# 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_sg735
_database_code_depnum_ccdc_archive 'CCDC 1842387'
_audit_update_record             
;
2018-06-18 deposited with the CCDC.
2018-06-19 downloaded from the CCDC.
;
_audit_creation_date             2018-06-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_chemical_formula_moiety         'C36 H41 Cu N3 O3, F6 P, 3(C2 H5 O0.5)'
_chemical_formula_sum            'C42 H56 Cu F6 N3 O4.5 P'
_chemical_formula_weight         883.44
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00300 0.00200 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)' custom
F 0.01700 0.01000 3.53920 2.64120 1.51700 1.02430 10.28250 4.29440 0.26150
26.14760 0.277599990368
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)' custom
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)' custom
O 0.01100 0.00600 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)' custom
N 0.00600 0.00300 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)' custom
P 0.10200 0.09400 6.43450 4.17910 1.78000 1.49080 1.90670 27.15700 0.52600
68.16450 1.11489999294
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)' custom
Cu 0.32000 1.26500 13.33800 7.16760 5.61580 1.67350 3.58280 0.24700 11.39660
64.81260 1.19099998474
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)' custom

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y,-z+1/2
3 -x,-y,-z
4 x,-y,z-1/2
5 x+1/2,y+1/2,z
6 -x+1/2,y+1/2,-z+1/2
7 -x+1/2,-y+1/2,-z
8 x+1/2,-y+1/2,z-1/2

_symmetry_Int_Tables_number      15
_cell_length_a                   23.123(2)
_cell_length_b                   20.901(2)
_cell_length_c                   17.9704(17)
_cell_angle_alpha                90
_cell_angle_beta                 102.919(4)
_cell_angle_gamma                90
_cell_volume                     8465.1(14)
_cell_formula_units_Z            8
_cell_measurement_temperature    100
_cell_measurement_reflns_used    4522
_cell_measurement_theta_min      1.33
_cell_measurement_theta_max      25.15
_exptl_absorpt_coefficient_mu    0.626
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_colour_modifier   ?
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.3863
_exptl_crystal_description       block
_exptl_crystal_F_000             3709.1674
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_diffrn_reflns_av_R_equivalents  0.1069
_diffrn_reflns_av_unetI/netI     0.0874
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            59606
_diffrn_reflns_theta_full        25.1450
_diffrn_reflns_theta_max         25.14
_diffrn_reflns_theta_min         1.33
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.9765
_diffrn_measured_fraction_theta_max 0.9765
_diffrn_measurement_device_type  'Bruker Apex2'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              26
_reflns_limit_h_min              -27
_reflns_limit_k_max              24
_reflns_limit_k_min              0
_reflns_limit_l_max              21
_reflns_limit_l_min              0
_reflns_number_gt                4522
_reflns_number_total             7392
_reflns_threshold_expression     I>=2u(I)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_refine_diff_density_max         0.9474
_refine_diff_density_min         -0.8351
_refine_diff_density_rms         0.1492
_refine_ls_d_res_high            0.8363
_refine_ls_d_res_low             15.3252
_refine_ls_goodness_of_fit_ref   0.9715
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     513
_refine_ls_number_reflns         7392
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0978
_refine_ls_R_factor_gt           0.0461
_refine_ls_restrained_S_all      0.9715
_refine_ls_shift/su_max          0.0002
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0554P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0976
_refine_ls_wR_factor_ref         0.1126
_olex2_refinement_description    
;
1. Others
 Fixed U12: O2(0)
 Fixed U23: O2(0)
 Fixed Uiso: H5(0.042) H4(0.04) H2(0.024) H42a(0.044) H42b(0.044) H42c(0.044)
 H1a(0.097) H1b(0.097) H1c(0.097) H2a(0.077) H2b(0.077) H3a(0.064) H3b(0.064)
 H4a(0.072) H4b(0.072) H4c(0.072) H5a(0.088) H5b(0.088) H5c(0.088) H6a(0.054)
 H6b(0.054) H13(0.023) H16a(0.066) H16b(0.066) H16c(0.066) H17a(0.054)
 H17b(0.054) H17c(0.054) H18(0.024) H19a(0.038) H19b(0.038) H19c(0.038)
 H20a(0.035) H20b(0.035) H20c(0.035) H21(0.023) H23(0.023) H25(0.026)
 H27(0.031) H28(0.035) H29(0.042) H30(0.036) H32a(0.041) H32b(0.041)
 H32c(0.041) H33a(0.041) H33b(0.041) H33c(0.041) H34a(0.038) H34b(0.038)
 H34c(0.038) H35a(0.03) H35b(0.03) H37(0.034) H38(0.038) H39(0.032)
 Fixed X: O2(0.5) H5(0.4353) H4(0.4645) H2(0.34) H42a(0.416) H42b(0.4719)
 H42c(0.4353) H1a(0.0712) H1b(0.1379) H1c(0.1256) H2a(0.0943) H2b(0.1499)
 H3a(0.1026) H3b(0.0445) H4a(0.0452) H4b(0.0195) H4c(-0.0129) H5a(0.4819)
 H5b(0.5407) H5c(0.4903) H6a(0.558) H6b(0.5729) H13(0.4144) H16a(0.4528)
 H16b(0.3856) H16c(0.4134) H17a(0.3267) H17b(0.3021) H17c(0.3145) H18(0.3678)
 H19a(0.4997) H19b(0.5144) H19c(0.5027) H20a(0.4237) H20b(0.4372) H20c(0.371)
 H21(0.3763) H23(0.304) H25(0.3213) H27(0.2594) H28(0.2342) H29(0.2474)
 H30(0.2854) H32a(0.3265) H32b(0.3838) H32c(0.3251) H33a(0.2341) H33b(0.2365)
 H33c(0.2353) H34a(0.3236) H34b(0.383) H34c(0.3258) H35a(0.4507) H35b(0.4339)
 H37(0.3648) H38(0.347) H39(0.3763)
 Fixed Y: H5(0.3556) H4(0.2693) H2(0.3441) H42a(0.2037) H42b(0.243)
 H42c(0.269) H1a(0.2242) H1b(0.2276) H1c(0.2124) H2a(0.1298) H2b(0.1183)
 H3a(0.0169) H3b(0.0351) H4a(0.0079) H4b(-0.0387) H4c(0.0278) H5a(0.0999)
 H5b(0.1117) H5c(0.1655) H6a(0.1269) H6b(0.1896) H13(0.1645) H16a(0.3567)
 H16b(0.38) H16c(0.37) H17a(0.2978) H17b(0.3063) H17c(0.2362) H18(0.339)
 H19a(0.1264) H19b(0.109) H19c(0.0532) H20a(0.0081) H20b(0.0639) H20c(0.053)
 H21(-0.0149) H23(0.0496) H25(0.1394) H27(0.375) H28(0.3889) H29(0.3041)
 H30(0.2066) H32a(-0.1546) H32b(-0.1119) H32c(-0.104) H33a(-0.0315) H33b(-
 0.1061) H33c(-0.054) H34a(-0.046) H34b(-0.076) H34c(-0.1202) H35a(0.3079)
 H35b(0.3743) H37(0.4501) H38(0.4947) H39(0.4415)
 Fixed Z: O2(0.25) H5(1.2945) H4(1.1727) H2(0.9125) H42a(0.6145) H42b(0.661)
 H42c(0.5804) H1a(0.5733) H1b(0.5622) H1c(0.6445) H2a(0.5161) H2b(0.5861)
 H3a(0.6003) H3b(0.5367) H4a(0.692) H4b(0.6218) H4c(0.6297) H5a(0.1491)
 H5b(0.118) H5c(0.1068) H6a(0.252) H6b(0.2087) H13(0.7278) H16a(0.7061)
 H16b(0.6954) H16c(0.6223) H17a(0.5688) H17b(0.6447) H17c(0.6159) H18(0.7923)
 H19a(0.9453) H19b(0.8649) H19c(0.9206) H20a(0.8152) H20b(0.7605) H20c(0.7711)
 H21(0.9045) H23(1.075) H25(1.1571) H27(1.0858) H28(1.2023) H29(1.2898)
 H30(1.2561) H32a(0.9742) H32b(0.9731) H32c(0.9069) H33a(1.0184) H33b(0.9992)
 H33c(0.9337) H34a(1.1242) H34b(1.1071) H34c(1.1031) H35a(0.9972) H35b(0.9532)
 H37(1.0049) H38(1.1161) H39(1.2322)
;
_atom_sites_solution_primary     direct
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
Cu1 Cu 0.32170(2) 0.269171(19) 1.00964(2) 0.02580(14) Uani 1.000000
P1 P 0.26846(4) 0.54233(4) 0.27659(5) 0.0292(3) Uani 1.000000
F1 F 0.27489(10) 0.47698(9) 0.32178(12) 0.0444(6) Uani 1.000000
F2 F 0.26137(10) 0.60781(9) 0.23039(12) 0.0470(6) Uani 1.000000
F3 F 0.25345(10) 0.50365(9) 0.19824(11) 0.0463(6) Uani 1.000000
F4 F 0.33687(9) 0.54215(9) 0.27578(13) 0.0468(6) Uani 1.000000
F5 F 0.19982(9) 0.54527(10) 0.27623(12) 0.0454(6) Uani 1.000000
F6 F 0.28356(9) 0.58156(9) 0.35553(11) 0.0377(6) Uani 1.000000
O2 O 0.500000 0.197850 0.250000 0.034651 Uani 1.000000
O3 O 0.39916(9) 0.18970(9) 0.96644(10) 0.0176(5) Uani 1.000000
O5 O 0.43318(10) 0.33174(10) 1.25638(11) 0.0283(6) Uani 1.000000
H5 H 0.435300 0.355600 1.294500 0.042000 Uiso 1.000000
O4 O 0.45416(10) 0.28159(10) 1.12711(11) 0.0267(6) Uani 1.000000
H4 H 0.464500 0.269300 1.172700 0.040000 Uiso 1.000000
O1 O 0.07187(11) 0.10353(12) 0.61206(13) 0.0385(7) Uani 1.000000
N2 N 0.36406(12) 0.31096(11) 0.93617(14) 0.0203(7) Uani 1.000000
H2 H 0.340000 0.344100 0.912500 0.024000 Uiso 1.000000
C42 C 0.43235(16) 0.24653(16) 0.62735(19) 0.0295(9) Uani 1.000000
H42a H 0.416000 0.203700 0.614500 0.044000 Uiso 1.000000
H42b H 0.471900 0.243000 0.661000 0.044000 Uiso 1.000000
H42c H 0.435300 0.269000 0.580400 0.044000 Uiso 1.000000
N4 N 0.32763(12) 0.17512(12) 1.05944(14) 0.0189(7) Uani 1.000000
N5 N 0.28548(12) 0.28479(12) 1.09988(14) 0.0209(7) Uani 1.000000
C1 C 0.1111(2) 0.2061(2) 0.5894(2) 0.0649(15) Uani 1.000000
H1a H 0.071200 0.224200 0.573300 0.097000 Uiso 1.000000
H1b H 0.137900 0.227600 0.562200 0.097000 Uiso 1.000000
H1c H 0.125600 0.212400 0.644500 0.097000 Uiso 1.000000
C2 C 0.1093(2) 0.1363(3) 0.5716(2) 0.0639(14) Uani 1.000000
H2a H 0.094300 0.129800 0.516100 0.077000 Uiso 1.000000
H2b H 0.149900 0.118300 0.586100 0.077000 Uiso 1.000000
C3 C 0.0636(2) 0.0386(2) 0.5916(2) 0.0532(13) Uani 1.000000
H3a H 0.102600 0.016900 0.600300 0.064000 Uiso 1.000000
H3b H 0.044500 0.035100 0.536700 0.064000 Uiso 1.000000
C4 C 0.02555(19) 0.00607(19) 0.6378(2) 0.0479(12) Uani 1.000000
H4a H 0.045200 0.007900 0.692000 0.072000 Uiso 1.000000
H4b H 0.019500 -0.038700 0.621800 0.072000 Uiso 1.000000
H4c H -0.012900 0.027800 0.629700 0.072000 Uiso 1.000000
C5 C 0.5107(2) 0.1321(2) 0.1410(2) 0.0588(14) Uani 1.000000
H5a H 0.481900 0.099900 0.149100 0.088000 Uiso 1.000000
H5b H 0.540700 0.111700 0.118000 0.088000 Uiso 1.000000
H5c H 0.490300 0.165500 0.106800 0.088000 Uiso 1.000000
C6 C 0.54030(18) 0.16135(18) 0.2163(2) 0.0454(11) Uani 1.000000
H6a H 0.558000 0.126900 0.252000 0.054000 Uiso 1.000000
H6b H 0.572900 0.189600 0.208700 0.054000 Uiso 1.000000
C7 C 0.37911(14) 0.27205(14) 0.87591(17) 0.0186(8) Uani 1.000000
C8 C 0.39626(14) 0.20900(14) 0.89213(17) 0.0178(8) Uani 1.000000
C9 C 0.37881(14) 0.12799(14) 0.97235(17) 0.0157(8) Uani 1.000000
C10 C 0.39026(13) 0.08015(14) 0.92417(17) 0.0162(8) Uani 1.000000
C11 C 0.42480(14) 0.09816(14) 0.86432(17) 0.0191(8) Uani 1.000000
C12 C 0.40801(14) 0.16744(14) 0.83883(17) 0.0167(8) Uani 1.000000
C13 C 0.40613(14) 0.19215(15) 0.76609(17) 0.0191(8) Uani 1.000000
H13 H 0.414400 0.164500 0.727800 0.023000 Uiso 1.000000
C14 C 0.39252(14) 0.25638(15) 0.74771(18) 0.0204(8) Uani 1.000000
C15 C 0.39192(16) 0.28395(15) 0.66772(18) 0.0243(9) Uani 1.000000
C16 C 0.4128(2) 0.35404(17) 0.6734(2) 0.0441(12) Uani 1.000000
H16a H 0.452800 0.356700 0.706100 0.066000 Uiso 1.000000
H16b H 0.385600 0.380000 0.695400 0.066000 Uiso 1.000000
H16c H 0.413400 0.370000 0.622300 0.066000 Uiso 1.000000
C17 C 0.32805(17) 0.28077(17) 0.62002(19) 0.0360(10) Uani 1.000000
H17a H 0.326700 0.297800 0.568800 0.054000 Uiso 1.000000
H17b H 0.302100 0.306300 0.644700 0.054000 Uiso 1.000000
H17c H 0.314500 0.236200 0.615900 0.054000 Uiso 1.000000
C18 C 0.37828(15) 0.29558(14) 0.80377(17) 0.0203(8) Uani 1.000000
H18 H 0.367800 0.339000 0.792300 0.024000 Uiso 1.000000
C19 C 0.49148(14) 0.09652(15) 0.90222(19) 0.0251(9) Uani 1.000000
H19a H 0.499700 0.126400 0.945300 0.038000 Uiso 1.000000
H19b H 0.514400 0.109000 0.864900 0.038000 Uiso 1.000000
H19c H 0.502700 0.053200 0.920600 0.038000 Uiso 1.000000
C20 C 0.41304(15) 0.05163(15) 0.79666(18) 0.0235(8) Uani 1.000000
H20a H 0.423700 0.008100 0.815200 0.035000 Uiso 1.000000
H20b H 0.437200 0.063900 0.760500 0.035000 Uiso 1.000000
H20c H 0.371000 0.053000 0.771100 0.035000 Uiso 1.000000
C21 C 0.36949(14) 0.01918(14) 0.93641(17) 0.0190(8) Uani 1.000000
H21 H 0.376300 -0.014900 0.904500 0.023000 Uiso 1.000000
C22 C 0.33935(14) 0.00641(14) 0.99356(17) 0.0171(8) Uani 1.000000
C23 C 0.32637(14) 0.05703(15) 1.03752(17) 0.0191(8) Uani 1.000000
H23 H 0.304000 0.049600 1.075000 0.023000 Uiso 1.000000
C24 C 0.34606(15) 0.11831(15) 1.02652(17) 0.0193(8) Uani 1.000000
C25 C 0.31563(15) 0.17619(14) 1.12533(18) 0.0217(8) Uani 1.000000
H25 H 0.321300 0.139400 1.157100 0.026000 Uiso 1.000000
C26 C 0.29269(14) 0.23600(15) 1.15058(18) 0.0205(8) Uani 1.000000
C27 C 0.26439(15) 0.34019(15) 1.12065(19) 0.0255(9) Uani 1.000000
H27 H 0.259400 0.375000 1.085800 0.031000 Uiso 1.000000
C28 C 0.24950(15) 0.34897(16) 1.1902(2) 0.0290(9) Uani 1.000000
H28 H 0.234200 0.388900 1.202300 0.035000 Uiso 1.000000
C29 C 0.25716(17) 0.29915(18) 1.2415(2) 0.0349(10) Uani 1.000000
H29 H 0.247400 0.304100 1.289800 0.042000 Uiso 1.000000
C30 C 0.27936(17) 0.24166(16) 1.2215(2) 0.0300(9) Uani 1.000000
H30 H 0.285400 0.206600 1.256100 0.036000 Uiso 1.000000
C31 C 0.31774(14) -0.06101(14) 1.00832(18) 0.0198(8) Uani 1.000000
C32 C 0.34036(16) -0.11248(15) 0.96145(19) 0.0273(9) Uani 1.000000
H32a H 0.326500 -0.154600 0.974200 0.041000 Uiso 1.000000
H32b H 0.383800 -0.111900 0.973100 0.041000 Uiso 1.000000
H32c H 0.325100 -0.104000 0.906900 0.041000 Uiso 1.000000
C33 C 0.24981(15) -0.06336(15) 0.98806(19) 0.0271(9) Uani 1.000000
H33a H 0.234100 -0.031500 1.018400 0.041000 Uiso 1.000000
H33b H 0.236500 -0.106100 0.999200 0.041000 Uiso 1.000000
H33c H 0.235300 -0.054000 0.933700 0.041000 Uiso 1.000000
C34 C 0.33950(15) -0.07725(15) 1.09337(19) 0.0253(9) Uani 1.000000
H34a H 0.323600 -0.046000 1.124200 0.038000 Uiso 1.000000
H34b H 0.383000 -0.076000 1.107100 0.038000 Uiso 1.000000
H34c H 0.325800 -0.120200 1.103100 0.038000 Uiso 1.000000
C35 C 0.41946(15) 0.34090(15) 0.98368(18) 0.0248(9) Uani 1.000000
H35a H 0.450700 0.307900 0.997200 0.030000 Uiso 1.000000
H35b H 0.433900 0.374300 0.953200 0.030000 Uiso 1.000000
C36 C 0.40789(15) 0.37017(15) 1.05508(17) 0.0210(8) Uani 1.000000
C37 C 0.37776(16) 0.42856(16) 1.05230(18) 0.0287(9) Uani 1.000000
H37 H 0.364800 0.450100 1.004900 0.034000 Uiso 1.000000
C38 C 0.36690(16) 0.45478(16) 1.1182(2) 0.0316(10) Uani 1.000000
H38 H 0.347000 0.494700 1.116100 0.038000 Uiso 1.000000
C39 C 0.38473(15) 0.42349(16) 1.18726(18) 0.0269(9) Uani 1.000000
H39 H 0.376300 0.441500 1.232200 0.032000 Uiso 1.000000
C40 C 0.41458(15) 0.36647(16) 1.19112(18) 0.0234(8) Uani 1.000000
C41 C 0.42613(14) 0.33951(15) 1.12440(17) 0.0219(8) Uani 1.000000


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
Cu1 N2 2.011(3) . ?
Cu1 N4 2.151(3) . ?
Cu1 N5 2.011(3) . ?
P1 F1 1.579(2) . ?
P1 F2 1.590(2) . ?
P1 F3 1.593(2) . ?
P1 F4 1.585(2) . ?
P1 F5 1.587(2) . ?
P1 F6 1.608(2) . ?
O2 C6 1.439(4) 2_655 ?
O2 C6 1.439(4) . ?
O3 C8 1.382(3) . ?
O3 C9 1.385(3) . ?
O5 C40 1.365(4) . ?
O4 C41 1.369(4) . ?
O1 C2 1.425(5) . ?
O1 C3 1.408(5) . ?
N2 C7 1.457(4) . ?
N2 C35 1.508(4) . ?
C42 C15 1.522(5) . ?
N4 C24 1.433(4) . ?
N4 C25 1.275(4) . ?
N5 C26 1.353(4) . ?
N5 C27 1.341(4) . ?
C1 C2 1.492(6) . ?
C3 C4 1.499(6) . ?
C5 C6 1.501(5) . ?
C7 C8 1.388(4) . ?
C7 C18 1.383(4) . ?
C8 C12 1.365(4) . ?
C9 C10 1.386(4) . ?
C9 C24 1.375(4) . ?
C10 C11 1.523(4) . ?
C10 C21 1.397(4) . ?
C11 C12 1.542(4) . ?
C11 C19 1.540(4) . ?
C11 C20 1.533(4) . ?
C12 C13 1.397(4) . ?
C13 C14 1.401(4) . ?
C14 C15 1.546(4) . ?
C14 C18 1.394(4) . ?
C15 C16 1.538(5) . ?
C15 C17 1.534(5) . ?
C21 C22 1.390(4) . ?
C22 C23 1.393(4) . ?
C22 C31 1.538(4) . ?
C23 C24 1.388(4) . ?
C25 C26 1.469(4) . ?
C26 C30 1.382(5) . ?
C27 C28 1.380(5) . ?
C28 C29 1.376(5) . ?
C29 C30 1.385(5) . ?
C31 C32 1.529(5) . ?
C31 C33 1.532(5) . ?
C31 C34 1.536(4) . ?
C35 C36 1.498(4) . ?
C36 C37 1.401(4) . ?
C36 C41 1.380(4) . ?
C37 C38 1.378(5) . ?
C38 C39 1.381(4) . ?
C39 C40 1.371(4) . ?
C40 C41 1.403(4) . ?

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
N4 Cu1 N2 132.44(11) . . ?
N5 Cu1 N2 144.16(10) . . ?
N5 Cu1 N4 79.18(10) . . ?
F2 P1 F1 179.35(12) . . ?
F3 P1 F1 89.57(11) . . ?
F3 P1 F2 89.92(12) . . ?
F4 P1 F1 91.34(12) . . ?
F4 P1 F2 89.07(12) . . ?
F4 P1 F3 90.65(13) . . ?
F5 P1 F1 90.84(13) . . ?
F5 P1 F2 88.76(12) . . ?
F5 P1 F3 89.77(12) . . ?
F5 P1 F4 177.79(13) . . ?
F6 P1 F1 90.60(11) . . ?
F6 P1 F2 89.91(11) . . ?
F6 P1 F3 179.83(12) . . ?
F6 P1 F4 89.37(12) . . ?
F6 P1 F5 90.21(12) . . ?
C6 O2 C6 116.0(3) . 2_655 ?
C9 O3 C8 113.7(2) . . ?
C3 O1 C2 113.1(3) . . ?
C7 N2 Cu1 118.54(19) . . ?
C35 N2 Cu1 106.58(18) . . ?
C35 N2 C7 109.8(3) . . ?
C24 N4 Cu1 125.6(2) . . ?
C25 N4 Cu1 111.3(2) . . ?
C25 N4 C24 123.0(3) . . ?
C26 N5 Cu1 114.2(2) . . ?
C27 N5 Cu1 127.4(2) . . ?
C27 N5 C26 117.4(3) . . ?
C1 C2 O1 110.5(4) . . ?
C4 C3 O1 110.8(3) . . ?
C5 C6 O2 112.8(3) . 2_655 ?
C8 C7 N2 118.6(3) . . ?
C18 C7 N2 122.9(3) . . ?
C18 C7 C8 118.6(3) . . ?
C7 C8 O3 115.4(3) . . ?
C12 C8 O3 121.2(3) . . ?
C12 C8 C7 123.3(3) . . ?
C10 C9 O3 120.5(3) . . ?
C24 C9 O3 116.2(3) . . ?
C24 C9 C10 123.2(3) . . ?
C11 C10 C9 117.8(3) . . ?
C21 C10 C9 116.1(3) . . ?
C21 C10 C11 126.1(3) . . ?
C12 C11 C10 107.8(3) . . ?
C19 C11 C10 108.3(2) . . ?
C19 C11 C12 108.2(2) . . ?
C20 C11 C10 112.0(3) . . ?
C20 C11 C12 111.8(2) . . ?
C20 C11 C19 108.6(3) . . ?
C11 C12 C8 117.7(3) . . ?
C13 C12 C8 116.9(3) . . ?
C13 C12 C11 125.3(3) . . ?
C14 C13 C12 122.2(3) . . ?
C15 C14 C13 122.1(3) . . ?
C18 C14 C13 118.0(3) . . ?
C18 C14 C15 119.9(3) . . ?
C14 C15 C42 111.9(3) . . ?
C16 C15 C42 107.7(3) . . ?
C16 C15 C14 110.8(3) . . ?
C17 C15 C42 109.2(3) . . ?
C17 C15 C14 108.1(3) . . ?
C17 C15 C16 109.1(3) . . ?
C14 C18 C7 120.8(3) . . ?
C22 C21 C10 122.6(3) . . ?
C23 C22 C21 118.7(3) . . ?
C31 C22 C21 122.6(3) . . ?
C31 C22 C23 118.6(3) . . ?
C24 C23 C22 120.1(3) . . ?
C9 C24 N4 115.6(3) . . ?
C23 C24 N4 124.6(3) . . ?
C23 C24 C9 119.1(3) . . ?
C26 C25 N4 118.0(3) . . ?
C25 C26 N5 115.6(3) . . ?
C30 C26 N5 122.5(3) . . ?
C30 C26 C25 121.9(3) . . ?
C28 C27 N5 123.1(3) . . ?
C29 C28 C27 119.1(3) . . ?
C30 C29 C28 118.8(3) . . ?
C29 C30 C26 119.1(3) . . ?
C32 C31 C22 112.7(3) . . ?
C33 C31 C22 110.1(2) . . ?
C33 C31 C32 107.8(3) . . ?
C34 C31 C22 109.1(2) . . ?
C34 C31 C32 108.4(2) . . ?
C34 C31 C33 108.6(3) . . ?
C36 C35 N2 111.3(3) . . ?
C37 C36 C35 120.5(3) . . ?
C41 C36 C35 120.4(3) . . ?
C41 C36 C37 119.1(3) . . ?
C38 C37 C36 120.0(3) . . ?
C39 C38 C37 120.6(3) . . ?
C40 C39 C38 120.2(3) . . ?
C39 C40 O5 124.3(3) . . ?
C41 C40 O5 115.9(3) . . ?
C41 C40 C39 119.7(3) . . ?
C36 C41 O4 119.3(3) . . ?
C40 C41 O4 120.3(3) . . ?
C40 C41 C36 120.4(3) . . ?

_olex2_submission_original_sample_id sg735
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_sg466_mono
_database_code_depnum_ccdc_archive 'CCDC 1842388'
_audit_update_record             
;
2018-06-18 deposited with the CCDC.
2018-06-19 downloaded from the CCDC.
;
_audit_creation_date             2018-06-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_chemical_formula_moiety         
'C36 H38 N3 O4 W0.5, 0.5(C8 H20 N), 0.5(C8 H18 N)'
_chemical_formula_sum            'C44 H57 N4 O4 W0.5'
_chemical_formula_weight         797.89
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)' custom
C 0.00300 0.00200 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)' custom
O 0.01100 0.00600 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)' custom
W -0.84900 6.87200 29.08180 15.43000 14.43270 5.11982 1.72029 9.22590 0.32170
57.05600 9.88749980927
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)' custom
N 0.00600 0.00300 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)' custom

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y,-z+1/2
3 -x,-y,-z
4 x,-y,z-1/2
5 x+1/2,y+1/2,z
6 -x+1/2,y+1/2,-z+1/2
7 -x+1/2,-y+1/2,-z
8 x+1/2,-y+1/2,z-1/2

_symmetry_Int_Tables_number      15
_cell_length_a                   46.586(5)
_cell_length_b                   9.6827(7)
_cell_length_c                   17.8776(13)
_cell_angle_alpha                90
_cell_angle_beta                 90.110(6)
_cell_angle_gamma                90
_cell_volume                     8064.2(12)
_cell_formula_units_Z            8
_cell_measurement_temperature    100
_cell_measurement_reflns_used    9103
_cell_measurement_theta_min      1.75
_cell_measurement_theta_max      27.66
_exptl_absorpt_coefficient_mu    1.493
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.3143
_exptl_crystal_description       plate
_exptl_crystal_F_000             3341.6376
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_diffrn_reflns_av_R_equivalents  0.0563
_diffrn_reflns_av_unetI/netI     0.0523
_diffrn_reflns_limit_h_max       59
_diffrn_reflns_limit_h_min       -60
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            78830
_diffrn_reflns_theta_full        27.6649
_diffrn_reflns_theta_max         27.66
_diffrn_reflns_theta_min         1.75
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.9648
_diffrn_measured_fraction_theta_max 0.9648
_diffrn_measurement_device_type  'Bruker Apex2'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              60
_reflns_limit_h_min              -59
_reflns_limit_k_max              12
_reflns_limit_k_min              0
_reflns_limit_l_max              23
_reflns_limit_l_min              0
_reflns_number_gt                5816
_reflns_number_total             9103
_reflns_threshold_expression     I>=2u(I)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_refine_diff_density_max         2.7272
_refine_diff_density_min         -4.3486
_refine_diff_density_rms         0.2050
_refine_ls_d_res_high            0.7654
_refine_ls_d_res_low             11.6465
_refine_ls_goodness_of_fit_ref   1.1605
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     549
_refine_ls_number_reflns         9103
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1180
_refine_ls_R_factor_gt           0.0633
_refine_ls_restrained_S_all      1.1605
_refine_ls_shift/su_max          0.0986
_refine_ls_shift/su_mean         0.0027
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0577P)²+73.7930P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1434
_refine_ls_wR_factor_ref         0.1848
_olex2_refinement_description    
;
1. Others
 Fixed Sof: N5(0.5) C64(0.5) H64a(0.5) H64b(0.5) C60(0.5) H60a(0.5) H60b(0.5)
 C62(0.5) H62a(0.5) H62b(0.5) C67(0.5) H67a(0.5) H67b(0.5) H67c(0.5) C61(0.5)
 H61a(0.5) H61b(0.5) H61c(0.5) C63(0.5) H63a(0.5) H63b(0.5) H63c(0.5) C68(0.5)
 H68a(0.5) H68b(0.5) C69(0.5) H69a(0.5) H69b(0.5) H69c(0.5) N6(0.5) C73(0.5)
 H73a(0.5) H73b(0.5) C74(0.5) H74a(0.5) H74b(0.5) C72(0.5) H72a(0.5) H72b(0.5)
 C70(0.5) C75(0.5) H75a(0.5) H75b(0.5) H75c(0.5) C71(0.5) H71a(0.5) H71b(0.5)
 H71c(0.5) C76(0.5) H76a(0.5) H76b(0.5) H76c(0.5) C79(0.5) H79a(0.5) H79b(0.5)
 H79c(0.5)
 Fixed U12: W2(0)
 Fixed U23: W2(0)
 Fixed Uiso: H6a(0.07) H6b(0.07) H9(0.051) H11(0.043) H17(0.044) H19(0.042)
 H22a(0.07) H22b(0.07) H22c(0.07) H23a(0.065) H23b(0.065) H23c(0.065)
 H25a(0.07) H25b(0.07) H25c(0.07) H26a(0.086) H26b(0.086) H26c(0.086)
 H27a(0.081) H27b(0.081) H27c(0.081) H29(0.051) H31(0.033) H32(0.063)
 H33(0.103) H34(0.124) H37a(0.08) H37b(0.08) H37c(0.08) H38a(0.086) H38b(0.086)
 H38c(0.086) H39a(0.109) H39b(0.109) H39c(0.109) H40(0.073) H41(0.081)
 H42(0.081) H64a(0.063) H64b(0.063) H60a(0.07) H60b(0.07) H62a(0.194)
 H62b(0.194) H67a(0.097) H67b(0.097) H67c(0.097) H61a(0.068) H61b(0.068)
 H61c(0.068) H63a(0.042) H63b(0.042) H63c(0.042) H68a(0.077) H68b(0.077)
 H69a(0.081) H69b(0.081) H69c(0.081) H73a(0.042) H73b(0.042) H74a(0.067)
 H74b(0.067) H72a(0.063) H72b(0.063) H75a(0.089) H75b(0.089) H75c(0.089)
 H71a(0.095) H71b(0.095) H71c(0.095) H76a(0.05) H76b(0.05) H76c(0.05)
 H79a(0.102) H79b(0.102) H79c(0.102)
 Fixed X: W2(0) H6a(0.114) H6b(0.0901) H9(0.1479) H11(0.217) H17(0.1381)
 H19(0.2098) H22a(0.1953) H22b(0.2249) H22c(0.2229) H23a(0.2407) H23b(0.2425)
 H23c(0.2243) H25a(0.1995) H25b(0.1928) H25c(0.167) H26a(0.1468) H26b(0.1737)
 H26c(0.1639) H27a(0.2155) H27b(0.2226) H27c(0.2291) H29(0.1162) H31(0.0793)
 H32(0.0396) H33(0.0159) H34(0.0332) H37a(0.2246) H37b(0.2335) H37c(0.2402)
 H38a(0.2145) H38b(0.2099) H38c(0.1829) H39a(0.1589) H39b(0.1859) H39c(0.1747)
 H40(0.1119) H41(0.0817) H42(0.0327) H64a(0.946) H64b(0.9334) H60a(0.9556)
 H60b(0.9253) H62a(0.887) H62b(0.9003) H67a(0.9088) H67b(0.9002) H67c(0.8822)
 H61a(0.966) H61b(0.9612) H61c(0.9362) H63a(0.8891) H63b(0.8612) H63c(0.8728)
 H68a(0.9415) H68b(0.9145) H69a(0.9831) H69b(0.9865) H69c(0.973) H73a(0.916)
 H73b(0.9007) H74a(0.9447) H74b(0.9592) H72a(0.9718) H72b(0.9429) H75a(0.9975)
 H75b(0.9942) H75c(0.9827) H71a(0.8932) H71b(0.9088) H71c(0.9213) H76a(0.8866)
 H76b(0.8756) H76c(0.9036) H79a(0.9783) H79b(0.9779) H79c(0.9502)
 Fixed Y: H6a(1.2357) H6b(1.1241) H9(1.1641) H11(0.9124) H17(0.4727)
 H19(0.4905) H22a(0.6052) H22b(0.6882) H22c(0.5588) H23a(0.7073) H23b(0.8378)
 H23c(0.8471) H25a(0.2448) H25b(0.124) H25c(0.2037) H26a(0.2467) H26b(0.1812)
 H26c(0.3362) H27a(0.4034) H27b(0.2466) H27c(0.3675) H29(0.6499) H31(0.6676)
 H32(0.7723) H33(0.9457) H34(1.0153) H37a(0.9975) H37b(1.1524) H37c(1.0922)
 H38a(1.2897) H38b(1.3496) H38c(1.329) H39a(1.1866) H39b(1.2076) H39c(1.0552)
 H40(1.3489) H41(1.4539) H42(1.3933) H64a(0.5065) H64b(0.536) H60a(0.1829)
 H60b(0.1556) H62a(0.2795) H62b(0.4111) H67a(0.0804) H67b(0.1131) H67c(0.1797)
 H61a(0.3586) H61b(0.212) H61c(0.3252) H63a(0.5463) H63b(0.4873) H63c(0.4146)
 H68a(0.2555) H68b(0.356) H69a(0.3636) H69b(0.5276) H69c(0.4412) H73a(0.5193)
 H73b(0.4031) H74a(0.373) H74b(0.4844) H72a(0.2748) H72b(0.3067) H75a(0.333)
 H75b(0.3611) H75c(0.2195) H71a(0.194) H71b(0.0487) H71c(0.185) H76a(0.282)
 H76b(0.4379) H76c(0.3882) H79a(0.5152) H79b(0.4764) H79c(0.5439)
 Fixed Z: W2(0.75) H6a(0.8081) H6b(0.8294) H9(0.8769) H11(0.8785) H17(0.5707)
 H19(0.6972) H22a(0.8576) H22b(0.8662) H22c(0.8107) H23a(0.705) H23b(0.7598)
 H23c(0.684) H25a(0.7009) H25b(0.6424) H25c(0.6826) H26a(0.5577) H26b(0.5149)
 H26c(0.4972) H27a(0.5245) H27b(0.5457) H27c(0.6043) H29(0.5141) H31(0.4296)
 H32(0.3835) H33(0.4483) H34(0.5642) H37a(0.9951) H37b(1.0156) H37c(0.9341)
 H38a(0.8753) H38b(0.9578) H38c(0.9032) H39a(1.0001) H39b(1.0545) H39c(1.0356)
 H40(0.6837) H41(0.5974) H42(0.5922) H64a(0.2022) H64b(0.1207) H60a(0.175)
 H60b(0.2145) H62a(0.199) H62b(0.2407) H67a(0.1112) H67b(0.0263) H67c(0.0934)
 H61a(0.2671) H61b(0.3064) H61c(0.3075) H63a(0.1314) H63b(0.1724) H63c(0.098)
 H68a(0.0571) H68b(0.045) H69a(0.1373) H69b(0.1305) H69c(0.0628) H73a(0.123)
 H73b(0.0723) H74a(0.0127) H74b(0.0663) H72a(0.1923) H72b(0.2368) H75a(0.0894)
 H75b(0.0016) H75c(0.0367) H71a(0.0528) H71b(0.0405) H71c(0.0017) H76a(0.1797)
 H76b(0.1877) H76c(0.232) H79a(0.1733) H79b(0.2603) H79c(0.2219)
;
_atom_sites_solution_primary     direct
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_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_group
O1 O 0.00810(10) 1.2006(5) 0.6751(4) 0.0689(16) Uani 1.000000 1 . . . .
W2 W 0.000000 1.035450 0.750000 0.060797 Uani 1.000000 2 S T P .
O2 O 0.04208(9) 1.0744(4) 0.7628(3) 0.0573(14) Uani 1.000000 1 . . . .
O4 O 0.00185(10) 0.9217(5) 0.8257(4) 0.081(2) Uani 1.000000 1 . . . .
C3 C 0.03495(14) 1.2443(6) 0.6717(5) 0.062(2) Uani 1.000000 1 . . . .
C4 C 0.05396(13) 1.1770(6) 0.7222(5) 0.055(2) Uani 1.000000 1 . . . .
C5 C 0.08259(13) 1.2172(6) 0.7281(5) 0.0520(19) Uani 1.000000 1 . . . .
C6 C 0.10194(14) 1.1598(7) 0.7879(5) 0.059(2) Uani 1.000000 1 . . . .
H6a H 0.114000 1.235700 0.808100 0.070000 Uiso 1.000000 1 . . . .
H6b H 0.090100 1.124100 0.829400 0.070000 Uiso 1.000000 1 . . . .
N3 N 0.12065(11) 1.0498(5) 0.7611(4) 0.0499(14) Uani 1.000000 1 . . . .
C8 C 0.14596(13) 1.0170(6) 0.7969(4) 0.0380(14) Uani 1.000000 1 . . . .
C9 C 0.15804(14) 1.0883(6) 0.8562(4) 0.0432(16) Uani 1.000000 1 . . . .
H9 H 0.147900 1.164100 0.876900 0.051000 Uiso 1.000000 1 . . . .
C10 C 0.18470(14) 1.0527(5) 0.8868(3) 0.0378(14) Uani 1.000000 1 . . . .
C11 C 0.19895(14) 0.9382(5) 0.8581(3) 0.0365(14) Uani 1.000000 1 . . . .
H11 H 0.217000 0.912400 0.878500 0.043000 Uiso 1.000000 1 . . . .
C12 C 0.18723(13) 0.8598(5) 0.7990(3) 0.0318(13) Uani 1.000000 1 . . . .
C13 C 0.16158(12) 0.9015(5) 0.7702(3) 0.0326(13) Uani 1.000000 1 . . . .
O3 O 0.14812(8) 0.8391(4) 0.7098(2) 0.0355(9) Uani 1.000000 1 . . . .
C15 C 0.15845(12) 0.7129(5) 0.6873(3) 0.0314(13) Uani 1.000000 1 . . . .
C16 C 0.14114(12) 0.6457(5) 0.6351(3) 0.0351(13) Uani 1.000000 1 . . . .
C17 C 0.14988(14) 0.5188(5) 0.6063(3) 0.0366(13) Uani 1.000000 1 . . . .
H17 H 0.138100 0.472700 0.570700 0.044000 Uiso 1.000000 1 . . . .
C18 C 0.17562(14) 0.4593(5) 0.6290(3) 0.0356(13) Uani 1.000000 1 . . . .
C19 C 0.19218(14) 0.5303(6) 0.6815(3) 0.0353(13) Uani 1.000000 1 . . . .
H19 H 0.209800 0.490500 0.697200 0.042000 Uiso 1.000000 1 . . . .
C20 C 0.18394(13) 0.6572(5) 0.7123(3) 0.0330(13) Uani 1.000000 1 . . . .
C21 C 0.20341(13) 0.7351(5) 0.7670(3) 0.0353(13) Uani 1.000000 1 . . . .
C22 C 0.21248(16) 0.6380(6) 0.8312(4) 0.0468(17) Uani 1.000000 1 . . . .
H22a H 0.195300 0.605200 0.857600 0.070000 Uiso 1.000000 1 . . . .
H22b H 0.224900 0.688200 0.866200 0.070000 Uiso 1.000000 1 . . . .
H22c H 0.222900 0.558800 0.810700 0.070000 Uiso 1.000000 1 . . . .
C23 C 0.23015(14) 0.7864(7) 0.7251(4) 0.0433(15) Uani 1.000000 1 . . . .
H23a H 0.240700 0.707300 0.705000 0.065000 Uiso 1.000000 1 . . . .
H23b H 0.242500 0.837800 0.759800 0.065000 Uiso 1.000000 1 . . . .
H23c H 0.224300 0.847100 0.684000 0.065000 Uiso 1.000000 1 . . . .
C24 C 0.18576(14) 0.3192(6) 0.5980(3) 0.0394(14) Uani 1.000000 1 . . . .
C25 C 0.18630(16) 0.2134(6) 0.6617(4) 0.0469(16) Uani 1.000000 1 . . . .
H25a H 0.199500 0.244800 0.700900 0.070000 Uiso 1.000000 1 . . . .
H25b H 0.192800 0.124000 0.642400 0.070000 Uiso 1.000000 1 . . . .
H25c H 0.167000 0.203700 0.682600 0.070000 Uiso 1.000000 1 . . . .
C26 C 0.16575(17) 0.2661(7) 0.5364(4) 0.058(2) Uani 1.000000 1 . . . .
H26a H 0.146800 0.246700 0.557700 0.086000 Uiso 1.000000 1 . . . .
H26b H 0.173700 0.181200 0.514900 0.086000 Uiso 1.000000 1 . . . .
H26c H 0.163900 0.336200 0.497200 0.086000 Uiso 1.000000 1 . . . .
C27 C 0.21596(17) 0.3357(7) 0.5652(4) 0.0541(19) Uani 1.000000 1 . . . .
H27a H 0.215500 0.403400 0.524500 0.081000 Uiso 1.000000 1 . . . .
H27b H 0.222600 0.246600 0.545700 0.081000 Uiso 1.000000 1 . . . .
H27c H 0.229100 0.367500 0.604300 0.081000 Uiso 1.000000 1 . . . .
N1 N 0.11517(10) 0.7121(5) 0.6159(3) 0.0376(12) Uani 1.000000 1 . . . .
C29 C 0.10583(13) 0.7035(6) 0.5494(4) 0.0421(16) Uani 1.000000 1 . . . .
H29 H 0.116200 0.649900 0.514100 0.051000 Uiso 1.000000 1 . . . .
C30 C 0.07945(12) 0.7737(6) 0.5245(4) 0.0425(16) Uani 1.000000 1 . . . .
C31 C 0.06985(11) 0.7370(5) 0.4577(3) 0.0275(12) Uani 1.000000 1 . . . .
H31 H 0.079300 0.667600 0.429600 0.033000 Uiso 1.000000 1 . . . .
C32 C 0.04671(14) 0.7998(7) 0.4311(4) 0.0526(18) Uani 1.000000 1 . . . .
H32 H 0.039600 0.772300 0.383500 0.063000 Uiso 1.000000 1 . . . .
C33 C 0.03243(15) 0.9035(10) 0.4693(6) 0.086(3) Uani 1.000000 1 . . . .
H33 H 0.015900 0.945700 0.448300 0.103000 Uiso 1.000000 1 . . . .
C34 C 0.04243(17) 0.9432(11) 0.5375(7) 0.103(4) Uani 1.000000 1 . . . .
H34 H 0.033200 1.015300 0.564200 0.124000 Uiso 1.000000 1 . . . .
N2 N 0.06644(15) 0.8762(9) 0.5683(5) 0.099(3) Uani 1.000000 1 . . . .
C36 C 0.19756(16) 1.1427(6) 0.9485(4) 0.0463(16) Uani 1.000000 1 . . . .
C37 C 0.22650(17) 1.0917(6) 0.9757(4) 0.0534(19) Uani 1.000000 1 . . . .
H37a H 0.224600 0.997500 0.995100 0.080000 Uiso 1.000000 1 . . . .
H37b H 0.233500 1.152400 1.015600 0.080000 Uiso 1.000000 1 . . . .
H37c H 0.240200 1.092200 0.934100 0.080000 Uiso 1.000000 1 . . . .
C38 C 0.20163(18) 1.2914(6) 0.9184(4) 0.058(2) Uani 1.000000 1 . . . .
H38a H 0.214500 1.289700 0.875300 0.086000 Uiso 1.000000 1 . . . .
H38b H 0.209900 1.349600 0.957800 0.086000 Uiso 1.000000 1 . . . .
H38c H 0.182900 1.329000 0.903200 0.086000 Uiso 1.000000 1 . . . .
C39 C 0.1775(2) 1.1486(9) 1.0156(4) 0.073(3) Uani 1.000000 1 . . . .
H39a H 0.158900 1.186600 1.000100 0.109000 Uiso 1.000000 1 . . . .
H39b H 0.185900 1.207600 1.054500 0.109000 Uiso 1.000000 1 . . . .
H39c H 0.174700 1.055200 1.035600 0.109000 Uiso 1.000000 1 . . . .
C40 C 0.09240(14) 1.3212(7) 0.6808(5) 0.061(2) Uani 1.000000 1 . . . .
H40 H 0.111900 1.348900 0.683700 0.073000 Uiso 1.000000 1 . . . .
C41 C 0.07433(15) 1.3848(7) 0.6298(6) 0.067(2) Uani 1.000000 1 . . . .
H41 H 0.081700 1.453900 0.597400 0.081000 Uiso 1.000000 1 . . . .
C42 C 0.04523(15) 1.3476(7) 0.6260(6) 0.068(2) Uani 1.000000 1 . . . .
H42 H 0.032700 1.393300 0.592200 0.081000 Uiso 1.000000 1 . . . .
N5 N 0.9263(3) 0.3386(13) 0.1559(8) 0.035(3) Uani 0.500000 1 . . . 1
C64 C 0.9440(3) 0.4676(15) 0.1512(8) 0.052(3) Uani 0.500000 1 . . . 1
C60 C 0.9398(3) 0.2276(16) 0.2038(9) 0.057(4) Uani 0.500000 1 . . . 1
H60a H 0.955600 0.182900 0.175000 0.070000 Uiso 0.500000 1 . . . 1
H60b H 0.925300 0.155600 0.214500 0.070000 Uiso 0.500000 1 . . . 1
C62 C 0.8912(12) 0.379(6) 0.181(3) 0.20(2) Uani 0.500000 1 . . . 1
H62a H 0.887000 0.279500 0.199000 0.194000 Uiso 0.500000 1 . . . 1
H62b H 0.900300 0.411100 0.240700 0.194000 Uiso 0.500000 1 . . . 1
C67 C 0.9014(5) 0.150(3) 0.0775(14) 0.065(6) Uani 0.500000 1 . . . 1
H67a H 0.908800 0.080400 0.111200 0.097000 Uiso 0.500000 1 . . . 1
H67b H 0.900200 0.113100 0.026300 0.097000 Uiso 0.500000 1 . . . 1
H67c H 0.882200 0.179700 0.093400 0.097000 Uiso 0.500000 1 . . . 1
C61 C 0.9520(3) 0.2865(15) 0.2777(6) 0.046(4) Uani 0.500000 1 . . . 1
H61a H 0.966000 0.358600 0.267100 0.068000 Uiso 0.500000 1 . . . 1
H61b H 0.961200 0.212000 0.306400 0.068000 Uiso 0.500000 1 . . . 1
H61c H 0.936200 0.325200 0.307500 0.068000 Uiso 0.500000 1 . . . 1
C63 C 0.8783(2) 0.4643(13) 0.1440(7) 0.030(2) Uani 0.500000 1 . . . 1
H63a H 0.889100 0.546300 0.131400 0.042000 Uiso 0.500000 1 . . . 1
H63b H 0.861200 0.487300 0.172400 0.042000 Uiso 0.500000 1 . . . 1
H63c H 0.872800 0.414600 0.098000 0.042000 Uiso 0.500000 1 . . . 1
C68 C 0.9224(4) 0.2822(17) 0.0775(9) 0.065(4) Uani 0.500000 1 . . . 1
H68a H 0.941500 0.255500 0.057100 0.077000 Uiso 0.500000 1 . . . 1
H68b H 0.914500 0.356000 0.045000 0.077000 Uiso 0.500000 1 . . . 1
C69 C 0.9745(3) 0.4478(15) 0.1170(9) 0.055(4) Uani 0.500000 1 . . . 1
H69a H 0.983100 0.363600 0.137300 0.081000 Uiso 0.500000 1 . . . 1
H69b H 0.986500 0.527600 0.130500 0.081000 Uiso 0.500000 1 . . . 1
H69c H 0.973000 0.441200 0.062800 0.081000 Uiso 0.500000 1 . . . 1
N6 N 0.9386(4) 0.3290(12) 0.1249(8) 0.050(4) Uani 0.500000 1 . . . 2
C73 C 0.9109(2) 0.4196(11) 0.1207(8) 0.035(3) Uani 0.500000 1 . . . 2
C74 C 0.9563(3) 0.3840(15) 0.0585(9) 0.056(4) Uani 0.500000 1 . . . 2
H74a H 0.944700 0.373000 0.012700 0.067000 Uiso 0.500000 1 . . . 2
H74b H 0.959200 0.484400 0.066300 0.067000 Uiso 0.500000 1 . . . 2
C72 C 0.9553(3) 0.3386(14) 0.1952(8) 0.051(3) Uani 0.500000 1 . . . 2
H72a H 0.971800 0.274800 0.192300 0.063000 Uiso 0.500000 1 . . . 2
H72b H 0.942900 0.306700 0.236800 0.063000 Uiso 0.500000 1 . . . 2
C70 C 0.9308(4) 0.1756(14) 0.1149(10) 0.069(5) Uani 0.500000 1 . . . 2
C75 C 0.9852(3) 0.3187(16) 0.0455(9) 0.059(4) Uani 0.500000 1 . . . 2
H75a H 0.997500 0.333000 0.089400 0.089000 Uiso 0.500000 1 . . . 2
H75b H 0.994200 0.361100 0.001600 0.089000 Uiso 0.500000 1 . . . 2
H75c H 0.982700 0.219500 0.036700 0.089000 Uiso 0.500000 1 . . . 2
C71 C 0.9117(5) 0.149(2) 0.0461(13) 0.062(6) Uani 0.500000 1 . . . 2
H71a H 0.893200 0.194000 0.052800 0.095000 Uiso 0.500000 1 . . . 2
H71b H 0.908800 0.048700 0.040500 0.095000 Uiso 0.500000 1 . . . 2
H71c H 0.921300 0.185000 0.001700 0.095000 Uiso 0.500000 1 . . . 2
C76 C 0.8945(3) 0.3768(14) 0.1890(9) 0.028(3) Uani 0.500000 1 . . . 2
H76a H 0.886600 0.282000 0.179700 0.050000 Uiso 0.500000 1 . . . 2
H76b H 0.875600 0.437900 0.187700 0.050000 Uiso 0.500000 1 . . . 2
H76c H 0.903600 0.388200 0.232000 0.050000 Uiso 0.500000 1 . . . 2
C79 C 0.9665(4) 0.4811(17) 0.2144(10) 0.068(4) Uani 0.500000 1 . . . 2
H79a H 0.978300 0.515200 0.173300 0.102000 Uiso 0.500000 1 . . . 2
H79b H 0.977900 0.476400 0.260300 0.102000 Uiso 0.500000 1 . . . 2
H79c H 0.950200 0.543900 0.221900 0.102000 Uiso 0.500000 1 . . . 2


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 W2 2.121(5) . ?
O1 C3 1.322(8) . ?
W2 O2 2.009(4) . ?
W2 O2 2.009(4) 2_556 ?
W2 O4 1.747(6) . ?
W2 O4 1.747(6) 2_556 ?
O2 C4 1.350(8) . ?
C3 C4 1.422(11) . ?
C3 C42 1.377(10) . ?
C4 C5 1.393(9) . ?
C5 C6 1.503(11) . ?
C5 C40 1.393(10) . ?
C6 N3 1.458(7) . ?
N3 C8 1.377(8) . ?
C8 C9 1.384(9) . ?
C8 C13 1.417(7) . ?
C9 C10 1.399(9) . ?
C10 C11 1.391(7) . ?
C10 C36 1.527(9) . ?
C11 C12 1.411(8) . ?
C12 C13 1.362(8) . ?
C12 C21 1.535(7) . ?
C13 O3 1.386(7) . ?
O3 C15 1.374(6) . ?
C15 C16 1.393(8) . ?
C15 C20 1.377(8) . ?
C16 C17 1.394(7) . ?
C16 N1 1.412(8) . ?
C17 C18 1.391(9) . ?
C18 C19 1.395(9) . ?
C18 C24 1.540(7) . ?
C19 C20 1.401(7) . ?
C20 C21 1.531(9) . ?
C21 C22 1.543(8) . ?
C21 C23 1.537(9) . ?
C24 C25 1.531(8) . ?
C24 C26 1.530(10) . ?
C24 C27 1.534(10) . ?
N1 C29 1.268(8) . ?
C29 C30 1.472(9) . ?
C30 C31 1.324(9) . ?
C30 N2 1.403(9) . ?
C31 C32 1.324(9) . ?
C32 C33 1.385(10) . ?
C33 C34 1.359(13) . ?
C34 N2 1.405(12) . ?
C36 C37 1.515(10) . ?
C36 C38 1.548(9) . ?
C36 C39 1.523(10) . ?
C40 C41 1.384(12) . ?
C41 C42 1.404(10) . ?
N5 C64 1.500(19) . ?
N5 C60 1.512(19) . ?
N5 C62 1.74(6) . ?
N5 C68 1.51(2) . ?
C64 C69 1.558(19) . ?
C60 C61 1.55(2) . ?
C62 C63 1.21(6) . ?
C67 C68 1.61(3) . ?
N6 C73 1.564(18) . ?
N6 C74 1.54(2) . ?
N6 C72 1.48(2) . ?
N6 C70 1.539(17) . ?
C73 C76 1.501(19) . ?
C74 C75 1.505(19) . ?
C72 C79 1.51(2) . ?
C70 C71 1.54(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C3 O1 W2 116.1(5) . . ?
O1 W2 O1 82.1(3) 2_556 . ?
O2 W2 O1 75.85(19) 2_556 2_556 ?
O2 W2 O1 87.78(18) . 2_556 ?
O2 W2 O1 75.85(19) . . ?
O2 W2 O1 87.78(18) 2_556 . ?
O2 W2 O2 158.4(2) 2_556 . ?
O4 W2 O1 89.7(3) . 2_556 ?
O4 W2 O1 89.7(3) 2_556 . ?
O4 W2 O1 163.0(2) . . ?
O4 W2 O1 163.0(2) 2_556 2_556 ?
O4 W2 O2 89.0(2) . . ?
O4 W2 O2 89.0(2) 2_556 2_556 ?
O4 W2 O2 104.7(2) . 2_556 ?
O4 W2 O2 104.7(2) 2_556 . ?
O4 W2 O4 101.8(4) 2_556 . ?
C4 O2 W2 118.5(4) . . ?
C4 C3 O1 114.3(6) . . ?
C42 C3 O1 126.1(7) . . ?
C42 C3 C4 119.5(6) . . ?
C3 C4 O2 115.1(6) . . ?
C5 C4 O2 123.9(7) . . ?
C5 C4 C3 121.0(7) . . ?
C6 C5 C4 121.6(7) . . ?
C40 C5 C4 118.1(7) . . ?
C40 C5 C6 120.1(6) . . ?
N3 C6 C5 113.2(6) . . ?
C8 N3 C6 121.8(6) . . ?
C9 C8 N3 126.0(5) . . ?
C13 C8 N3 117.7(6) . . ?
C13 C8 C9 116.3(6) . . ?
C10 C9 C8 122.4(5) . . ?
C11 C10 C9 118.4(6) . . ?
C36 C10 C9 119.3(5) . . ?
C36 C10 C11 122.3(6) . . ?
C12 C11 C10 121.4(6) . . ?
C13 C12 C11 117.5(5) . . ?
C21 C12 C11 120.9(5) . . ?
C21 C12 C13 121.6(5) . . ?
C12 C13 C8 123.9(6) . . ?
O3 C13 C8 112.0(5) . . ?
O3 C13 C12 124.1(5) . . ?
C15 O3 C13 117.2(4) . . ?
C16 C15 O3 114.1(5) . . ?
C20 C15 O3 123.7(5) . . ?
C20 C15 C16 122.2(5) . . ?
C17 C16 C15 119.3(5) . . ?
N1 C16 C15 116.4(5) . . ?
N1 C16 C17 124.2(6) . . ?
C18 C17 C16 120.6(6) . . ?
C19 C18 C17 117.9(5) . . ?
C24 C18 C17 121.6(5) . . ?
C24 C18 C19 120.5(5) . . ?
C20 C19 C18 123.0(6) . . ?
C19 C20 C15 116.9(5) . . ?
C21 C20 C15 121.6(5) . . ?
C21 C20 C19 121.3(5) . . ?
C20 C21 C12 109.5(5) . . ?
C22 C21 C12 109.6(5) . . ?
C22 C21 C20 109.7(5) . . ?
C23 C21 C12 109.0(4) . . ?
C23 C21 C20 109.1(5) . . ?
C23 C21 C22 109.8(5) . . ?
C25 C24 C18 109.0(5) . . ?
C26 C24 C18 111.6(5) . . ?
C26 C24 C25 108.6(5) . . ?
C27 C24 C18 109.2(5) . . ?
C27 C24 C25 109.9(5) . . ?
C27 C24 C26 108.6(6) . . ?
C29 N1 C16 119.4(5) . . ?
C30 C29 N1 122.5(6) . . ?
C31 C30 C29 115.4(5) . . ?
N2 C30 C29 121.3(7) . . ?
N2 C30 C31 123.2(6) . . ?
C32 C31 C30 118.3(5) . . ?
C33 C32 C31 123.2(7) . . ?
C34 C33 C32 118.9(7) . . ?
N2 C34 C33 119.5(7) . . ?
C34 N2 C30 116.9(8) . . ?
C37 C36 C10 113.2(5) . . ?
C38 C36 C10 109.1(5) . . ?
C38 C36 C37 107.8(6) . . ?
C39 C36 C10 110.5(6) . . ?
C39 C36 C37 107.8(6) . . ?
C39 C36 C38 108.3(5) . . ?
C41 C40 C5 121.5(6) . . ?
C42 C41 C40 120.2(7) . . ?
C41 C42 C3 119.6(8) . . ?
C60 N5 C64 113.2(12) . . ?
C62 N5 C64 110(2) . . ?
C62 N5 C60 114(2) . . ?
C68 N5 C64 108.2(12) . . ?
C68 N5 C60 108.5(12) . . ?
C68 N5 C62 102(2) . . ?
C69 C64 N5 114.9(12) . . ?
C61 C60 N5 111.9(12) . . ?
C63 C62 N5 119(4) . . ?
C67 C68 N5 110.9(14) . . ?
C74 N6 C73 102.2(10) . . ?
C72 N6 C73 116.0(13) . . ?
C72 N6 C74 110.6(13) . . ?
C70 N6 C73 109.8(12) . . ?
C70 N6 C74 111.8(14) . . ?
C70 N6 C72 106.5(10) . . ?
C76 C73 N6 103.2(11) . . ?
C75 C74 N6 116.9(12) . . ?
C79 C72 N6 115.5(12) . . ?
C71 C70 N6 113.1(13) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_sg789final
_database_code_depnum_ccdc_archive 'CCDC 1842389'
_audit_update_record             
;
2018-06-18 deposited with the CCDC.
2018-06-19 downloaded from the CCDC.
;
_audit_creation_date             2018-06-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_chemical_formula_moiety         'C36 H40 Mo N3 O6, 2(C H2 Cl2), C8 H20 N'
_chemical_formula_sum            'C46 H64 Cl4 Mo N4 O6'
_chemical_formula_weight         1006.79
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Cl 0.14873 0.16029 11.46040 7.19640 6.25560 1.64550 0.01040 1.16620 18.51940
47.77840 -9.55739974976
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Mo -1.68402 0.70339 3.70250 17.23560 12.88760 3.74290 0.27720 1.09580 11.00400
61.65840 4.38749980927
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y-1/2,z-1/2

_symmetry_Int_Tables_number      14
_cell_length_a                   16.1435(6)
_cell_length_b                   18.7693(7)
_cell_length_c                   15.6833(6)
_cell_angle_alpha                90
_cell_angle_beta                 90.121(2)
_cell_angle_gamma                90
_cell_volume                     4752.1(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100
_cell_measurement_reflns_used    10562
_cell_measurement_theta_min      1.26
_cell_measurement_theta_max      27.23
_exptl_absorpt_coefficient_mu    0.552
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.4071
_exptl_crystal_description       plate
_exptl_crystal_F_000             2100.2445
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_diffrn_reflns_av_R_equivalents  0.1133
_diffrn_reflns_av_unetI/netI     0.1269
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            87788
_diffrn_reflns_theta_full        27.2335
_diffrn_reflns_theta_max         27.23
_diffrn_reflns_theta_min         1.26
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.9937
_diffrn_measured_fraction_theta_max 0.9937
_diffrn_measurement_device_type  'Bruker Apex2'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              20
_reflns_limit_h_min              -20
_reflns_limit_k_max              24
_reflns_limit_k_min              0
_reflns_limit_l_max              20
_reflns_limit_l_min              0
_reflns_number_gt                6093
_reflns_number_total             10562
_reflns_threshold_expression     I>=2u(I)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_refine_diff_density_max         0.9982
_refine_diff_density_min         -1.4880
_refine_diff_density_rms         0.2184
_refine_ls_d_res_high            0.7766
_refine_ls_d_res_low             16.1435
_refine_ls_goodness_of_fit_ref   0.8886
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    95
_refine_ls_number_parameters     567
_refine_ls_number_reflns         10562
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0996
_refine_ls_R_factor_gt           0.0422
_refine_ls_restrained_S_all      0.8886
_refine_ls_shift/su_max          0.0021
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0317P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0765
_refine_ls_wR_factor_ref         0.0872
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 N2-H2
 0.84 with sigma of 0.01
3. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 1.7A with sigma of 0.04 and sigma
for terminal atoms of 0.08
5.a Ternary CH refined with riding coordinates:
 C3(H3)
5.b Secondary CH2 refined with riding coordinates:
 C1(H1a,H1b), C30(H30a,H30b), C39(H39a,H39b), C41(H41a,H41b), C43(H43a,H43b),
 C46(H46a,H46b), C47(H47a,H47b)
5.c Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C7(H7), C8(H8), C10(H10), C16(H16), C20(H20), C26(H26),
 C34(H34), C35(H35), C36(H36)
5.d Idealised Me refined as rotating group:
 C13(H13a,H13b,H13c), C14(H14a,H14b,H14c), C15(H15a,H15b,H15c), C23(H23a,H23b,
 H23c), C24(H24a,H24b,H24c), C25(H25a,H25b,H25c), C37(H37a,H37b,H37c), C38(H38a,
 H38b,H38c), C40(H40a,H40b,H40c), C44(H44a,H44b,H44c), C45(H45a,H45b,H45c),
 C48(H48a,H48b,H48c)
;
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_refinement_flags_posn
_atom_site_refinement_flags_adp
Mo1 Mo 0.489262(16) 0.091868(13) 0.258503(18) 0.01295(8) Uani 1.000000 . U
Cl1 Cl 0.21243(5) 0.00767(5) 0.24687(6) 0.0311(2) Uani 1.000000 . U
Cl2 Cl 0.21368(6) 0.07676(5) 0.08081(6) 0.0429(3) Uani 1.000000 . U
Cl3 Cl 0.73595(6) 0.85089(5) 0.61115(6) 0.0372(3) Uani 1.000000 . U
Cl4 Cl 0.69596(6) 0.71162(5) 0.54260(7) 0.0407(3) Uani 1.000000 . U
C1 C 0.2384(2) 0.08608(18) 0.1891(2) 0.0304(9) Uani 1.000000 . U
H1a H 0.2079(2) 0.12717(18) 0.2131(2) 0.0364(11) Uiso 1.000000 R .
H1b H 0.2984(2) 0.09568(18) 0.1952(2) 0.0364(11) Uiso 1.000000 R .
O2 O 0.41171(12) 0.03625(10) 0.22503(14) 0.0180(5) Uani 1.000000 . U
O3 O 0.58696(12) 0.03390(10) 0.24851(12) 0.0129(5) Uani 1.000000 . U
C3 C 0.63329(18) 0.02042(15) 0.17395(19) 0.0121(7) Uani 1.000000 . U
H3 H 0.64024(18) -0.03221(15) 0.16706(19) 0.0146(8) Uiso 1.000000 R .
C4 C 0.58929(18) 0.04990(15) 0.0962(2) 0.0122(7) Uani 1.000000 . U
C5 C 0.61367(19) 0.03486(15) 0.0137(2) 0.0159(7) Uani 1.000000 . U
H5 H 0.65848(19) 0.00326(15) 0.0032(2) 0.0191(9) Uiso 1.000000 R .
C6 C 0.57209(19) 0.06632(15) -0.0530(2) 0.0176(8) Uani 1.000000 . U
H6 H 0.58726(19) 0.05641(15) -0.1103(2) 0.0211(9) Uiso 1.000000 R .
C7 C 0.50724(19) 0.11305(16) -0.0351(2) 0.0193(8) Uani 1.000000 . U
H7 H 0.47803(19) 0.13621(16) -0.0798(2) 0.0232(9) Uiso 1.000000 R .
C8 C 0.48652(19) 0.12486(16) 0.0485(2) 0.0167(8) Uani 1.000000 . U
H8 H 0.44220(19) 0.15648(16) 0.0609(2) 0.0200(9) Uiso 1.000000 R .
N3 N 0.52672(14) 0.09327(13) 0.11363(15) 0.0134(6) Uani 1.000000 . U
N2 N 0.71307(15) 0.05317(13) 0.17576(18) 0.0136(6) Uani 1.000000 D U
H2 H 0.7139(18) 0.0967(6) 0.1679(19) 0.0163(7) Uiso 1.000000 DR .
C9 C 0.77820(18) 0.02992(15) 0.22671(19) 0.0114(7) Uani 1.000000 . U
C10 C 0.79253(18) -0.04117(15) 0.24789(19) 0.0131(7) Uani 1.000000 . U
H10 H 0.75296(18) -0.07618(15) 0.23186(19) 0.0157(8) Uiso 1.000000 R .
C11 C 0.86353(17) -0.06215(15) 0.29203(19) 0.0107(7) Uani 1.000000 . U
C12 C 0.87594(18) -0.14048(15) 0.3180(2) 0.0142(7) Uani 1.000000 . U
C13 C 0.8448(2) -0.19006(16) 0.2470(2) 0.0234(8) Uani 1.000000 . U
H13a H 0.7861(4) -0.1805(7) 0.2359(9) 0.0352(13) Uiso 1.000000 GR .
H13b H 0.8768(8) -0.1816(7) 0.1949(4) 0.0352(13) Uiso 1.000000 GR .
H13c H 0.8517(11) -0.23975(16) 0.2649(5) 0.0352(13) Uiso 1.000000 GR .
C14 C 0.96624(19) -0.15808(16) 0.3370(2) 0.0241(8) Uani 1.000000 . U
H14a H 1.0004(2) -0.1457(9) 0.2875(5) 0.0361(13) Uiso 1.000000 GR .
H14b H 0.9848(4) -0.1307(8) 0.3867(8) 0.0361(13) Uiso 1.000000 GR .
H14c H 0.9716(3) -0.2091(2) 0.3489(12) 0.0361(13) Uiso 1.000000 GR .
C15 C 0.8247(2) -0.15415(17) 0.3983(2) 0.0274(9) Uani 1.000000 . U
H15a H 0.8473(8) -0.1261(8) 0.4457(4) 0.0411(13) Uiso 1.000000 GR .
H15b H 0.7671(3) -0.1402(10) 0.3880(5) 0.0411(13) Uiso 1.000000 GR .
H15c H 0.8270(10) -0.2049(2) 0.4128(7) 0.0411(13) Uiso 1.000000 GR .
C16 C 0.92091(18) -0.00980(15) 0.31508(19) 0.0113(7) Uani 1.000000 . U
H16 H 0.97031(18) -0.02334(15) 0.34384(19) 0.0135(8) Uiso 1.000000 R .
C17 C 0.90701(18) 0.06239(15) 0.29657(19) 0.0110(7) Uani 1.000000 . U
C18 C 0.96996(18) 0.12090(15) 0.3135(2) 0.0128(7) Uani 1.000000 . U
C19 C 0.92241(18) 0.19019(15) 0.33213(19) 0.0119(7) Uani 1.000000 . U
C20 C 0.95194(18) 0.24466(15) 0.38432(19) 0.0134(7) Uani 1.000000 . U
H20 H 1.00336(18) 0.23856(15) 0.41297(19) 0.0161(9) Uiso 1.000000 R .
C21 C 0.90830(18) 0.30743(15) 0.39552(19) 0.0128(7) Uani 1.000000 . U
C22 C 0.94265(18) 0.36920(15) 0.4492(2) 0.0136(7) Uani 1.000000 . U
C23 C 0.9632(2) 0.43202(16) 0.3911(2) 0.0221(8) Uani 1.000000 . U
H23a H 0.9836(11) 0.4719(4) 0.4256(2) 0.0331(12) Uiso 1.000000 GR .
H23b H 1.0059(9) 0.4178(3) 0.3502(8) 0.0331(12) Uiso 1.000000 GR .
H23c H 0.9132(3) 0.4467(7) 0.3602(9) 0.0331(12) Uiso 1.000000 GR .
C24 C 1.02169(19) 0.34852(17) 0.4972(2) 0.0227(8) Uani 1.000000 . U
H24a H 1.0654(4) 0.3370(9) 0.4562(2) 0.0341(12) Uiso 1.000000 GR .
H24b H 1.0396(6) 0.3884(4) 0.5330(9) 0.0341(12) Uiso 1.000000 GR .
H24c H 1.0107(4) 0.3069(6) 0.5332(9) 0.0341(12) Uiso 1.000000 GR .
C25 C 0.87768(19) 0.39243(17) 0.5153(2) 0.0231(8) Uani 1.000000 . U
H25a H 0.8655(9) 0.3525(3) 0.5535(8) 0.0346(12) Uiso 1.000000 GR .
H25b H 0.8994(5) 0.4325(7) 0.5487(8) 0.0346(12) Uiso 1.000000 GR .
H25c H 0.8269(4) 0.4071(9) 0.4859(2) 0.0346(12) Uiso 1.000000 GR .
C26 C 0.83191(18) 0.31495(15) 0.35472(19) 0.0130(7) Uani 1.000000 . U
H26 H 0.80161(18) 0.35788(15) 0.36224(19) 0.0155(8) Uiso 1.000000 R .
C27 C 0.79857(18) 0.26150(15) 0.30324(19) 0.0106(7) Uani 1.000000 . U
C28 C 0.84773(18) 0.20076(15) 0.29141(19) 0.0111(7) Uani 1.000000 . U
O6 O 0.81453(12) 0.14993(10) 0.23645(12) 0.0119(5) Uani 1.000000 . U
C29 C 0.83549(18) 0.07940(14) 0.25471(18) 0.0105(7) Uani 1.000000 . U
N1 N 0.72248(16) 0.26601(13) 0.26301(17) 0.0116(6) Uani 1.000000 . U
H1 H 0.7027(18) 0.2281(15) 0.2507(19) 0.0139(7) Uiso 1.000000 R .
C30 C 0.66160(18) 0.31727(15) 0.2937(2) 0.0141(7) Uani 1.000000 . U
H30a H 0.65565(18) 0.31169(15) 0.3561(2) 0.0169(9) Uiso 1.000000 R .
H30b H 0.68235(18) 0.36603(15) 0.2826(2) 0.0169(9) Uiso 1.000000 R .
C31 C 0.57792(18) 0.30909(15) 0.25268(19) 0.0111(7) Uani 1.000000 . U
C32 C 0.53830(19) 0.24318(15) 0.24546(19) 0.0124(7) Uani 1.000000 . U
O5 O 0.57386(12) 0.17994(10) 0.26211(13) 0.0117(5) Uani 1.000000 . U
C33 C 0.45495(18) 0.24032(15) 0.2193(2) 0.0137(7) Uani 1.000000 . U
O4 O 0.42018(12) 0.17381(10) 0.22126(13) 0.0149(5) Uani 1.000000 . U
C34 C 0.41201(19) 0.30018(16) 0.1954(2) 0.0165(7) Uani 1.000000 . U
H34 H 0.35631(19) 0.29689(16) 0.1762(2) 0.0198(9) Uiso 1.000000 R .
C35 C 0.45180(19) 0.36579(15) 0.2001(2) 0.0157(7) Uani 1.000000 . U
H35 H 0.42346(19) 0.40794(15) 0.1835(2) 0.0189(9) Uiso 1.000000 R .
C36 C 0.53229(18) 0.36953(16) 0.22874(19) 0.0155(7) Uani 1.000000 . U
H36 H 0.55806(18) 0.41493(16) 0.23249(19) 0.0186(9) Uiso 1.000000 R .
C37 C 1.03040(18) 0.10216(15) 0.3852(2) 0.0194(8) Uani 1.000000 . U
H37a H 0.9996(2) 0.0949(9) 0.4383(3) 0.0291(12) Uiso 1.000000 GR .
H37b H 1.0603(8) 0.0584(5) 0.3705(5) 0.0291(12) Uiso 1.000000 GR .
H37c H 1.0701(7) 0.1412(4) 0.3928(8) 0.0291(12) Uiso 1.000000 GR .
C38 C 1.01893(19) 0.13142(16) 0.2300(2) 0.0202(8) Uani 1.000000 . U
H38a H 1.0463(9) 0.0867(3) 0.2145(6) 0.0303(12) Uiso 1.000000 GR .
H38b H 0.9808(2) 0.1456(9) 0.1843(3) 0.0303(12) Uiso 1.000000 GR .
H38c H 1.0607(8) 0.1687(7) 0.2382(4) 0.0303(12) Uiso 1.000000 GR .
O1 O 0.48175(12) 0.09083(11) 0.36725(13) 0.0176(5) Uani 1.000000 . U
C39 C 0.6569(2) 0.79004(19) 0.5874(3) 0.0449(12) Uani 1.000000 . U
H39a H 0.6265(2) 0.77831(19) 0.6403(3) 0.0539(14) Uiso 1.000000 R .
H39b H 0.6173(2) 0.81223(19) 0.5471(3) 0.0539(14) Uiso 1.000000 R .
C40 C 0.83201(19) 0.47101(17) 0.0209(2) 0.0221(8) Uani 1.000000 . U
H40a H 0.7997(3) 0.5096(6) 0.0466(10) 0.0332(12) Uiso 1.000000 GR .
H40b H 0.8561(9) 0.4414(3) 0.0660(7) 0.0332(12) Uiso 1.000000 GR .
H40c H 0.8765(7) 0.4913(8) -0.0139(3) 0.0332(12) Uiso 1.000000 GR .
C41 C 0.77606(18) 0.42584(16) -0.0348(2) 0.0173(8) Uani 1.000000 . U
H41a H 0.75552(18) 0.45554(16) -0.0825(2) 0.0208(9) Uiso 1.000000 R .
H41b H 0.80929(18) 0.38668(16) -0.0595(2) 0.0208(9) Uiso 1.000000 R .
N4 N 0.70285(15) 0.39410(12) 0.01068(16) 0.0147(6) Uani 1.000000 . U
C43 C 0.73039(19) 0.34903(16) 0.0853(2) 0.0173(8) Uani 1.000000 . U
H43a H 0.75765(19) 0.38031(16) 0.1277(2) 0.0208(9) Uiso 1.000000 R .
H43b H 0.68072(19) 0.32827(16) 0.1126(2) 0.0208(9) Uiso 1.000000 R .
C44 C 0.7891(2) 0.28937(17) 0.0628(2) 0.0276(9) Uani 1.000000 . U
H44a H 0.7632(5) 0.2583(6) 0.0201(10) 0.0414(13) Uiso 1.000000 GR .
H44b H 0.8403(5) 0.30941(18) 0.0395(12) 0.0414(13) Uiso 1.000000 GR .
H44c H 0.8019(10) 0.2616(7) 0.1141(3) 0.0414(13) Uiso 1.000000 GR .
C45 C 0.5878(2) 0.30364(17) -0.0185(2) 0.0267(9) Uani 1.000000 . U
H45a H 0.6110(2) 0.2677(7) 0.0200(10) 0.0400(13) Uiso 1.000000 GR .
H45b H 0.5492(7) 0.3340(2) 0.0130(11) 0.0400(13) Uiso 1.000000 GR .
H45c H 0.5584(8) 0.2799(8) -0.0653(2) 0.0400(13) Uiso 1.000000 GR .
C46 C 0.6569(2) 0.34866(16) -0.0543(2) 0.0174(8) Uani 1.000000 . U
H46a H 0.6335(2) 0.38045(16) -0.0986(2) 0.0208(9) Uiso 1.000000 R .
H46b H 0.6973(2) 0.31684(16) -0.0826(2) 0.0208(9) Uiso 1.000000 R .
C47 C 0.64610(19) 0.45230(16) 0.0451(2) 0.0164(7) Uani 1.000000 . U
H47a H 0.59545(19) 0.42955(16) 0.0679(2) 0.0197(9) Uiso 1.000000 R .
H47b H 0.67449(19) 0.47612(16) 0.0933(2) 0.0197(9) Uiso 1.000000 R .
C48 C 0.6205(2) 0.50860(16) -0.0189(2) 0.0205(8) Uani 1.000000 . U
H48a H 0.6695(3) 0.5353(7) -0.0372(9) 0.0307(12) Uiso 1.000000 GR .
H48b H 0.5947(10) 0.48567(17) -0.0684(5) 0.0307(12) Uiso 1.000000 GR .
H48c H 0.5808(9) 0.5412(6) 0.0076(4) 0.0307(12) Uiso 1.000000 GR .


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
Mo1 O2 1.7117(19) . ?
Mo1 O3 1.9228(19) . ?
Mo1 N3 2.353(2) . ?
Mo1 O5 2.1449(18) . ?
Mo1 O4 1.9869(19) . ?
Mo1 O1 1.710(2) . ?
Cl1 C1 1.779(3) . ?
Cl2 C1 1.753(3) . ?
Cl3 C39 1.752(4) . ?
Cl4 C39 1.749(4) . ?
C1 H1a 0.9900 . ?
C1 H1b 0.9900 . ?
O3 C3 1.412(3) . ?
C3 H3 1.0000 . ?
C3 C4 1.515(4) . ?
C3 N2 1.427(4) . ?
C4 C5 1.382(4) . ?
C4 N3 1.326(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.375(4) . ?
C6 H6 0.9500 . ?
C6 C7 1.395(4) . ?
C7 H7 0.9500 . ?
C7 C8 1.371(4) . ?
C8 H8 0.9500 . ?
C8 N3 1.346(4) . ?
N2 H2 0.826(9) . ?
N2 C9 1.390(4) . ?
C9 C10 1.394(4) . ?
C9 C29 1.382(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.395(4) . ?
C11 C12 1.538(4) . ?
C11 C16 1.397(4) . ?
C12 C13 1.535(4) . ?
C12 C14 1.523(4) . ?
C12 C15 1.531(4) . ?
C13 H13a 0.9800 . ?
C13 H13b 0.9800 . ?
C13 H13c 0.9800 . ?
C14 H14a 0.9800 . ?
C14 H14b 0.9800 . ?
C14 H14c 0.9800 . ?
C15 H15a 0.9800 . ?
C15 H15b 0.9800 . ?
C15 H15c 0.9800 . ?
C16 H16 0.9500 . ?
C16 C17 1.404(4) . ?
C17 C18 1.519(4) . ?
C17 C29 1.365(4) . ?
C18 C19 1.538(4) . ?
C18 C37 1.528(4) . ?
C18 C38 1.544(4) . ?
C19 C20 1.393(4) . ?
C19 C28 1.377(4) . ?
C20 H20 0.9500 . ?
C20 C21 1.384(4) . ?
C21 C22 1.536(4) . ?
C21 C26 1.395(4) . ?
C22 C23 1.527(4) . ?
C22 C24 1.530(4) . ?
C22 C25 1.539(4) . ?
C23 H23a 0.9800 . ?
C23 H23b 0.9800 . ?
C23 H23c 0.9800 . ?
C24 H24a 0.9800 . ?
C24 H24b 0.9800 . ?
C24 H24c 0.9800 . ?
C25 H25a 0.9800 . ?
C25 H25b 0.9800 . ?
C25 H25c 0.9800 . ?
C26 H26 0.9500 . ?
C26 C27 1.395(4) . ?
C27 C28 1.402(4) . ?
C27 N1 1.382(4) . ?
C28 O6 1.392(3) . ?
O6 C29 1.396(3) . ?
N1 H1 0.80(3) . ?
N1 C30 1.458(4) . ?
C30 H30a 0.9900 . ?
C30 H30b 0.9900 . ?
C30 C31 1.503(4) . ?
C31 C32 1.397(4) . ?
C31 C36 1.403(4) . ?
C32 O5 1.344(3) . ?
C32 C33 1.407(4) . ?
C33 O4 1.369(3) . ?
C33 C34 1.372(4) . ?
C34 H34 0.9500 . ?
C34 C35 1.391(4) . ?
C35 H35 0.9500 . ?
C35 C36 1.376(4) . ?
C36 H36 0.9500 . ?
C37 H37a 0.9800 . ?
C37 H37b 0.9800 . ?
C37 H37c 0.9800 . ?
C38 H38a 0.9800 . ?
C38 H38b 0.9800 . ?
C38 H38c 0.9800 . ?
C39 H39a 0.9900 . ?
C39 H39b 0.9900 . ?
C40 H40a 0.9800 . ?
C40 H40b 0.9800 . ?
C40 H40c 0.9800 . ?
C40 C41 1.515(4) . ?
C41 H41a 0.9900 . ?
C41 H41b 0.9900 . ?
C41 N4 1.504(4) . ?
N4 C43 1.510(4) . ?
N4 C46 1.521(4) . ?
N4 C47 1.525(4) . ?
C43 H43a 0.9900 . ?
C43 H43b 0.9900 . ?
C43 C44 1.509(4) . ?
C44 H44a 0.9800 . ?
C44 H44b 0.9800 . ?
C44 H44c 0.9800 . ?
C45 H45a 0.9800 . ?
C45 H45b 0.9800 . ?
C45 H45c 0.9800 . ?
C45 C46 1.509(4) . ?
C46 H46a 0.9900 . ?
C46 H46b 0.9900 . ?
C47 H47a 0.9900 . ?
C47 H47b 0.9900 . ?
C47 C48 1.513(4) . ?
C48 H48a 0.9800 . ?
C48 H48b 0.9800 . ?
C48 H48c 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
O3 Mo1 O2 103.27(9) . . ?
N3 Mo1 O2 84.26(9) . . ?
N3 Mo1 O3 73.44(8) . . ?
O5 Mo1 O2 160.62(9) . . ?
O5 Mo1 O3 85.18(7) . . ?
O5 Mo1 N3 81.48(8) . . ?
O4 Mo1 O2 88.40(9) . . ?
O4 Mo1 O3 150.94(8) . . ?
O4 Mo1 N3 81.53(8) . . ?
O4 Mo1 O5 76.59(7) . . ?
O1 Mo1 O2 104.21(10) . . ?
O1 Mo1 O3 97.75(9) . . ?
O1 Mo1 N3 169.17(9) . . ?
O1 Mo1 O5 91.66(9) . . ?
O1 Mo1 O4 105.13(9) . . ?
Cl2 C1 Cl1 110.95(19) . . ?
H1a C1 Cl1 109.45(12) . . ?
H1a C1 Cl2 109.45(12) . . ?
H1b C1 Cl1 109.45(11) . . ?
H1b C1 Cl2 109.45(12) . . ?
H1b C1 H1a 108.0 . . ?
C3 O3 Mo1 127.22(17) . . ?
H3 C3 O3 109.04(14) . . ?
C4 C3 O3 110.7(2) . . ?
C4 C3 H3 109.04(15) . . ?
N2 C3 O3 112.7(2) . . ?
N2 C3 H3 109.04(15) . . ?
N2 C3 C4 106.3(2) . . ?
C5 C4 C3 123.0(3) . . ?
N3 C4 C3 114.4(3) . . ?
N3 C4 C5 122.5(3) . . ?
H5 C5 C4 120.50(18) . . ?
C6 C5 C4 119.0(3) . . ?
C6 C5 H5 120.50(19) . . ?
H6 C6 C5 120.59(19) . . ?
C7 C6 C5 118.8(3) . . ?
C7 C6 H6 120.59(19) . . ?
H7 C7 C6 120.69(19) . . ?
C8 C7 C6 118.6(3) . . ?
C8 C7 H7 120.69(19) . . ?
H8 C8 C7 118.81(19) . . ?
N3 C8 C7 122.4(3) . . ?
N3 C8 H8 118.81(17) . . ?
C4 N3 Mo1 113.0(2) . . ?
C8 N3 Mo1 127.8(2) . . ?
C8 N3 C4 118.7(3) . . ?
H2 N2 C3 116(2) . . ?
C9 N2 C3 123.9(2) . . ?
C9 N2 H2 113(2) . . ?
C10 C9 N2 124.2(3) . . ?
C29 C9 N2 118.5(3) . . ?
C29 C9 C10 117.2(3) . . ?
H10 C10 C9 119.19(17) . . ?
C11 C10 C9 121.6(3) . . ?
C11 C10 H10 119.19(17) . . ?
C12 C11 C10 120.5(3) . . ?
C16 C11 C10 118.3(3) . . ?
C16 C11 C12 121.2(3) . . ?
C13 C12 C11 110.2(2) . . ?
C14 C12 C11 112.5(2) . . ?
C14 C12 C13 108.8(3) . . ?
C15 C12 C11 107.9(2) . . ?
C15 C12 C13 108.6(3) . . ?
C15 C12 C14 108.7(3) . . ?
H13a C13 C12 109.5 . . ?
H13b C13 C12 109.5 . . ?
H13b C13 H13a 109.5 . . ?
H13c C13 C12 109.5 . . ?
H13c C13 H13a 109.5 . . ?
H13c C13 H13b 109.5 . . ?
H14a C14 C12 109.5 . . ?
H14b C14 C12 109.5 . . ?
H14b C14 H14a 109.5 . . ?
H14c C14 C12 109.5 . . ?
H14c C14 H14a 109.5 . . ?
H14c C14 H14b 109.5 . . ?
H15a C15 C12 109.5 . . ?
H15b C15 C12 109.5 . . ?
H15b C15 H15a 109.5 . . ?
H15c C15 C12 109.5 . . ?
H15c C15 H15a 109.5 . . ?
H15c C15 H15b 109.5 . . ?
H16 C16 C11 119.34(17) . . ?
C17 C16 C11 121.3(3) . . ?
C17 C16 H16 119.34(17) . . ?
C18 C17 C16 123.7(3) . . ?
C29 C17 C16 117.4(3) . . ?
C29 C17 C18 118.7(3) . . ?
C19 C18 C17 108.1(2) . . ?
C37 C18 C17 112.9(2) . . ?
C37 C18 C19 111.9(2) . . ?
C38 C18 C17 106.7(2) . . ?
C38 C18 C19 108.0(2) . . ?
C38 C18 C37 109.0(2) . . ?
C20 C19 C18 124.2(3) . . ?
C28 C19 C18 118.1(3) . . ?
C28 C19 C20 117.7(3) . . ?
H20 C20 C19 119.15(18) . . ?
C21 C20 C19 121.7(3) . . ?
C21 C20 H20 119.15(18) . . ?
C22 C21 C20 121.9(3) . . ?
C26 C21 C20 118.5(3) . . ?
C26 C21 C22 119.5(3) . . ?
C23 C22 C21 109.5(2) . . ?
C24 C22 C21 112.2(2) . . ?
C24 C22 C23 107.9(2) . . ?
C25 C22 C21 109.7(2) . . ?
C25 C22 C23 109.4(2) . . ?
C25 C22 C24 108.0(3) . . ?
H23a C23 C22 109.5 . . ?
H23b C23 C22 109.5 . . ?
H23b C23 H23a 109.5 . . ?
H23c C23 C22 109.5 . . ?
H23c C23 H23a 109.5 . . ?
H23c C23 H23b 109.5 . . ?
H24a C24 C22 109.5 . . ?
H24b C24 C22 109.5 . . ?
H24b C24 H24a 109.5 . . ?
H24c C24 C22 109.5 . . ?
H24c C24 H24a 109.5 . . ?
H24c C24 H24b 109.5 . . ?
H25a C25 C22 109.5 . . ?
H25b C25 C22 109.5 . . ?
H25b C25 H25a 109.5 . . ?
H25c C25 C22 109.5 . . ?
H25c C25 H25a 109.5 . . ?
H25c C25 H25b 109.5 . . ?
H26 C26 C21 118.92(17) . . ?
C27 C26 C21 122.2(3) . . ?
C27 C26 H26 118.92(18) . . ?
C28 C27 C26 116.3(3) . . ?
N1 C27 C26 124.2(3) . . ?
N1 C27 C28 119.5(3) . . ?
C27 C28 C19 123.4(3) . . ?
O6 C28 C19 121.6(3) . . ?
O6 C28 C27 115.0(3) . . ?
C29 O6 C28 115.5(2) . . ?
C17 C29 C9 124.1(3) . . ?
O6 C29 C9 114.2(3) . . ?
O6 C29 C17 121.7(2) . . ?
H1 N1 C27 114(2) . . ?
C30 N1 C27 119.3(2) . . ?
C30 N1 H1 113(2) . . ?
H30a C30 N1 108.89(16) . . ?
H30b C30 N1 108.89(15) . . ?
H30b C30 H30a 107.7 . . ?
C31 C30 N1 113.4(2) . . ?
C31 C30 H30a 108.89(16) . . ?
C31 C30 H30b 108.89(15) . . ?
C32 C31 C30 122.4(3) . . ?
C36 C31 C30 120.2(3) . . ?
C36 C31 C32 117.0(3) . . ?
O5 C32 C31 124.8(3) . . ?
C33 C32 C31 119.7(3) . . ?
C33 C32 O5 115.5(3) . . ?
C32 O5 Mo1 113.82(17) . . ?
O4 C33 C32 114.9(3) . . ?
C34 C33 C32 122.0(3) . . ?
C34 C33 O4 123.1(3) . . ?
C33 O4 Mo1 118.84(18) . . ?
H34 C34 C33 120.73(18) . . ?
C35 C34 C33 118.5(3) . . ?
C35 C34 H34 120.73(18) . . ?
H35 C35 C34 120.07(18) . . ?
C36 C35 C34 119.9(3) . . ?
C36 C35 H35 120.07(17) . . ?
C35 C36 C31 122.8(3) . . ?
H36 C36 C31 118.62(17) . . ?
H36 C36 C35 118.62(17) . . ?
H37a C37 C18 109.5 . . ?
H37b C37 C18 109.5 . . ?
H37b C37 H37a 109.5 . . ?
H37c C37 C18 109.5 . . ?
H37c C37 H37a 109.5 . . ?
H37c C37 H37b 109.5 . . ?
H38a C38 C18 109.5 . . ?
H38b C38 C18 109.5 . . ?
H38b C38 H38a 109.5 . . ?
H38c C38 C18 109.5 . . ?
H38c C38 H38a 109.5 . . ?
H38c C38 H38b 109.5 . . ?
Cl4 C39 Cl3 111.8(2) . . ?
H39a C39 Cl3 109.26(14) . . ?
H39a C39 Cl4 109.26(14) . . ?
H39b C39 Cl3 109.26(15) . . ?
H39b C39 Cl4 109.26(15) . . ?
H39b C39 H39a 107.9 . . ?
H40b C40 H40a 109.5 . . ?
H40c C40 H40a 109.5 . . ?
H40c C40 H40b 109.5 . . ?
C41 C40 H40a 109.5 . . ?
C41 C40 H40b 109.5 . . ?
C41 C40 H40c 109.5 . . ?
H41a C41 C40 108.60(17) . . ?
H41b C41 C40 108.60(17) . . ?
H41b C41 H41a 107.6 . . ?
N4 C41 C40 114.6(2) . . ?
N4 C41 H41a 108.60(15) . . ?
N4 C41 H41b 108.60(14) . . ?
C43 N4 C41 111.0(2) . . ?
C46 N4 C41 106.7(2) . . ?
C46 N4 C43 110.3(2) . . ?
C47 N4 C41 110.9(2) . . ?
C47 N4 C43 107.7(2) . . ?
C47 N4 C46 110.3(2) . . ?
H43a C43 N4 108.58(15) . . ?
H43b C43 N4 108.58(15) . . ?
H43b C43 H43a 107.6 . . ?
C44 C43 N4 114.7(2) . . ?
C44 C43 H43a 108.58(18) . . ?
C44 C43 H43b 108.58(18) . . ?
H44a C44 C43 109.5 . . ?
H44b C44 C43 109.5 . . ?
H44b C44 H44a 109.5 . . ?
H44c C44 C43 109.5 . . ?
H44c C44 H44a 109.5 . . ?
H44c C44 H44b 109.5 . . ?
H45b C45 H45a 109.5 . . ?
H45c C45 H45a 109.5 . . ?
H45c C45 H45b 109.5 . . ?
C46 C45 H45a 109.5 . . ?
C46 C45 H45b 109.5 . . ?
C46 C45 H45c 109.5 . . ?
C45 C46 N4 115.1(3) . . ?
H46a C46 N4 108.49(15) . . ?
H46a C46 C45 108.49(18) . . ?
H46b C46 N4 108.49(15) . . ?
H46b C46 C45 108.49(17) . . ?
H46b C46 H46a 107.5 . . ?
H47a C47 N4 108.42(15) . . ?
H47b C47 N4 108.42(15) . . ?
H47b C47 H47a 107.5 . . ?
C48 C47 N4 115.4(2) . . ?
C48 C47 H47a 108.42(17) . . ?
C48 C47 H47b 108.42(17) . . ?
H48a C48 C47 109.5 . . ?
H48b C48 C47 109.5 . . ?
H48b C48 H48a 109.5 . . ?
H48c C48 C47 109.5 . . ?
H48c C48 H48a 109.5 . . ?
H48c C48 H48b 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'

loop_
_restr_distance_atom_site_label_1
_restr_distance_atom_site_label_2
_restr_distance_site_symmetry_2
_restr_distance_target
_restr_distance_target_weight_param
_restr_distance_diff
N2 H2 1 0.8400 0.0100 0.0141

