_formula_sum            'C55 H43 N5 O5 P2 Re'
_chemical_formula_weight         1102.08
_chemical_melting_point          ?
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'
P P 0.1023 0.0942 '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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.437(2)
_cell_length_b                   13.848(2)
_cell_length_c                   16.639(3)
_cell_angle_alpha                71.036(2)
_cell_angle_beta                 89.469(2)
_cell_angle_gamma                61.390(2)
_cell_volume                     2530.4(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9908
_cell_measurement_temperature    100
_cell_measurement_theta_max      26.28
_cell_measurement_theta_min      2.37
_shelx_estimated_absorpt_T_max   0.854
_shelx_estimated_absorpt_T_min   0.657
_exptl_absorpt_coefficient_mu    2.517
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5946
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0667 before and 0.0393 after correction.
The Ratio of minimum to maximum transmission is 0.7977.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.446
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1106
_exptl_crystal_size_max          0.182
_exptl_crystal_size_mid          0.151
_exptl_crystal_size_min          0.065
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0338
_diffrn_reflns_av_unetI/netI     0.0440
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            24962
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.378
_diffrn_reflns_theta_min         1.315
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8908
_reflns_number_total             10162
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         2.376
_refine_diff_density_min         -1.757
_refine_diff_density_rms         0.120
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.110
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     632
_refine_ls_number_reflns         10162
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0499
_refine_ls_R_factor_gt           0.0386
_refine_ls_restrained_S_all      1.110
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0304P)²+9.0344P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0856
_refine_ls_wR_factor_ref         0.0916
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: O2A(0.5) O2B(0.5) O3A(0.5) O3B(0.5)
3.a Aromatic/amide H refined with riding coordinates:
 C9(H9), C10(H10), C11(H11), C12(H12), C13(H13), C15(H15), C16(H16), C17(H17),
 C18(H18), C19(H19), C21(H21), C22(H22), C23(H23), C24(H24), C25(H25), C27(H27),
  C28(H28), C29(H29), C30(H30), C31(H31), C33(H33), C34(H34), C35(H35),
 C36(H36), C37(H37), C39(H39), C40(H40), C41(H41), C42(H42), C43(H43), C45(H45),
  C46(H46), C47(H47), C48(H48), C49(H49), C51(H51), C52(H52), C53(H53),
 C54(H54), C55(H55)
3.b Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
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 0.23702(2) 0.52663(2) 0.79945(2) 0.01875(6) Uani 1 1 d . . . . .
O1 O 0.0399(3) 0.5763(3) 0.7552(2) 0.0303(8) Uani 1 1 d . . . . .
N1 N 0.3717(4) 0.4899(4) 0.8317(3) 0.0267(9) Uani 1 1 d . . . . .
C1 C 0.2706(4) 0.3549(4) 0.8137(3) 0.0229(10) Uani 1 1 d . . . . .
N2 N 0.2930(4) 0.2611(4) 0.8208(3) 0.0312(10) Uani 1 1 d . . . . .
C2 C 0.1815(4) 0.5033(4) 0.9194(3) 0.0216(10) Uani 1 1 d . . . . .
N3 N 0.1482(4) 0.4916(4) 0.9838(3) 0.0340(10) Uani 1 1 d . . . . .
C3 C 0.1573(4) 0.7112(4) 0.7710(3) 0.0194(9) Uani 1 1 d . . . . .
N4 N 0.1175(4) 0.8114(4) 0.7516(3) 0.0283(9) Uani 1 1 d . . . . .
C4 C 0.2345(4) 0.5682(4) 0.6661(3) 0.0237(10) Uani 1 1 d . . . . .
N5 N 0.2292(4) 0.5931(4) 0.5922(3) 0.0332(10) Uani 1 1 d . . . . .
C5 C -0.0019(7) 0.5735(9) 0.6797(4) 0.074(3) Uani 1 1 d . . . . .
H5A H -0.007785 0.638845 0.629692 0.112 Uiso 1 1 calc GR . . . .
H5B H -0.078089 0.581276 0.683008 0.112 Uiso 1 1 calc GR . . . .
H5C H 0.051037 0.498249 0.673446 0.112 Uiso 1 1 calc GR . . . .
P1 P 0.79705(10) 0.14114(10) 0.84164(8) 0.0192(2) Uani 1 1 d . . . . .
C8 C 0.9271(4) 0.1424(4) 0.8180(3) 0.0208(9) Uani 1 1 d . . . . .
C9 C 0.9926(4) 0.0831(4) 0.7654(3) 0.0263(11) Uani 1 1 d . . . . .
H9 H 0.969258 0.040805 0.742953 0.032 Uiso 1 1 calc R . . . .
C10 C 1.0919(4) 0.0872(4) 0.7467(3) 0.0304(12) Uani 1 1 d . . . . .
H10 H 1.136429 0.047248 0.711151 0.037 Uiso 1 1 calc R . . . .
C11 C 1.1267(4) 0.1486(5) 0.7792(3) 0.0308(12) Uani 1 1 d . . . . .
H11 H 1.194063 0.151696 0.765040 0.037 Uiso 1 1 calc R . . . .
C12 C 1.0637(4) 0.2055(5) 0.8322(3) 0.0298(11) Uani 1 1 d . . . . .
H12 H 1.088721 0.246175 0.855236 0.036 Uiso 1 1 calc R . . . .
C13 C 0.9632(4) 0.2033(4) 0.8519(3) 0.0235(10) Uani 1 1 d . . . . .
H13 H 0.919727 0.242832 0.887992 0.028 Uiso 1 1 calc R . . . .
C14 C 0.8293(4) -0.0099(4) 0.8884(3) 0.0212(10) Uani 1 1 d . . . . .
C15 C 0.7397(4) -0.0333(4) 0.9061(3) 0.0257(10) Uani 1 1 d . . . . .
H15 H 0.662140 0.029730 0.891024 0.031 Uiso 1 1 calc R . . . .
C16 C 0.7643(5) -0.1487(5) 0.9458(3) 0.0302(11) Uani 1 1 d . . . . .
H16 H 0.703455 -0.164496 0.959499 0.036 Uiso 1 1 calc R . . . .
C17 C 0.8777(5) -0.2422(4) 0.9659(3) 0.0301(11) Uani 1 1 d . . . . .
H17 H 0.893694 -0.321310 0.992337 0.036 Uiso 1 1 calc R . . . .
C18 C 0.9670(4) -0.2195(4) 0.9472(3) 0.0280(11) Uani 1 1 d . . . . .
H18 H 1.044175 -0.283001 0.960497 0.034 Uiso 1 1 calc R . . . .
C19 C 0.9431(4) -0.1033(4) 0.9090(3) 0.0253(10) Uani 1 1 d . . . . .
H19 H 1.004200 -0.087544 0.896950 0.030 Uiso 1 1 calc R . . . .
C20 C 0.7429(4) 0.2110(4) 0.9190(3) 0.0201(9) Uani 1 1 d . . . . .
C21 C 0.6702(4) 0.3339(4) 0.8912(3) 0.0265(11) Uani 1 1 d . . . . .
H21 H 0.643185 0.379766 0.831355 0.032 Uiso 1 1 calc R . . . .
C22 C 0.6381(4) 0.3882(5) 0.9511(4) 0.0307(11) Uani 1 1 d . . . . .
H22 H 0.588180 0.471305 0.932112 0.037 Uiso 1 1 calc R . . . .
C23 C 0.6778(4) 0.3226(5) 1.0383(4) 0.0302(12) Uani 1 1 d . . . . .
H23 H 0.657114 0.360907 1.078924 0.036 Uiso 1 1 calc R . . . .
C24 C 0.7488(4) 0.1997(5) 1.0668(3) 0.0268(11) Uani 1 1 d . . . . .
H24 H 0.774894 0.154341 1.126821 0.032 Uiso 1 1 calc R . . . .
C25 C 0.7809(4) 0.1439(4) 1.0073(3) 0.0243(10) Uani 1 1 d . . . . .
H25 H 0.828522 0.060465 1.026649 0.029 Uiso 1 1 calc R . . . .
C26 C 0.6890(4) 0.2227(4) 0.7455(3) 0.0221(10) Uani 1 1 d . . . . .
C27 C 0.7174(4) 0.2461(5) 0.6633(3) 0.0284(11) Uani 1 1 d . . . . .
H27 H 0.795879 0.217018 0.657177 0.034 Uiso 1 1 calc R . . . .
C28 C 0.6314(5) 0.3118(5) 0.5899(3) 0.0321(12) Uani 1 1 d . . . . .
H28 H 0.651122 0.328739 0.534010 0.039 Uiso 1 1 calc R . . . .
C29 C 0.5175(4) 0.3522(4) 0.5991(3) 0.0275(11) Uani 1 1 d . . . . .
H29 H 0.458902 0.396932 0.549292 0.033 Uiso 1 1 calc R . . . .
C30 C 0.4878(4) 0.3281(4) 0.6804(3) 0.0250(10) Uani 1 1 d . . . . .
H30 H 0.409371 0.355245 0.686084 0.030 Uiso 1 1 calc R . . . .
C31 C 0.5732(4) 0.2639(4) 0.7535(3) 0.0238(10) Uani 1 1 d . . . . .
H31 H 0.552803 0.247951 0.809196 0.029 Uiso 1 1 calc R . . . .
P2 P 0.50126(10) -0.07283(10) 0.69864(8) 0.0190(2) Uani 1 1 d . . . . .
C32 C 0.5071(4) -0.1883(4) 0.6683(3) 0.0247(10) Uani 1 1 d . . . . .
C33 C 0.5886(5) -0.2384(5) 0.6202(3) 0.0315(12) Uani 1 1 d . . . . .
H33 H 0.638924 -0.208948 0.600674 0.038 Uiso 1 1 calc R . . . .
C34 C 0.5957(6) -0.3313(5) 0.6010(4) 0.0451(15) Uani 1 1 d . . . . .
H34 H 0.651729 -0.366621 0.568815 0.054 Uiso 1 1 calc R . . . .
C35 C 0.5210(7) -0.3729(6) 0.6287(4) 0.0549(19) Uani 1 1 d . . . . .
H35 H 0.527339 -0.437799 0.616432 0.066 Uiso 1 1 calc R . . . .
C36 C 0.4368(6) -0.3204(6) 0.6744(4) 0.0484(17) Uani 1 1 d . . . . .
H36 H 0.383724 -0.347043 0.690994 0.058 Uiso 1 1 calc R . . . .
C37 C 0.4310(5) -0.2296(5) 0.6955(3) 0.0339(12) Uani 1 1 d . . . . .
H37 H 0.375578 -0.195142 0.728326 0.041 Uiso 1 1 calc R . . . .
C38 C 0.6276(4) -0.0616(4) 0.6775(3) 0.0207(9) Uani 1 1 d . . . . .
C39 C 0.6244(4) 0.0228(4) 0.6020(3) 0.0265(11) Uani 1 1 d . . . . .
H39 H 0.554602 0.077384 0.561781 0.032 Uiso 1 1 calc R . . . .
C40 C 0.7251(5) 0.0259(5) 0.5863(3) 0.0326(12) Uani 1 1 d . . . . .
H40 H 0.723487 0.083385 0.535090 0.039 Uiso 1 1 calc R . . . .
C41 C 0.8270(4) -0.0533(5) 0.6440(3) 0.0302(11) Uani 1 1 d . . . . .
H41 H 0.895059 -0.050227 0.632578 0.036 Uiso 1 1 calc R . . . .
C42 C 0.8298(4) -0.1376(5) 0.7192(4) 0.0300(11) Uani 1 1 d . . . . .
H42 H 0.900096 -0.192551 0.758803 0.036 Uiso 1 1 calc R . . . .
C43 C 0.7304(4) -0.1416(4) 0.7363(3) 0.0238(10) Uani 1 1 d . . . . .
H43 H 0.732206 -0.198513 0.787994 0.029 Uiso 1 1 calc R . . . .
C44 C 0.3756(4) 0.0662(4) 0.6374(3) 0.0231(10) Uani 1 1 d . . . . .
C45 C 0.2908(4) 0.0701(5) 0.5863(3) 0.0276(11) Uani 1 1 d . . . . .
H45 H 0.299121 -0.000549 0.582935 0.033 Uiso 1 1 calc R . . . .
C46 C 0.1937(5) 0.1791(5) 0.5402(4) 0.0370(13) Uani 1 1 d . . . . .
H46 H 0.135229 0.182597 0.505666 0.044 Uiso 1 1 calc R . . . .
C47 C 0.1821(5) 0.2816(5) 0.5446(4) 0.0377(13) Uani 1 1 d . . . . .
H47 H 0.115970 0.355486 0.512708 0.045 Uiso 1 1 calc R . . . .
C48 C 0.2661(5) 0.2777(5) 0.5953(3) 0.0325(12) Uani 1 1 d . . . . .
H48 H 0.256976 0.348725 0.598431 0.039 Uiso 1 1 calc R . . . .
C49 C 0.3639(4) 0.1701(4) 0.6417(3) 0.0252(10) Uani 1 1 d . . . . .
H49 H 0.421985 0.167446 0.675882 0.030 Uiso 1 1 calc R . . . .
C50 C 0.4965(4) -0.1114(4) 0.8123(3) 0.0195(9) Uani 1 1 d . . . . .
C51 C 0.4426(4) -0.0226(4) 0.8463(3) 0.0240(10) Uani 1 1 d . . . . .
H51 H 0.405398 0.058168 0.809271 0.029 Uiso 1 1 calc R . . . .
C52 C 0.4438(4) -0.0530(5) 0.9343(3) 0.0261(10) Uani 1 1 d . . . . .
H52 H 0.406229 0.007348 0.957371 0.031 Uiso 1 1 calc R . . . .
C53 C 0.4993(4) -0.1710(5) 0.9894(3) 0.0295(11) Uani 1 1 d . . . . .
H53 H 0.500878 -0.190997 1.049886 0.035 Uiso 1 1 calc R . . . .
C54 C 0.5523(4) -0.2594(4) 0.9555(3) 0.0281(11) Uani 1 1 d . . . . .
H54 H 0.589218 -0.339998 0.992727 0.034 Uiso 1 1 calc R . . . .
C55 C 0.5517(4) -0.2303(4) 0.8674(3) 0.0256(10) Uani 1 1 d . . . . .
H55 H 0.588587 -0.290902 0.844444 0.031 Uiso 1 1 calc R . . . .
O2A O -0.1174(10) 0.5651(9) 0.8495(7) 0.035(2) Uani 0.5 1 d . . P A 1
O2B O -0.0843(11) 0.5030(12) 0.8538(9) 0.060(3) Uani 0.5 1 d . . P A 2
C6 C -0.1778(6) 0.5162(6) 0.8193(5) 0.0515(17) Uani 1 1 d . . . . .
O3A O 0.1295(12) 0.5408(10) 0.4678(7) 0.073(3) Uani 0.5 1 d . . P B 1
O3B O 0.1039(8) 0.6151(8) 0.3942(6) 0.047(2) Uani 0.5 1 d . . P B 2
C7 C 0.2187(10) 0.5393(8) 0.4509(6) 0.081(3) Uani 1 1 d . . . . .
O4 O 0.1236(3) 0.9580(4) 0.5857(3) 0.0404(9) Uani 1 1 d . . . . .
O5 O 0.0984(4) 0.8480(3) 0.4808(3) 0.0444(10) 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 O1 2.447(3) . ?
Re1 N1 1.667(4) . ?
Re1 C1 2.127(5) . ?
Re1 C2 2.105(5) . ?
Re1 C3 2.123(5) . ?
Re1 C4 2.100(5) . ?
O1 C5 1.402(7) . ?
C1 N2 1.148(6) . ?
C2 N3 1.150(6) . ?
C3 N4 1.147(6) . ?
C4 N5 1.156(6) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
P1 C8 1.794(4) . ?
P1 C14 1.802(5) . ?
P1 C20 1.799(5) . ?
P1 C26 1.800(5) . ?
C8 C9 1.405(7) . ?
C8 C13 1.405(6) . ?
C9 H9 0.9500 . ?
C9 C10 1.390(6) . ?
C10 H10 0.9500 . ?
C10 C11 1.386(7) . ?
C11 H11 0.9500 . ?
C11 C12 1.383(7) . ?
C12 H12 0.9500 . ?
C12 C13 1.398(6) . ?
C13 H13 0.9500 . ?
C14 C15 1.396(6) . ?
C14 C19 1.398(7) . ?
C15 H15 0.9500 . ?
C15 C16 1.382(7) . ?
C16 H16 0.9500 . ?
C16 C17 1.396(8) . ?
C17 H17 0.9500 . ?
C17 C18 1.388(7) . ?
C18 H18 0.9500 . ?
C18 C19 1.393(7) . ?
C19 H19 0.9500 . ?
C20 C21 1.404(6) . ?
C20 C25 1.399(7) . ?
C21 H21 0.9500 . ?
C21 C22 1.383(7) . ?
C22 H22 0.9500 . ?
C22 C23 1.382(8) . ?
C23 H23 0.9500 . ?
C23 C24 1.401(7) . ?
C24 H24 0.9500 . ?
C24 C25 1.389(7) . ?
C25 H25 0.9500 . ?
C26 C27 1.393(7) . ?
C26 C31 1.401(6) . ?
C27 H27 0.9500 . ?
C27 C28 1.397(8) . ?
C28 H28 0.9500 . ?
C28 C29 1.383(7) . ?
C29 H29 0.9500 . ?
C29 C30 1.387(7) . ?
C30 H30 0.9500 . ?
C30 C31 1.390(7) . ?
C31 H31 0.9500 . ?
P2 C32 1.796(5) . ?
P2 C38 1.799(5) . ?
P2 C44 1.800(5) . ?
P2 C50 1.799(5) . ?
C32 C33 1.392(7) . ?
C32 C37 1.399(7) . ?
C33 H33 0.9500 . ?
C33 C34 1.385(7) . ?
C34 H34 0.9500 . ?
C34 C35 1.387(8) . ?
C35 H35 0.9500 . ?
C35 C36 1.394(9) . ?
C36 H36 0.9500 . ?
C36 C37 1.380(7) . ?
C37 H37 0.9500 . ?
C38 C39 1.395(6) . ?
C38 C43 1.396(7) . ?
C39 H39 0.9500 . ?
C39 C40 1.394(7) . ?
C40 H40 0.9500 . ?
C40 C41 1.380(8) . ?
C41 H41 0.9500 . ?
C41 C42 1.392(7) . ?
C42 H42 0.9500 . ?
C42 C43 1.387(6) . ?
C43 H43 0.9500 . ?
C44 C45 1.398(7) . ?
C44 C49 1.397(7) . ?
C45 H45 0.9500 . ?
C45 C46 1.396(7) . ?
C46 H46 0.9500 . ?
C46 C47 1.380(8) . ?
C47 H47 0.9500 . ?
C47 C48 1.385(8) . ?
C48 H48 0.9500 . ?
C48 C49 1.392(7) . ?
C49 H49 0.9500 . ?
C50 C51 1.397(7) . ?
C50 C55 1.401(6) . ?
C51 H51 0.9500 . ?
C51 C52 1.384(7) . ?
C52 H52 0.9500 . ?
C52 C53 1.393(7) . ?
C53 H53 0.9500 . ?
C53 C54 1.390(7) . ?
C54 H54 0.9500 . ?
C54 C55 1.387(7) . ?
C55 H55 0.9500 . ?
O2A C6 1.457(11) . ?
O2B C6 1.290(14) . ?
O3A C7 1.221(14) . ?
O3B C7 1.486(13) . ?

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
N1 Re1 O1 178.57(17) . . ?
N1 Re1 C1 97.53(19) . . ?
N1 Re1 C2 99.36(19) . . ?
N1 Re1 C3 98.23(18) . . ?
N1 Re1 C4 99.98(19) . . ?
C1 Re1 O1 81.48(16) . . ?
C2 Re1 O1 79.61(16) . . ?
C2 Re1 C1 88.41(17) . . ?
C2 Re1 C3 90.34(16) . . ?
C3 Re1 O1 82.80(15) . . ?
C3 Re1 C1 164.19(17) . . ?
C4 Re1 O1 81.06(15) . . ?
C4 Re1 C1 89.97(18) . . ?
C4 Re1 C2 160.63(18) . . ?
C4 Re1 C3 86.00(17) . . ?
C5 O1 Re1 125.9(3) . . ?
N2 C1 Re1 177.3(4) . . ?
N3 C2 Re1 178.1(5) . . ?
N4 C3 Re1 176.0(4) . . ?
N5 C4 Re1 177.8(4) . . ?
O1 C5 H5A 109.5 . . ?
O1 C5 H5B 109.5 . . ?
O1 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C8 P1 C14 108.9(2) . . ?
C8 P1 C20 109.0(2) . . ?
C8 P1 C26 110.5(2) . . ?
C20 P1 C14 108.7(2) . . ?
C20 P1 C26 108.2(2) . . ?
C26 P1 C14 111.6(2) . . ?
C9 C8 P1 120.3(3) . . ?
C9 C8 C13 119.9(4) . . ?
C13 C8 P1 119.9(4) . . ?
C8 C9 H9 120.4 . . ?
C10 C9 C8 119.3(5) . . ?
C10 C9 H9 120.4 . . ?
C9 C10 H10 119.6 . . ?
C11 C10 C9 120.9(5) . . ?
C11 C10 H10 119.6 . . ?
C10 C11 H11 119.9 . . ?
C12 C11 C10 120.2(4) . . ?
C12 C11 H11 119.9 . . ?
C11 C12 H12 119.9 . . ?
C11 C12 C13 120.3(5) . . ?
C13 C12 H12 119.9 . . ?
C8 C13 H13 120.2 . . ?
C12 C13 C8 119.6(4) . . ?
C12 C13 H13 120.2 . . ?
C15 C14 P1 119.4(4) . . ?
C15 C14 C19 119.8(4) . . ?
C19 C14 P1 120.8(3) . . ?
C14 C15 H15 120.1 . . ?
C16 C15 C14 119.7(5) . . ?
C16 C15 H15 120.1 . . ?
C15 C16 H16 119.7 . . ?
C15 C16 C17 120.5(4) . . ?
C17 C16 H16 119.7 . . ?
C16 C17 H17 120.0 . . ?
C18 C17 C16 119.9(5) . . ?
C18 C17 H17 120.0 . . ?
C17 C18 H18 120.1 . . ?
C17 C18 C19 119.8(5) . . ?
C19 C18 H18 120.1 . . ?
C14 C19 H19 119.9 . . ?
C18 C19 C14 120.1(4) . . ?
C18 C19 H19 119.9 . . ?
C21 C20 P1 120.3(4) . . ?
C25 C20 P1 119.8(3) . . ?
C25 C20 C21 119.6(4) . . ?
C20 C21 H21 120.0 . . ?
C22 C21 C20 120.0(5) . . ?
C22 C21 H21 120.0 . . ?
C21 C22 H22 119.7 . . ?
C23 C22 C21 120.6(5) . . ?
C23 C22 H22 119.7 . . ?
C22 C23 H23 120.0 . . ?
C22 C23 C24 119.9(5) . . ?
C24 C23 H23 120.0 . . ?
C23 C24 H24 120.0 . . ?
C25 C24 C23 120.1(5) . . ?
C25 C24 H24 120.0 . . ?
C20 C25 H25 120.1 . . ?
C24 C25 C20 119.8(5) . . ?
C24 C25 H25 120.1 . . ?
C27 C26 P1 121.8(4) . . ?
C27 C26 C31 119.1(5) . . ?
C31 C26 P1 119.1(4) . . ?
C26 C27 H27 119.7 . . ?
C26 C27 C28 120.5(5) . . ?
C28 C27 H27 119.7 . . ?
C27 C28 H28 120.2 . . ?
C29 C28 C27 119.5(5) . . ?
C29 C28 H28 120.2 . . ?
C28 C29 H29 119.6 . . ?
C28 C29 C30 120.7(5) . . ?
C30 C29 H29 119.6 . . ?
C29 C30 H30 120.1 . . ?
C29 C30 C31 119.8(5) . . ?
C31 C30 H30 120.1 . . ?
C26 C31 H31 119.8 . . ?
C30 C31 C26 120.4(4) . . ?
C30 C31 H31 119.8 . . ?
C32 P2 C38 109.6(2) . . ?
C32 P2 C44 110.1(2) . . ?
C32 P2 C50 107.5(2) . . ?
C38 P2 C44 108.9(2) . . ?
C38 P2 C50 110.1(2) . . ?
C50 P2 C44 110.7(2) . . ?
C33 C32 P2 120.2(4) . . ?
C33 C32 C37 120.5(5) . . ?
C37 C32 P2 119.3(4) . . ?
C32 C33 H33 120.3 . . ?
C34 C33 C32 119.5(5) . . ?
C34 C33 H33 120.3 . . ?
C33 C34 H34 120.0 . . ?
C33 C34 C35 120.0(6) . . ?
C35 C34 H34 120.0 . . ?
C34 C35 H35 119.7 . . ?
C34 C35 C36 120.7(5) . . ?
C36 C35 H35 119.7 . . ?
C35 C36 H36 120.2 . . ?
C37 C36 C35 119.6(5) . . ?
C37 C36 H36 120.2 . . ?
C32 C37 H37 120.1 . . ?
C36 C37 C32 119.8(5) . . ?
C36 C37 H37 120.1 . . ?
C39 C38 P2 120.7(4) . . ?
C39 C38 C43 120.2(4) . . ?
C43 C38 P2 119.0(3) . . ?
C38 C39 H39 120.5 . . ?
C40 C39 C38 119.1(5) . . ?
C40 C39 H39 120.5 . . ?
C39 C40 H40 119.5 . . ?
C41 C40 C39 120.9(5) . . ?
C41 C40 H40 119.5 . . ?
C40 C41 H41 120.1 . . ?
C40 C41 C42 119.8(4) . . ?
C42 C41 H41 120.1 . . ?
C41 C42 H42 119.9 . . ?
C43 C42 C41 120.2(5) . . ?
C43 C42 H42 119.9 . . ?
C38 C43 H43 120.1 . . ?
C42 C43 C38 119.8(4) . . ?
C42 C43 H43 120.1 . . ?
C45 C44 P2 120.4(4) . . ?
C49 C44 P2 119.1(4) . . ?
C49 C44 C45 120.4(5) . . ?
C44 C45 H45 120.4 . . ?
C46 C45 C44 119.2(5) . . ?
C46 C45 H45 120.4 . . ?
C45 C46 H46 119.8 . . ?
C47 C46 C45 120.3(5) . . ?
C47 C46 H46 119.8 . . ?
C46 C47 H47 119.8 . . ?
C46 C47 C48 120.5(5) . . ?
C48 C47 H47 119.8 . . ?
C47 C48 H48 119.9 . . ?
C47 C48 C49 120.3(5) . . ?
C49 C48 H48 119.9 . . ?
C44 C49 H49 120.3 . . ?
C48 C49 C44 119.4(5) . . ?
C48 C49 H49 120.3 . . ?
C51 C50 P2 119.9(4) . . ?
C51 C50 C55 119.8(4) . . ?
C55 C50 P2 120.2(4) . . ?
C50 C51 H51 120.2 . . ?
C52 C51 C50 119.5(5) . . ?
C52 C51 H51 120.2 . . ?
C51 C52 H52 119.6 . . ?
C51 C52 C53 120.9(5) . . ?
C53 C52 H52 119.6 . . ?
C52 C53 H53 120.2 . . ?
C54 C53 C52 119.6(5) . . ?
C54 C53 H53 120.2 . . ?
C53 C54 H54 119.9 . . ?
C55 C54 C53 120.3(5) . . ?
C55 C54 H54 119.9 . . ?
C50 C55 H55 120.0 . . ?
C54 C55 C50 120.0(5) . . ?
C54 C55 H55 120.0 . . ?

_olex2_submission_original_sample_id 2
_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# 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_191030_re_4cypy_etoh_1_0m_a
_audit_block_doi                 10.5517/ccdc.csd.cc25g9pn
_database_code_depnum_ccdc_archive 'CCDC 2009751'
loop_
_audit_author_name
_audit_author_address
'Kenta Sasaki'
;Kyushu University
Japan
;
_audit_update_record             
;
2020-06-15 deposited with the CCDC.	2020-09-18 downloaded from the CCDC.
;
_audit_creation_date             2020-01-23
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C2 H6 O), 2(C24 H20 P), C10 H4 N7 Re'
_chemical_formula_sum            'C62 H56 N7 O2 P2 Re'
_chemical_formula_weight         1179.27
_chemical_melting_point          ?
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'
P P 0.1023 0.0942 '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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.6167(10)
_cell_length_b                   14.0119(10)
_cell_length_c                   15.9593(11)
_cell_angle_alpha                109.2230(10)
_cell_angle_beta                 90.4280(10)
_cell_angle_gamma                106.9900(10)
_cell_volume                     2731.5(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9972
_cell_measurement_temperature    100
_cell_measurement_theta_max      28.77
_cell_measurement_theta_min      2.53
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.334
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.5898
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0845 before and 0.0340 after correction.
The Ratio of minimum to maximum transmission is 0.7908.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.434
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1196
_exptl_crystal_size_max          0.294
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.088
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0249
_diffrn_reflns_av_unetI/netI     0.0318
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.907
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            33284
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.907
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.162
_diffrn_reflns_theta_min         1.360
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.907
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12392
_reflns_number_total             13381
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         1.575
_refine_diff_density_min         -1.125
_refine_diff_density_rms         0.086
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     671
_refine_ls_number_reflns         13381
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0280
_refine_ls_R_factor_gt           0.0247
_refine_ls_restrained_S_all      1.051
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0318P)²+1.1607P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0595
_refine_ls_wR_factor_ref         0.0610
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Secondary CH2 refined with riding coordinates:
 C59(H59a,H59b), C61(H61a,H61b)
2.b Aromatic/amide H refined with riding coordinates:
 C36(H36), C37(H37), C38(H38), C39(H39), C40(H40), C41(H41), C42(H42),
 C43(H43), C44(H44), C45(H45), C48(H48), C49(H49), C50(H50), C51(H51), C52(H52),
  C54(H54), C55(H55), C56(H56), C57(H57), C58(H58), C12(H12), C13(H13),
 C14(H14), C15(H15), C16(H16), C18(H18), C19(H19), C20(H20), C21(H21), C22(H22),
  C24(H24), C25(H25), C26(H26), C27(H27), C28(H28), C30(H30), C31(H31),
 C32(H32), C33(H33), C34(H34), C9(H5), C8(H6), C6(H8), C5(H9)
2.c Idealised Me refined as rotating group:
 C60(H60a,H60b,H60c), C62(H62a,H62b,H62c)
2.d Idealised tetrahedral OH refined as rotating group:
 O1(H1), O2(H2)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.53188(13) 0.82602(13) 0.04543(11) 0.0259(4) Uani 1 1 d . . . . .
H1 H 0.495257 0.810042 0.082372 0.039 Uiso 1 1 calc GR . . . .
C59 C 0.53220(19) 0.7320(2) -0.02455(16) 0.0253(5) Uani 1 1 d . . . . .
H59A H 0.578148 0.751274 -0.066572 0.030 Uiso 1 1 calc R . . . .
H59B H 0.463165 0.696051 -0.056189 0.030 Uiso 1 1 calc R . . . .
C60 C 0.5663(2) 0.6567(2) 0.00895(18) 0.0302(6) Uani 1 1 d . . . . .
H60A H 0.634408 0.691983 0.040689 0.045 Uiso 1 1 calc GR . . . .
H60B H 0.567099 0.595564 -0.040780 0.045 Uiso 1 1 calc GR . . . .
H60C H 0.519069 0.634523 0.048282 0.045 Uiso 1 1 calc GR . . . .
O2 O 0.56251(17) 0.82712(16) 0.68030(14) 0.0399(5) Uani 1 1 d . . . . .
H2 H 0.588200 0.869743 0.655444 0.060 Uiso 1 1 calc GR . . . .
C61 C 0.5120(2) 0.8741(2) 0.7511(2) 0.0436(7) Uani 1 1 d . . . . .
H61A H 0.465076 0.818528 0.768139 0.052 Uiso 1 1 calc R . . . .
H61B H 0.470892 0.909759 0.730367 0.052 Uiso 1 1 calc R . . . .
C62 C 0.5827(3) 0.9516(3) 0.8305(2) 0.0619(11) Uani 1 1 d . . . . .
H62A H 0.625278 1.010308 0.815655 0.093 Uiso 1 1 calc GR . . . .
H62B H 0.625614 0.917820 0.850210 0.093 Uiso 1 1 calc GR . . . .
H62C H 0.543051 0.977081 0.877461 0.093 Uiso 1 1 calc GR . . . .
P2 P 0.26078(4) 0.43708(4) 0.72439(4) 0.01297(10) Uani 1 1 d . . . . .
C35 C 0.39919(16) 0.46879(17) 0.73393(14) 0.0162(4) Uani 1 1 d . . . . .
C36 C 0.46168(17) 0.56087(18) 0.72148(15) 0.0200(4) Uani 1 1 d . . . . .
H36 H 0.431891 0.603372 0.702763 0.024 Uiso 1 1 calc R . . . .
C37 C 0.56835(18) 0.5884(2) 0.73722(16) 0.0256(5) Uani 1 1 d . . . . .
H37 H 0.610066 0.650126 0.729934 0.031 Uiso 1 1 calc R . . . .
C38 C 0.61290(18) 0.5246(2) 0.76362(16) 0.0276(5) Uani 1 1 d . . . . .
H38 H 0.684462 0.543868 0.774282 0.033 Uiso 1 1 calc R . . . .
C39 C 0.55176(19) 0.4322(2) 0.77435(15) 0.0262(5) Uani 1 1 d . . . . .
H39 H 0.582232 0.389058 0.791375 0.031 Uiso 1 1 calc R . . . .
C40 C 0.44431(18) 0.40397(19) 0.75957(15) 0.0201(4) Uani 1 1 d . . . . .
H40 H 0.402994 0.342027 0.766821 0.024 Uiso 1 1 calc R . . . .
C41 C 0.28527(17) 0.49912(17) 0.91033(14) 0.0170(4) Uani 1 1 d . . . . .
H41 H 0.348876 0.486868 0.905179 0.020 Uiso 1 1 calc R . . . .
C42 C 0.25374(18) 0.53638(18) 0.99383(15) 0.0204(5) Uani 1 1 d . . . . .
H42 H 0.296243 0.549056 1.044750 0.024 Uiso 1 1 calc R . . . .
C43 C 0.15918(18) 0.55491(18) 1.00192(15) 0.0214(5) Uani 1 1 d . . . . .
H43 H 0.138852 0.581149 1.058223 0.026 Uiso 1 1 calc R . . . .
C44 C 0.09451(18) 0.53426(18) 0.92576(15) 0.0209(5) Uani 1 1 d . . . . .
H44 H 0.030583 0.545711 0.931450 0.025 Uiso 1 1 calc R . . . .
C45 C 0.12469(17) 0.49684(17) 0.84171(15) 0.0175(4) Uani 1 1 d . . . . .
H45 H 0.081324 0.483030 0.790969 0.021 Uiso 1 1 calc R . . . .
C46 C 0.22137(16) 0.47989(16) 0.83371(14) 0.0140(4) Uani 1 1 d . . . . .
C47 C 0.20312(16) 0.29709(17) 0.66875(14) 0.0154(4) Uani 1 1 d . . . . .
C48 C 0.11254(17) 0.24131(17) 0.69356(14) 0.0169(4) Uani 1 1 d . . . . .
H48 H 0.082729 0.275768 0.741792 0.020 Uiso 1 1 calc R . . . .
C49 C 0.06707(18) 0.13375(18) 0.64568(16) 0.0216(5) Uani 1 1 d . . . . .
H49 H 0.006373 0.096092 0.661765 0.026 Uiso 1 1 calc R . . . .
C50 C 0.11148(19) 0.08248(19) 0.57440(16) 0.0242(5) Uani 1 1 d . . . . .
H50 H 0.081300 0.010089 0.543517 0.029 Uiso 1 1 calc R . . . .
C51 C 0.2005(2) 0.1378(2) 0.54847(18) 0.0308(6) Uani 1 1 d . . . . .
H51 H 0.229514 0.102988 0.499811 0.037 Uiso 1 1 calc R . . . .
C52 C 0.24617(19) 0.2450(2) 0.59505(16) 0.0257(5) Uani 1 1 d . . . . .
H52 H 0.305674 0.282525 0.577381 0.031 Uiso 1 1 calc R . . . .
C53 C 0.21907(16) 0.50847(17) 0.66407(14) 0.0149(4) Uani 1 1 d . . . . .
C54 C 0.24222(17) 0.61890(18) 0.70468(15) 0.0194(4) Uani 1 1 d . . . . .
H54 H 0.279545 0.653913 0.761034 0.023 Uiso 1 1 calc R . . . .
C55 C 0.20882(19) 0.67522(19) 0.65984(16) 0.0239(5) Uani 1 1 d . . . . .
H55 H 0.224994 0.748689 0.685662 0.029 Uiso 1 1 calc R . . . .
C56 C 0.15149(19) 0.6226(2) 0.57677(16) 0.0253(5) Uani 1 1 d . . . . .
H56 H 0.128733 0.660746 0.547208 0.030 Uiso 1 1 calc R . . . .
C57 C 0.12795(18) 0.5136(2) 0.53765(16) 0.0243(5) Uani 1 1 d . . . . .
H57 H 0.089022 0.478849 0.481970 0.029 Uiso 1 1 calc R . . . .
C58 C 0.16181(16) 0.45546(18) 0.58057(15) 0.0183(4) Uani 1 1 d . . . . .
H58 H 0.146383 0.382166 0.553833 0.022 Uiso 1 1 calc R . . . .
P1 P 0.86480(4) 1.03271(4) 0.16607(3) 0.01299(10) Uani 1 1 d . . . . .
C11 C 0.81542(17) 1.10191(17) 0.10849(14) 0.0162(4) Uani 1 1 d . . . . .
C12 C 0.87726(18) 1.14643(18) 0.05276(16) 0.0223(5) Uani 1 1 d . . . . .
H12 H 0.945695 1.147046 0.051207 0.027 Uiso 1 1 calc R . . . .
C13 C 0.8360(2) 1.1895(2) -0.00005(17) 0.0282(5) Uani 1 1 d . . . . .
H13 H 0.876687 1.218853 -0.037454 0.034 Uiso 1 1 calc R . . . .
C14 C 0.7343(2) 1.18900(19) 0.00282(17) 0.0276(5) Uani 1 1 d . . . . .
H14 H 0.707125 1.218699 -0.032291 0.033 Uiso 1 1 calc R . . . .
C15 C 0.67281(19) 1.1447(2) 0.05749(17) 0.0272(5) Uani 1 1 d . . . . .
H15 H 0.604386 1.144163 0.058590 0.033 Uiso 1 1 calc R . . . .
C16 C 0.71281(17) 1.10092(18) 0.11067(15) 0.0200(4) Uani 1 1 d . . . . .
H16 H 0.671512 1.071167 0.147507 0.024 Uiso 1 1 calc R . . . .
C17 C 0.99466(16) 1.11004(18) 0.21620(14) 0.0181(4) Uani 1 1 d . . . . .
C18 C 1.06739(19) 1.0610(2) 0.22626(19) 0.0322(6) Uani 1 1 d . . . . .
H18 H 1.052888 0.987753 0.199825 0.039 Uiso 1 1 calc R . . . .
C19 C 1.1620(2) 1.1237(3) 0.2766(2) 0.0506(9) Uani 1 1 d . . . . .
H19 H 1.210806 1.091888 0.284492 0.061 Uiso 1 1 calc R . . . .
C20 C 1.1841(2) 1.2315(3) 0.3146(2) 0.0529(10) Uani 1 1 d . . . . .
H20 H 1.247070 1.271994 0.349315 0.064 Uiso 1 1 calc R . . . .
C21 C 1.1144(2) 1.2806(3) 0.30218(18) 0.0447(8) Uani 1 1 d . . . . .
H21 H 1.131126 1.354260 0.326796 0.054 Uiso 1 1 calc R . . . .
C22 C 1.0184(2) 1.2203(2) 0.25264(17) 0.0301(6) Uani 1 1 d . . . . .
H22 H 0.970857 1.253172 0.244055 0.036 Uiso 1 1 calc R . . . .
C23 C 0.85917(16) 0.90551(16) 0.08594(14) 0.0158(4) Uani 1 1 d . . . . .
C24 C 0.83014(17) 0.88098(17) -0.00453(14) 0.0179(4) Uani 1 1 d . . . . .
H24 H 0.812206 0.929891 -0.024122 0.021 Uiso 1 1 calc R . . . .
C25 C 0.82823(18) 0.78264(19) -0.06528(15) 0.0221(5) Uani 1 1 d . . . . .
H25 H 0.808605 0.765823 -0.125644 0.026 Uiso 1 1 calc R . . . .
C26 C 0.85536(19) 0.70949(18) -0.03653(16) 0.0242(5) Uani 1 1 d . . . . .
H26 H 0.854728 0.644334 -0.077629 0.029 Uiso 1 1 calc R . . . .
C27 C 0.8834(2) 0.73364(18) 0.05346(17) 0.0254(5) Uani 1 1 d . . . . .
H27 H 0.901702 0.684688 0.072715 0.030 Uiso 1 1 calc R . . . .
C28 C 0.88414(19) 0.83075(18) 0.11495(16) 0.0227(5) Uani 1 1 d . . . . .
H28 H 0.901296 0.846066 0.175488 0.027 Uiso 1 1 calc R . . . .
C29 C 0.78585(16) 1.01295(16) 0.25207(14) 0.0143(4) Uani 1 1 d . . . . .
C30 C 0.81414(17) 1.08202(16) 0.34081(14) 0.0153(4) Uani 1 1 d . . . . .
H30 H 0.878327 1.134252 0.357531 0.018 Uiso 1 1 calc R . . . .
C31 C 0.74562(18) 1.07186(18) 0.40350(15) 0.0198(4) Uani 1 1 d . . . . .
H31 H 0.763758 1.117693 0.462469 0.024 Uiso 1 1 calc R . . . .
C32 C 0.65045(19) 0.99385(19) 0.37870(16) 0.0232(5) Uani 1 1 d . . . . .
H32 H 0.604564 0.988085 0.420976 0.028 Uiso 1 1 calc R . . . .
C33 C 0.62283(19) 0.9240(2) 0.29114(16) 0.0250(5) Uani 1 1 d . . . . .
H33 H 0.558938 0.871300 0.275108 0.030 Uiso 1 1 calc R . . . .
C34 C 0.69036(17) 0.93292(18) 0.22775(15) 0.0202(5) Uani 1 1 d . . . . .
H34 H 0.672262 0.885832 0.169190 0.024 Uiso 1 1 calc R . . . .
Re1 Re 0.19317(2) 0.75876(2) 0.28338(2) 0.01501(3) Uani 1 1 d . . . . .
C1 C 0.27598(17) 0.91945(18) 0.35552(14) 0.0179(4) Uani 1 1 d . . . . .
N1 N 0.11078(15) 0.77601(17) 0.21701(13) 0.0243(4) Uani 1 1 d . . . . .
C2 C 0.31834(17) 0.76162(18) 0.20664(14) 0.0186(4) Uani 1 1 d . . . . .
N2 N 0.32628(16) 1.00650(16) 0.39054(14) 0.0257(4) Uani 1 1 d . . . . .
N3 N 0.38770(15) 0.76430(16) 0.16606(13) 0.0227(4) Uani 1 1 d . . . . .
C3 C 0.14911(18) 0.5912(2) 0.23594(15) 0.0225(5) Uani 1 1 d . . . . .
N4 N 0.12692(18) 0.49949(18) 0.21215(15) 0.0329(5) Uani 1 1 d . . . . .
C4 C 0.10490(17) 0.74703(18) 0.38953(15) 0.0181(4) Uani 1 1 d . . . . .
C5 C 0.41560(16) 0.79425(17) 0.41205(14) 0.0172(4) Uani 1 1 d . . . . .
H5 H 0.434803 0.857329 0.399950 0.021 Uiso 1 1 calc R . . . .
N5 N 0.05995(15) 0.73909(18) 0.44929(14) 0.0256(4) Uani 1 1 d . . . . .
N6 N 0.31775(13) 0.72910(14) 0.38551(11) 0.0151(3) Uani 1 1 d . . . . .
C6 C 0.48884(17) 0.77200(18) 0.45636(15) 0.0188(4) Uani 1 1 d . . . . .
H6 H 0.555468 0.819379 0.474403 0.023 Uiso 1 1 calc R . . . .
N7 N 0.59857(16) 0.61512(16) 0.53457(14) 0.0260(4) Uani 1 1 d . . . . .
C7 C 0.46044(17) 0.67696(18) 0.47331(14) 0.0169(4) Uani 1 1 d . . . . .
C8 C 0.35935(17) 0.61088(18) 0.45002(14) 0.0179(4) Uani 1 1 d . . . . .
H8 H 0.337829 0.548474 0.463063 0.021 Uiso 1 1 calc R . . . .
C9 C 0.29089(17) 0.64054(18) 0.40654(14) 0.0179(4) Uani 1 1 d . . . . .
H9 H 0.222694 0.596548 0.391182 0.022 Uiso 1 1 calc R . . . .
C10 C 0.53673(17) 0.64420(18) 0.51072(15) 0.0198(4) 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
O1 H1 0.8200 . ?
O1 C59 1.420(3) . ?
C59 H59A 0.9700 . ?
C59 H59B 0.9700 . ?
C59 C60 1.506(4) . ?
C60 H60A 0.9600 . ?
C60 H60B 0.9600 . ?
C60 H60C 0.9600 . ?
O2 H2 0.8200 . ?
O2 C61 1.403(4) . ?
C61 H61A 0.9700 . ?
C61 H61B 0.9700 . ?
C61 C62 1.476(5) . ?
C62 H62A 0.9600 . ?
C62 H62B 0.9600 . ?
C62 H62C 0.9600 . ?
P2 C35 1.798(2) . ?
P2 C46 1.790(2) . ?
P2 C47 1.787(2) . ?
P2 C53 1.791(2) . ?
C35 C36 1.399(3) . ?
C35 C40 1.392(3) . ?
C36 H36 0.9300 . ?
C36 C37 1.388(3) . ?
C37 H37 0.9300 . ?
C37 C38 1.380(4) . ?
C38 H38 0.9300 . ?
C38 C39 1.385(4) . ?
C39 H39 0.9300 . ?
C39 C40 1.396(3) . ?
C40 H40 0.9300 . ?
C41 H41 0.9300 . ?
C41 C42 1.383(3) . ?
C41 C46 1.398(3) . ?
C42 H42 0.9300 . ?
C42 C43 1.385(3) . ?
C43 H43 0.9300 . ?
C43 C44 1.393(3) . ?
C44 H44 0.9300 . ?
C44 C45 1.384(3) . ?
C45 H45 0.9300 . ?
C45 C46 1.404(3) . ?
C47 C48 1.392(3) . ?
C47 C52 1.398(3) . ?
C48 H48 0.9300 . ?
C48 C49 1.388(3) . ?
C49 H49 0.9300 . ?
C49 C50 1.379(3) . ?
C50 H50 0.9300 . ?
C50 C51 1.383(4) . ?
C51 H51 0.9300 . ?
C51 C52 1.380(3) . ?
C52 H52 0.9300 . ?
C53 C54 1.402(3) . ?
C53 C58 1.389(3) . ?
C54 H54 0.9300 . ?
C54 C55 1.385(3) . ?
C55 H55 0.9300 . ?
C55 C56 1.384(3) . ?
C56 H56 0.9300 . ?
C56 C57 1.381(4) . ?
C57 H57 0.9300 . ?
C57 C58 1.389(3) . ?
C58 H58 0.9300 . ?
P1 C11 1.788(2) . ?
P1 C17 1.797(2) . ?
P1 C23 1.799(2) . ?
P1 C29 1.793(2) . ?
C11 C12 1.400(3) . ?
C11 C16 1.394(3) . ?
C12 H12 0.9300 . ?
C12 C13 1.384(3) . ?
C13 H13 0.9300 . ?
C13 C14 1.384(4) . ?
C14 H14 0.9300 . ?
C14 C15 1.383(4) . ?
C15 H15 0.9300 . ?
C15 C16 1.387(3) . ?
C16 H16 0.9300 . ?
C17 C18 1.396(3) . ?
C17 C22 1.394(3) . ?
C18 H18 0.9300 . ?
C18 C19 1.391(4) . ?
C19 H19 0.9300 . ?
C19 C20 1.367(5) . ?
C20 H20 0.9300 . ?
C20 C21 1.373(5) . ?
C21 H21 0.9300 . ?
C21 C22 1.395(4) . ?
C22 H22 0.9300 . ?
C23 C24 1.394(3) . ?
C23 C28 1.397(3) . ?
C24 H24 0.9300 . ?
C24 C25 1.392(3) . ?
C25 H25 0.9300 . ?
C25 C26 1.388(3) . ?
C26 H26 0.9300 . ?
C26 C27 1.385(3) . ?
C27 H27 0.9300 . ?
C27 C28 1.388(3) . ?
C28 H28 0.9300 . ?
C29 C30 1.401(3) . ?
C29 C34 1.397(3) . ?
C30 H30 0.9300 . ?
C30 C31 1.386(3) . ?
C31 H31 0.9300 . ?
C31 C32 1.382(3) . ?
C32 H32 0.9300 . ?
C32 C33 1.389(3) . ?
C33 H33 0.9300 . ?
C33 C34 1.384(3) . ?
C34 H34 0.9300 . ?
Re1 C1 2.111(2) . ?
Re1 N1 1.6577(19) . ?
Re1 C2 2.105(2) . ?
Re1 C3 2.109(2) . ?
Re1 C4 2.107(2) . ?
Re1 N6 2.5542(17) . ?
C1 N2 1.152(3) . ?
C2 N3 1.148(3) . ?
C3 N4 1.156(3) . ?
C4 N5 1.156(3) . ?
C5 H5 0.9300 . ?
C5 N6 1.347(3) . ?
C5 C6 1.381(3) . ?
N6 C9 1.341(3) . ?
C6 H6 0.9300 . ?
C6 C7 1.391(3) . ?
N7 C10 1.148(3) . ?
C7 C8 1.382(3) . ?
C7 C10 1.448(3) . ?
C8 H8 0.9300 . ?
C8 C9 1.389(3) . ?
C9 H9 0.9300 . ?

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
C59 O1 H1 109.5 . . ?
O1 C59 H59A 109.1 . . ?
O1 C59 H59B 109.1 . . ?
O1 C59 C60 112.6(2) . . ?
H59A C59 H59B 107.8 . . ?
C60 C59 H59A 109.1 . . ?
C60 C59 H59B 109.1 . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C61 O2 H2 109.5 . . ?
O2 C61 H61A 108.8 . . ?
O2 C61 H61B 108.8 . . ?
O2 C61 C62 113.9(3) . . ?
H61A C61 H61B 107.7 . . ?
C62 C61 H61A 108.8 . . ?
C62 C61 H61B 108.8 . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C46 P2 C35 109.01(10) . . ?
C46 P2 C53 106.29(10) . . ?
C47 P2 C35 109.30(10) . . ?
C47 P2 C46 111.36(10) . . ?
C47 P2 C53 110.03(10) . . ?
C53 P2 C35 110.82(10) . . ?
C36 C35 P2 120.88(16) . . ?
C40 C35 P2 119.08(17) . . ?
C40 C35 C36 119.9(2) . . ?
C35 C36 H36 120.2 . . ?
C37 C36 C35 119.6(2) . . ?
C37 C36 H36 120.2 . . ?
C36 C37 H37 119.8 . . ?
C38 C37 C36 120.4(2) . . ?
C38 C37 H37 119.8 . . ?
C37 C38 H38 119.8 . . ?
C37 C38 C39 120.4(2) . . ?
C39 C38 H38 119.8 . . ?
C38 C39 H39 120.1 . . ?
C38 C39 C40 119.9(2) . . ?
C40 C39 H39 120.1 . . ?
C35 C40 C39 119.8(2) . . ?
C35 C40 H40 120.1 . . ?
C39 C40 H40 120.1 . . ?
C42 C41 H41 120.0 . . ?
C42 C41 C46 119.9(2) . . ?
C46 C41 H41 120.0 . . ?
C41 C42 H42 119.8 . . ?
C41 C42 C43 120.3(2) . . ?
C43 C42 H42 119.8 . . ?
C42 C43 H43 120.0 . . ?
C42 C43 C44 120.0(2) . . ?
C44 C43 H43 120.0 . . ?
C43 C44 H44 119.8 . . ?
C45 C44 C43 120.5(2) . . ?
C45 C44 H44 119.8 . . ?
C44 C45 H45 120.3 . . ?
C44 C45 C46 119.4(2) . . ?
C46 C45 H45 120.3 . . ?
C41 C46 P2 121.70(16) . . ?
C41 C46 C45 119.87(19) . . ?
C45 C46 P2 118.41(16) . . ?
C48 C47 P2 121.11(17) . . ?
C48 C47 C52 119.8(2) . . ?
C52 C47 P2 118.93(17) . . ?
C47 C48 H48 120.3 . . ?
C49 C48 C47 119.4(2) . . ?
C49 C48 H48 120.3 . . ?
C48 C49 H49 119.8 . . ?
C50 C49 C48 120.3(2) . . ?
C50 C49 H49 119.8 . . ?
C49 C50 H50 119.7 . . ?
C49 C50 C51 120.5(2) . . ?
C51 C50 H50 119.7 . . ?
C50 C51 H51 120.1 . . ?
C52 C51 C50 119.8(2) . . ?
C52 C51 H51 120.1 . . ?
C47 C52 H52 119.9 . . ?
C51 C52 C47 120.1(2) . . ?
C51 C52 H52 119.9 . . ?
C54 C53 P2 118.34(16) . . ?
C58 C53 P2 120.95(16) . . ?
C58 C53 C54 120.67(19) . . ?
C53 C54 H54 120.4 . . ?
C55 C54 C53 119.2(2) . . ?
C55 C54 H54 120.4 . . ?
C54 C55 H55 119.9 . . ?
C56 C55 C54 120.3(2) . . ?
C56 C55 H55 119.9 . . ?
C55 C56 H56 119.9 . . ?
C57 C56 C55 120.2(2) . . ?
C57 C56 H56 119.9 . . ?
C56 C57 H57 119.7 . . ?
C56 C57 C58 120.7(2) . . ?
C58 C57 H57 119.7 . . ?
C53 C58 H58 120.5 . . ?
C57 C58 C53 119.0(2) . . ?
C57 C58 H58 120.5 . . ?
C11 P1 C17 109.51(10) . . ?
C11 P1 C23 107.51(10) . . ?
C11 P1 C29 109.68(10) . . ?
C17 P1 C23 111.82(10) . . ?
C29 P1 C17 108.98(10) . . ?
C29 P1 C23 109.30(10) . . ?
C12 C11 P1 119.03(17) . . ?
C16 C11 P1 120.44(17) . . ?
C16 C11 C12 120.1(2) . . ?
C11 C12 H12 120.2 . . ?
C13 C12 C11 119.7(2) . . ?
C13 C12 H12 120.2 . . ?
C12 C13 H13 120.0 . . ?
C14 C13 C12 120.0(2) . . ?
C14 C13 H13 120.0 . . ?
C13 C14 H14 119.7 . . ?
C15 C14 C13 120.5(2) . . ?
C15 C14 H14 119.7 . . ?
C14 C15 H15 119.9 . . ?
C14 C15 C16 120.2(2) . . ?
C16 C15 H15 119.9 . . ?
C11 C16 H16 120.3 . . ?
C15 C16 C11 119.5(2) . . ?
C15 C16 H16 120.3 . . ?
C18 C17 P1 121.01(19) . . ?
C22 C17 P1 118.27(18) . . ?
C22 C17 C18 120.4(2) . . ?
C17 C18 H18 120.6 . . ?
C19 C18 C17 118.7(3) . . ?
C19 C18 H18 120.6 . . ?
C18 C19 H19 119.6 . . ?
C20 C19 C18 120.8(3) . . ?
C20 C19 H19 119.6 . . ?
C19 C20 H20 119.7 . . ?
C19 C20 C21 120.7(3) . . ?
C21 C20 H20 119.7 . . ?
C20 C21 H21 120.0 . . ?
C20 C21 C22 120.1(3) . . ?
C22 C21 H21 120.0 . . ?
C17 C22 C21 119.2(3) . . ?
C17 C22 H22 120.4 . . ?
C21 C22 H22 120.4 . . ?
C24 C23 P1 120.66(16) . . ?
C24 C23 C28 119.9(2) . . ?
C28 C23 P1 119.48(17) . . ?
C23 C24 H24 120.3 . . ?
C25 C24 C23 119.4(2) . . ?
C25 C24 H24 120.3 . . ?
C24 C25 H25 119.7 . . ?
C26 C25 C24 120.6(2) . . ?
C26 C25 H25 119.7 . . ?
C25 C26 H26 120.0 . . ?
C27 C26 C25 119.9(2) . . ?
C27 C26 H26 120.0 . . ?
C26 C27 H27 119.9 . . ?
C26 C27 C28 120.1(2) . . ?
C28 C27 H27 119.9 . . ?
C23 C28 H28 120.0 . . ?
C27 C28 C23 120.0(2) . . ?
C27 C28 H28 120.0 . . ?
C30 C29 P1 121.07(16) . . ?
C34 C29 P1 118.61(16) . . ?
C34 C29 C30 120.1(2) . . ?
C29 C30 H30 120.3 . . ?
C31 C30 C29 119.4(2) . . ?
C31 C30 H30 120.3 . . ?
C30 C31 H31 119.9 . . ?
C32 C31 C30 120.2(2) . . ?
C32 C31 H31 119.9 . . ?
C31 C32 H32 119.7 . . ?
C31 C32 C33 120.5(2) . . ?
C33 C32 H32 119.7 . . ?
C32 C33 H33 120.0 . . ?
C34 C33 C32 120.0(2) . . ?
C34 C33 H33 120.0 . . ?
C29 C34 H34 120.1 . . ?
C33 C34 C29 119.7(2) . . ?
C33 C34 H34 120.1 . . ?
C1 Re1 N6 81.52(7) . . ?
N1 Re1 C1 99.37(9) . . ?
N1 Re1 C2 99.86(9) . . ?
N1 Re1 C3 99.71(10) . . ?
N1 Re1 C4 100.59(9) . . ?
N1 Re1 N6 178.99(8) . . ?
C2 Re1 C1 85.41(8) . . ?
C2 Re1 C3 89.30(9) . . ?
C2 Re1 C4 159.54(8) . . ?
C2 Re1 N6 80.67(7) . . ?
C3 Re1 C1 160.80(8) . . ?
C3 Re1 N6 79.42(7) . . ?
C4 Re1 C1 91.64(8) . . ?
C4 Re1 C3 86.90(9) . . ?
C4 Re1 N6 78.87(7) . . ?
N2 C1 Re1 175.1(2) . . ?
N3 C2 Re1 178.8(2) . . ?
N4 C3 Re1 177.9(2) . . ?
N5 C4 Re1 176.79(19) . . ?
N6 C5 H5 118.4 . . ?
N6 C5 C6 123.2(2) . . ?
C6 C5 H5 118.4 . . ?
C5 N6 Re1 122.08(14) . . ?
C9 N6 Re1 120.25(13) . . ?
C9 N6 C5 117.27(18) . . ?
C5 C6 H6 120.8 . . ?
C5 C6 C7 118.3(2) . . ?
C7 C6 H6 120.8 . . ?
C6 C7 C10 120.6(2) . . ?
C8 C7 C6 119.5(2) . . ?
C8 C7 C10 119.8(2) . . ?
C7 C8 H8 121.0 . . ?
C7 C8 C9 118.0(2) . . ?
C9 C8 H8 121.0 . . ?
N6 C9 C8 123.6(2) . . ?
N6 C9 H9 118.2 . . ?
C8 C9 H9 118.2 . . ?
N7 C10 C7 175.4(3) . . ?

_olex2_submission_original_sample_id '1 + EtOH'
_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_preparation       Luminescent
