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

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

data_mozn2_10k_fond
_database_code_depnum_ccdc_archive 'CCDC 1009240'
_audit_update_record             
;
2014-06-26 deposited with the CCDC.
2015-03-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C20 H36 Mo N16 Zn2), O2, 9(O)'
_chemical_formula_sum            'C40 H72 Mo2 N32 O11 Zn4'
_chemical_formula_weight         1630.66

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'
Mo Mo -1.6832 0.6857 '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'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P c a 21'
_symmetry_space_group_name_Hall  'P 2c -2ac'

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

_cell_length_a                   14.7778(3)
_cell_length_b                   14.8566(3)
_cell_length_c                   31.0576(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     6818.6(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    10(5)
_cell_measurement_reflns_used    86033
_cell_measurement_theta_min      2.96
_cell_measurement_theta_max      31.51

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.434
_exptl_crystal_size_mid          0.358
_exptl_crystal_size_min          0.282
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.588
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3312
_exptl_absorpt_coefficient_mu    1.814
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.606
_exptl_absorpt_correction_T_max  0.724
_exptl_absorpt_process_details   
;
Absorption correction were performed using CRYSALIS Oxford Diffraction (2004)
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      10(5)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            86033
_diffrn_reflns_av_R_equivalents  0.0453
_diffrn_reflns_av_sigmaI/netI    0.0432
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_theta_min         2.96
_diffrn_reflns_theta_max         31.51
_reflns_number_total             21669
_reflns_number_gt                20541
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       'CRYSALIS Oxford Diffraction (2004)'
_computing_cell_refinement       'CRYSALIS Oxford Diffraction (2004)'
_computing_data_reduction        'CRYSALIS Oxford Diffraction (2004)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0527P)²+13.5705P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.004(6)
_refine_ls_number_reflns         21669
_refine_ls_number_parameters     747
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0415
_refine_ls_R_factor_gt           0.0381
_refine_ls_wR_factor_ref         0.0947
_refine_ls_wR_factor_gt          0.0917
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_restrained_S_all      1.049
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 0.783365(16) 0.263757(16) 0.552376(8) 0.00490(5) Uani 1 1 d . . .
C1 C 0.8905(2) 0.3388(2) 0.52282(12) 0.0136(6) Uani 1 1 d . . .
C2 C 0.8165(2) 0.3591(2) 0.60133(12) 0.0137(6) Uani 1 1 d . . .
C3 C 0.9091(2) 0.2148(2) 0.57803(11) 0.0098(6) Uani 1 1 d . . .
C4 C 0.6400(2) 0.2361(2) 0.55043(11) 0.0092(5) Uani 1 1 d . . .
C5 C 0.7469(2) 0.2079(3) 0.61390(12) 0.0142(7) Uani 1 1 d . . .
C6 C 0.7169(2) 0.3881(2) 0.53764(11) 0.0103(6) Uani 1 1 d . . .
C7 C 0.7697(3) 0.2508(2) 0.48326(12) 0.0141(6) Uani 1 1 d . . .
C8 C 0.7839(2) 0.1215(2) 0.53799(11) 0.0108(6) Uani 1 1 d . . .
N1 N 0.9464(2) 0.3804(2) 0.50689(11) 0.0175(6) Uani 1 1 d . . .
N2 N 0.8396(3) 0.4080(2) 0.62807(11) 0.0222(7) Uani 1 1 d . . .
N3 N 0.9771(2) 0.1936(2) 0.59389(10) 0.0153(6) Uani 1 1 d . . .
N4 N 0.56292(19) 0.22297(19) 0.55031(10) 0.0120(5) Uani 1 1 d . . .
N5 N 0.7287(2) 0.1801(3) 0.64746(12) 0.0298(9) Uani 1 1 d . . .
N6 N 0.6803(2) 0.45597(19) 0.53063(11) 0.0163(6) Uani 1 1 d . . .
N7 N 0.7671(3) 0.2453(2) 0.44599(11) 0.0236(7) Uani 1 1 d . . .
N8 N 0.7823(2) 0.0454(2) 0.53028(11) 0.0154(6) Uani 1 1 d . . .
Zn1 Zn 1.00847(2) 0.45501(2) 0.459329(13) 0.00745(7) Uani 1 1 d . . .
N101 N 0.9307(2) 0.3996(2) 0.41023(11) 0.0166(6) Uani 1 1 d . . .
H10A H 0.9579 0.3498 0.4000 0.020 Uiso 1 1 calc R . .
H10B H 0.8760 0.3838 0.4205 0.020 Uiso 1 1 calc R . .
N102 N 0.99132(19) 0.57954(18) 0.48771(9) 0.0105(5) Uani 1 1 d . . .
H10C H 0.9318 0.5914 0.4899 0.013 Uiso 1 1 calc R . .
H10D H 1.0145 0.5782 0.5145 0.013 Uiso 1 1 calc R . .
N103 N 1.13917(18) 0.41189(17) 0.45876(10) 0.0096(5) Uani 1 1 d . . .
H10E H 1.1698 0.4372 0.4807 0.011 Uiso 1 1 calc R . .
H10F H 1.1409 0.3517 0.4621 0.011 Uiso 1 1 calc R . .
N104 N 1.0557(2) 0.54244(19) 0.40499(10) 0.0135(5) Uani 1 1 d . . .
C103 C 1.0354(2) 0.6520(2) 0.46300(11) 0.0125(6) Uani 1 1 d . . .
H10G H 1.0991 0.6548 0.4705 0.015 Uiso 1 1 calc R . .
H10H H 1.0080 0.7093 0.4703 0.015 Uiso 1 1 calc R . .
C105 C 1.1816(2) 0.4371(2) 0.41736(11) 0.0127(6) Uani 1 1 d . . .
H10I H 1.1621 0.3957 0.3950 0.015 Uiso 1 1 calc R . .
H10J H 1.2469 0.4328 0.4199 0.015 Uiso 1 1 calc R . .
C106 C 1.1554(3) 0.5323(2) 0.40508(13) 0.0168(7) Uani 1 1 d . . .
H10K H 1.1817 0.5744 0.4254 0.020 Uiso 1 1 calc R . .
H10L H 1.1790 0.5462 0.3767 0.020 Uiso 1 1 calc R . .
C102 C 1.0124(3) 0.5069(3) 0.36504(12) 0.0192(7) Uani 1 1 d . . .
H10M H 1.0511 0.4614 0.3523 0.023 Uiso 1 1 calc R . .
H10N H 1.0053 0.5554 0.3444 0.023 Uiso 1 1 calc R . .
C104 C 1.0255(3) 0.6349(2) 0.41483(11) 0.0160(7) Uani 1 1 d . . .
H10O H 0.9628 0.6424 0.4063 0.019 Uiso 1 1 calc R . .
H10P H 1.0618 0.6778 0.3989 0.019 Uiso 1 1 calc R . .
C101 C 0.9199(3) 0.4661(3) 0.37525(12) 0.0201(8) Uani 1 1 d . . .
H10Q H 0.8782 0.5130 0.3841 0.024 Uiso 1 1 calc R . .
H10R H 0.8955 0.4370 0.3498 0.024 Uiso 1 1 calc R . .
Zn2 Zn 0.94578(3) 0.44768(2) 0.666078(13) 0.01206(8) Uani 1 1 d . . .
N22 N 0.9984(3) 0.3211(3) 0.67783(13) 0.0291(8) Uani 1 1 d U . .
H22A H 0.9675 0.2946 0.6993 0.035 Uiso 1 1 calc R . .
H22B H 0.9929 0.2867 0.6541 0.035 Uiso 1 1 calc R . .
N21 N 1.0126(2) 0.5257(3) 0.62128(10) 0.0213(7) Uani 1 1 d . . .
H21A H 1.0452 0.4902 0.6037 0.026 Uiso 1 1 calc R . .
H21B H 0.9721 0.5560 0.6052 0.026 Uiso 1 1 calc R . .
N23 N 0.8760(2) 0.5007(2) 0.71738(9) 0.0121(5) Uani 1 1 d . . .
H23A H 0.8541 0.5553 0.7103 0.015 Uiso 1 1 calc R . .
H23B H 0.8289 0.4648 0.7239 0.015 Uiso 1 1 calc R . .
N24 N 1.0657(2) 0.4894(2) 0.70628(9) 0.0118(5) Uani 1 1 d . . .
C26 C 1.0279(2) 0.5448(2) 0.74086(11) 0.0123(6) Uani 1 1 d . . .
H26A H 1.0214 0.6063 0.7309 0.015 Uiso 1 1 calc R . .
H26B H 1.0691 0.5448 0.7652 0.015 Uiso 1 1 calc R . .
C24 C 1.1060(2) 0.4044(2) 0.72271(11) 0.0133(6) Uani 1 1 d . . .
H24A H 1.0762 0.3873 0.7493 0.016 Uiso 1 1 calc R . .
H24B H 1.1696 0.4138 0.7289 0.016 Uiso 1 1 calc R . .
C23 C 1.0958(3) 0.3293(3) 0.68991(13) 0.0249(9) Uani 1 1 d . . .
H23C H 1.1317 0.3427 0.6646 0.030 Uiso 1 1 calc R . .
H23D H 1.1171 0.2730 0.7020 0.030 Uiso 1 1 calc R . .
C21 C 1.0731(3) 0.5900(3) 0.64338(13) 0.0201(8) Uani 1 1 d . . .
H21C H 1.0377 0.6375 0.6566 0.024 Uiso 1 1 calc R . .
H21D H 1.1142 0.6171 0.6227 0.024 Uiso 1 1 calc R . .
C22 C 1.1266(2) 0.5401(2) 0.67760(13) 0.0167(7) Uani 1 1 d . . .
H22C H 1.1686 0.4989 0.6639 0.020 Uiso 1 1 calc R . .
H22D H 1.1614 0.5829 0.6944 0.020 Uiso 1 1 calc R . .
C25 C 0.9362(2) 0.5091(3) 0.75512(11) 0.0136(6) Uani 1 1 d . . .
H25A H 0.9435 0.4507 0.7687 0.016 Uiso 1 1 calc R . .
H25B H 0.9095 0.5498 0.7760 0.016 Uiso 1 1 calc R . .
Mo2 Mo 0.757857(16) 0.791313(17) 0.812855(9) 0.00730(5) Uani 1 1 d . . .
C9 C 0.6974(2) 0.8652(2) 0.76067(10) 0.0087(5) Uani 1 1 d . . .
C10 C 0.7033(2) 0.9128(2) 0.84259(11) 0.0126(6) Uani 1 1 d . . .
C11 C 0.6151(2) 0.7609(2) 0.81403(12) 0.0114(5) Uani 1 1 d . . .
C12 C 0.7399(2) 0.7726(2) 0.88119(12) 0.0146(6) Uani 1 1 d . . .
C13 C 0.7452(2) 0.6458(2) 0.81627(11) 0.0102(5) Uani 1 1 d . . .
C14 C 0.8881(2) 0.7474(3) 0.83665(12) 0.0157(7) Uani 1 1 d . . .
C15 C 0.8115(2) 0.7372(2) 0.75319(11) 0.0099(6) Uani 1 1 d . . .
C16 C 0.8554(2) 0.8966(2) 0.80211(10) 0.0107(6) Uani 1 1 d . . .
N9 N 0.6626(2) 0.90565(18) 0.73373(9) 0.0103(5) Uani 1 1 d . . .
N10 N 0.6714(2) 0.9742(2) 0.85877(10) 0.0156(6) Uani 1 1 d . . .
N11 N 0.5386(2) 0.7474(2) 0.81589(12) 0.0175(6) Uani 1 1 d . . .
N12 N 0.7287(3) 0.7647(2) 0.91805(11) 0.0206(7) Uani 1 1 d . . .
N13 N 0.7408(2) 0.5687(2) 0.81719(10) 0.0145(5) Uani 1 1 d . . .
N14 N 0.9569(2) 0.7254(3) 0.85063(12) 0.0236(7) Uani 1 1 d . . .
N15 N 0.8361(2) 0.7076(2) 0.72070(10) 0.0139(5) Uani 1 1 d . . .
N16 N 0.9076(2) 0.9537(2) 0.79786(10) 0.0157(6) Uani 1 1 d . . .
Zn3 Zn 0.57341(2) 0.98193(2) 0.697203(12) 0.00622(6) Uani 1 1 d . . .
N31 N 0.60412(19) 0.93817(18) 0.63662(9) 0.0083(5) Uani 1 1 d . . .
H31A H 0.6641 0.9291 0.6344 0.010 Uiso 1 1 calc R . .
H31B H 0.5759 0.8856 0.6315 0.010 Uiso 1 1 calc R . .
N32 N 0.61416(19) 1.10767(17) 0.71604(9) 0.0088(5) Uani 1 1 d . . .
H32A H 0.6308 1.1064 0.7439 0.011 Uiso 1 1 calc R . .
H32B H 0.6623 1.1248 0.7003 0.011 Uiso 1 1 calc R . .
N33 N 0.4557(2) 0.9313(2) 0.72339(10) 0.0123(5) Uani 1 1 d . . .
H33A H 0.4613 0.8715 0.7273 0.015 Uiso 1 1 calc R . .
H33B H 0.4457 0.9569 0.7492 0.015 Uiso 1 1 calc R . .
N34 N 0.47088(19) 1.06605(19) 0.65958(9) 0.0109(5) Uani 1 1 d . . .
C31 C 0.5749(2) 1.0061(2) 0.60465(11) 0.0107(6) Uani 1 1 d . . .
H31C H 0.5781 0.9808 0.5759 0.013 Uiso 1 1 calc R . .
H31D H 0.6147 1.0579 0.6058 0.013 Uiso 1 1 calc R . .
C32 C 0.4784(2) 1.0348(2) 0.61450(11) 0.0115(6) Uani 1 1 d . . .
H32C H 0.4607 1.0829 0.5951 0.014 Uiso 1 1 calc R . .
H32D H 0.4377 0.9844 0.6099 0.014 Uiso 1 1 calc R . .
C33 C 0.5396(2) 1.1730(2) 0.71016(11) 0.0117(6) Uani 1 1 d . . .
H33C H 0.5625 1.2339 0.7131 0.014 Uiso 1 1 calc R . .
H33D H 0.4936 1.1634 0.7319 0.014 Uiso 1 1 calc R . .
C34 C 0.4988(2) 1.1600(2) 0.66525(11) 0.0108(6) Uani 1 1 d . . .
H34A H 0.4469 1.1993 0.6618 0.013 Uiso 1 1 calc R . .
H34B H 0.5432 1.1758 0.6435 0.013 Uiso 1 1 calc R . .
C35 C 0.3777(2) 0.9500(3) 0.69414(12) 0.0175(7) Uani 1 1 d . . .
H35A H 0.3213 0.9397 0.7094 0.021 Uiso 1 1 calc R . .
H35B H 0.3798 0.9096 0.6696 0.021 Uiso 1 1 calc R . .
C36 C 0.3818(2) 1.0469(3) 0.67873(11) 0.0146(6) Uani 1 1 d . . .
H36A H 0.3348 1.0572 0.6575 0.017 Uiso 1 1 calc R . .
H36B H 0.3713 1.0872 0.7028 0.017 Uiso 1 1 calc R . .
Zn4 Zn 0.56945(3) 0.99889(3) 0.904616(14) 0.01255(8) Uani 1 1 d . . .
N41 N 0.4744(2) 0.9275(2) 0.86937(10) 0.0165(6) Uani 1 1 d . . .
H41A H 0.4710 0.9505 0.8426 0.020 Uiso 1 1 calc R . .
H41B H 0.4921 0.8697 0.8672 0.020 Uiso 1 1 calc R . .
N42 N 0.5585(3) 1.1366(2) 0.91181(13) 0.0257(8) Uani 1 1 d . . .
H42A H 0.6139 1.1611 0.9144 0.031 Uiso 1 1 calc R . .
H42B H 0.5317 1.1605 0.8884 0.031 Uiso 1 1 calc R . .
N43 N 0.6414(2) 0.94083(19) 0.95422(10) 0.0124(5) Uani 1 1 d . . .
H43A H 0.6775 0.8971 0.9439 0.015 Uiso 1 1 calc R . .
H43B H 0.6763 0.9825 0.9671 0.015 Uiso 1 1 calc R . .
N44 N 0.4585(2) 0.99692(19) 0.95311(10) 0.0133(5) Uani 1 1 d . . .
C41 C 0.3837(2) 0.9314(3) 0.88992(12) 0.0214(8) Uani 1 1 d . . .
H41C H 0.3477 0.8806 0.8804 0.026 Uiso 1 1 calc R . .
H41D H 0.3531 0.9861 0.8811 0.026 Uiso 1 1 calc R . .
C42 C 0.3918(2) 0.9294(2) 0.93843(11) 0.0131(6) Uani 1 1 d . . .
H42C H 0.3334 0.9421 0.9513 0.016 Uiso 1 1 calc R . .
H42D H 0.4107 0.8700 0.9477 0.016 Uiso 1 1 calc R . .
C43 C 0.5041(3) 1.1568(3) 0.95059(16) 0.0288(10) Uani 1 1 d . . .
H43C H 0.4806 1.2176 0.9488 0.035 Uiso 1 1 calc R . .
H43D H 0.5420 1.1526 0.9760 0.035 Uiso 1 1 calc R . .
C44 C 0.4248(3) 1.0893(2) 0.95427(14) 0.0221(8) Uani 1 1 d . . .
H44A H 0.3925 1.0995 0.9810 0.027 Uiso 1 1 calc R . .
H44B H 0.3828 1.0988 0.9307 0.027 Uiso 1 1 calc R . .
C45 C 0.5764(2) 0.9024(2) 0.98578(11) 0.0136(6) Uani 1 1 d . . .
H45A H 0.6075 0.8893 1.0126 0.016 Uiso 1 1 calc R . .
H45B H 0.5517 0.8465 0.9747 0.016 Uiso 1 1 calc R . .
C46 C 0.5003(2) 0.9690(2) 0.99386(11) 0.0131(6) Uani 1 1 d . . .
H46A H 0.4550 0.9415 1.0122 0.016 Uiso 1 1 calc R . .
H46B H 0.5241 1.0214 1.0087 0.016 Uiso 1 1 calc R . .
OW1 O 0.62043(17) 0.75374(15) 1.06752(8) 0.0112(4) Uiso 1 1 d . . .
OW7 O 0.63156(18) 0.75183(17) 0.53809(9) 0.0156(5) Uiso 1 1 d . . .
OW6 O 0.6206(3) 0.2774(2) 0.79723(13) 0.0369(8) Uiso 1 1 d . . .
OW4 O 0.67868(18) 0.60505(17) 0.58938(8) 0.0161(5) Uiso 1 1 d . . .
OW5 O 0.74648(18) 0.88089(18) 0.57472(8) 0.0157(5) Uiso 1 1 d . . .
OW2 O 0.84026(18) 0.63965(17) 0.63378(8) 0.0156(5) Uiso 1 1 d . . .
OW3 O 0.81730(18) 0.66233(17) 0.49381(9) 0.0159(5) Uiso 1 1 d . . .
OW9 O 0.7556(2) 0.3969(2) 0.77891(11) 0.0285(7) Uiso 1 1 d . . .
OW8 O 0.7510(4) 0.1260(4) 0.79289(18) 0.0644(13) Uiso 1 1 d . . .
OW10 O 0.3879(4) 0.7442(4) 0.76479(19) 0.0692(15) Uiso 1 1 d . . .
OW11 O 0.8588(7) 0.2536(7) 0.7152(3) 0.138(3) Uiso 1 1 d . . .


_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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
Mo1 C2 2.135(3) . ?
Mo1 C6 2.141(3) . ?
Mo1 C1 2.143(3) . ?
Mo1 C3 2.149(3) . ?
Mo1 C5 2.152(4) . ?
Mo1 C4 2.159(3) . ?
Mo1 C8 2.160(3) . ?
Mo1 C7 2.165(4) . ?
C1 N1 1.144(5) . ?
C2 N2 1.155(5) . ?
C3 N3 1.162(4) . ?
C4 N4 1.156(4) . ?
C5 N5 1.153(5) . ?
C6 N6 1.165(4) . ?
C7 N7 1.161(5) . ?
C8 N8 1.156(4) . ?
N1 Zn1 2.062(3) . ?
N2 Zn2 2.050(3) . ?
Zn1 N103 2.035(3) . ?
Zn1 N102 2.065(3) . ?
Zn1 N101 2.079(3) . ?
Zn1 N104 2.241(3) . ?
N101 C101 1.477(5) . ?
N101 H10A 0.9000 . ?
N101 H10B 0.9000 . ?
N102 C103 1.474(4) . ?
N102 H10C 0.9000 . ?
N102 H10D 0.9000 . ?
N103 C105 1.479(4) . ?
N103 H10E 0.9000 . ?
N103 H10F 0.9000 . ?
N104 C104 1.475(4) . ?
N104 C106 1.481(5) . ?
N104 C102 1.492(5) . ?
C103 C104 1.524(5) . ?
C103 H10G 0.9700 . ?
C103 H10H 0.9700 . ?
C105 C106 1.516(5) . ?
C105 H10I 0.9700 . ?
C105 H10J 0.9700 . ?
C106 H10K 0.9700 . ?
C106 H10L 0.9700 . ?
C102 C101 1.529(6) . ?
C102 H10M 0.9700 . ?
C102 H10N 0.9700 . ?
C104 H10O 0.9700 . ?
C104 H10P 0.9700 . ?
C101 H10Q 0.9700 . ?
C101 H10R 0.9700 . ?
Zn2 N23 2.055(3) . ?
Zn2 N21 2.063(4) . ?
Zn2 N22 2.067(4) . ?
Zn2 N24 2.254(3) . ?
N22 C23 1.492(6) . ?
N22 H22A 0.9000 . ?
N22 H22B 0.9000 . ?
N21 C21 1.478(6) . ?
N21 H21A 0.9000 . ?
N21 H21B 0.9000 . ?
N23 C25 1.476(4) . ?
N23 H23A 0.9000 . ?
N23 H23B 0.9000 . ?
N24 C26 1.463(4) . ?
N24 C22 1.474(5) . ?
N24 C24 1.486(4) . ?
C26 C25 1.522(5) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C24 C23 1.518(5) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C23 H23C 0.9700 . ?
C23 H23D 0.9700 . ?
C21 C22 1.517(5) . ?
C21 H21C 0.9700 . ?
C21 H21D 0.9700 . ?
C22 H22C 0.9700 . ?
C22 H22D 0.9700 . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
Mo2 C9 2.152(3) . ?
Mo2 C16 2.153(3) . ?
Mo2 C12 2.157(4) . ?
Mo2 C11 2.158(3) . ?
Mo2 C14 2.163(4) . ?
Mo2 C15 2.170(3) . ?
Mo2 C13 2.173(3) . ?
Mo2 C10 2.182(4) . ?
C9 N9 1.152(4) . ?
C10 N10 1.143(5) . ?
C11 N11 1.150(5) . ?
C12 N12 1.163(5) . ?
C13 N13 1.147(4) . ?
C14 N14 1.153(5) . ?
C15 N15 1.159(5) . ?
C16 N16 1.153(4) . ?
N9 Zn3 2.075(3) . ?
N10 Zn4 2.105(3) . ?
Zn3 N31 2.042(3) . ?
Zn3 N32 2.048(3) . ?
Zn3 N33 2.062(3) . ?
Zn3 N34 2.285(3) . ?
N31 C31 1.480(4) . ?
N31 H31A 0.9000 . ?
N31 H31B 0.9000 . ?
N32 C33 1.479(4) . ?
N32 H32A 0.9000 . ?
N32 H32B 0.9000 . ?
N33 C35 1.494(5) . ?
N33 H33A 0.9000 . ?
N33 H33B 0.9000 . ?
N34 C34 1.467(4) . ?
N34 C36 1.472(4) . ?
N34 C32 1.479(4) . ?
C31 C32 1.520(5) . ?
C31 H31C 0.9700 . ?
C31 H31D 0.9700 . ?
C32 H32C 0.9700 . ?
C32 H32D 0.9700 . ?
C33 C34 1.532(5) . ?
C33 H33C 0.9700 . ?
C33 H33D 0.9700 . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C35 C36 1.518(5) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
Zn4 N43 2.061(3) . ?
Zn4 N42 2.064(4) . ?
Zn4 N41 2.072(3) . ?
Zn4 N44 2.227(3) . ?
N41 C41 1.486(5) . ?
N41 H41A 0.9000 . ?
N41 H41B 0.9000 . ?
N42 C43 1.478(6) . ?
N42 H42A 0.9000 . ?
N42 H42B 0.9000 . ?
N43 C45 1.486(4) . ?
N43 H43A 0.9000 . ?
N43 H43B 0.9000 . ?
N44 C44 1.461(4) . ?
N44 C46 1.469(5) . ?
N44 C42 1.477(5) . ?
C41 C42 1.512(5) . ?
C41 H41C 0.9700 . ?
C41 H41D 0.9700 . ?
C42 H42C 0.9700 . ?
C42 H42D 0.9700 . ?
C43 C44 1.547(6) . ?
C43 H43C 0.9700 . ?
C43 H43D 0.9700 . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C45 C46 1.519(5) . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
OW10 OW11 1.599(11) 4_465 ?
OW11 OW10 1.599(11) 4_565 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 Mo1 C6 71.63(13) . . ?
C2 Mo1 C1 77.90(14) . . ?
C6 Mo1 C1 78.36(13) . . ?
C2 Mo1 C3 76.27(12) . . ?
C6 Mo1 C3 140.18(12) . . ?
C1 Mo1 C3 72.33(13) . . ?
C2 Mo1 C5 71.42(14) . . ?
C6 Mo1 C5 114.07(14) . . ?
C1 Mo1 C5 140.02(14) . . ?
C3 Mo1 C5 75.91(13) . . ?
C2 Mo1 C4 111.79(13) . . ?
C6 Mo1 C4 73.03(12) . . ?
C1 Mo1 C4 144.29(13) . . ?
C3 Mo1 C4 142.60(12) . . ?
C5 Mo1 C4 72.88(13) . . ?
C2 Mo1 C8 142.73(13) . . ?
C6 Mo1 C8 143.25(12) . . ?
C1 Mo1 C8 114.71(13) . . ?
C3 Mo1 C8 75.07(12) . . ?
C5 Mo1 C8 78.87(14) . . ?
C4 Mo1 C8 79.12(12) . . ?
C2 Mo1 C7 141.87(13) . . ?
C6 Mo1 C7 79.76(13) . . ?
C1 Mo1 C7 71.96(14) . . ?
C3 Mo1 C7 114.70(14) . . ?
C5 Mo1 C7 145.36(14) . . ?
C4 Mo1 C7 82.18(14) . . ?
C8 Mo1 C7 73.01(13) . . ?
N1 C1 Mo1 178.5(3) . . ?
N2 C2 Mo1 175.6(3) . . ?
N3 C3 Mo1 175.1(3) . . ?
N4 C4 Mo1 178.1(3) . . ?
N5 C5 Mo1 177.9(4) . . ?
N6 C6 Mo1 178.4(3) . . ?
N7 C7 Mo1 176.4(4) . . ?
N8 C8 Mo1 178.7(3) . . ?
C1 N1 Zn1 157.1(3) . . ?
C2 N2 Zn2 145.3(3) . . ?
N103 Zn1 N1 105.04(12) . . ?
N103 Zn1 N102 113.72(11) . . ?
N1 Zn1 N102 96.96(12) . . ?
N103 Zn1 N101 113.17(12) . . ?
N1 Zn1 N101 93.81(13) . . ?
N102 Zn1 N101 126.87(12) . . ?
N103 Zn1 N104 83.13(11) . . ?
N1 Zn1 N104 171.69(12) . . ?
N102 Zn1 N104 80.81(11) . . ?
N101 Zn1 N104 81.34(13) . . ?
C101 N101 Zn1 109.5(2) . . ?
C101 N101 H10A 109.8 . . ?
Zn1 N101 H10A 109.8 . . ?
C101 N101 H10B 109.8 . . ?
Zn1 N101 H10B 109.8 . . ?
H10A N101 H10B 108.2 . . ?
C103 N102 Zn1 112.2(2) . . ?
C103 N102 H10C 109.2 . . ?
Zn1 N102 H10C 109.2 . . ?
C103 N102 H10D 109.2 . . ?
Zn1 N102 H10D 109.2 . . ?
H10C N102 H10D 107.9 . . ?
C105 N103 Zn1 109.3(2) . . ?
C105 N103 H10E 109.8 . . ?
Zn1 N103 H10E 109.8 . . ?
C105 N103 H10F 109.8 . . ?
Zn1 N103 H10F 109.8 . . ?
H10E N103 H10F 108.3 . . ?
C104 N104 C106 113.2(3) . . ?
C104 N104 C102 111.8(3) . . ?
C106 N104 C102 113.1(3) . . ?
C104 N104 Zn1 106.8(2) . . ?
C106 N104 Zn1 104.5(2) . . ?
C102 N104 Zn1 106.7(2) . . ?
N102 C103 C104 110.3(3) . . ?
N102 C103 H10G 109.6 . . ?
C104 C103 H10G 109.6 . . ?
N102 C103 H10H 109.6 . . ?
C104 C103 H10H 109.6 . . ?
H10G C103 H10H 108.1 . . ?
N103 C105 C106 110.3(3) . . ?
N103 C105 H10I 109.6 . . ?
C106 C105 H10I 109.6 . . ?
N103 C105 H10J 109.6 . . ?
C106 C105 H10J 109.6 . . ?
H10I C105 H10J 108.1 . . ?
N104 C106 C105 110.4(3) . . ?
N104 C106 H10K 109.6 . . ?
C105 C106 H10K 109.6 . . ?
N104 C106 H10L 109.6 . . ?
C105 C106 H10L 109.6 . . ?
H10K C106 H10L 108.1 . . ?
N104 C102 C101 110.6(3) . . ?
N104 C102 H10M 109.5 . . ?
C101 C102 H10M 109.5 . . ?
N104 C102 H10N 109.5 . . ?
C101 C102 H10N 109.5 . . ?
H10M C102 H10N 108.1 . . ?
N104 C104 C103 109.2(3) . . ?
N104 C104 H10O 109.8 . . ?
C103 C104 H10O 109.8 . . ?
N104 C104 H10P 109.8 . . ?
C103 C104 H10P 109.8 . . ?
H10O C104 H10P 108.3 . . ?
N101 C101 C102 108.7(3) . . ?
N101 C101 H10Q 109.9 . . ?
C102 C101 H10Q 109.9 . . ?
N101 C101 H10R 109.9 . . ?
C102 C101 H10R 109.9 . . ?
H10Q C101 H10R 108.3 . . ?
N2 Zn2 N23 99.95(14) . . ?
N2 Zn2 N21 98.02(15) . . ?
N23 Zn2 N21 123.21(13) . . ?
N2 Zn2 N22 97.34(14) . . ?
N23 Zn2 N22 113.63(14) . . ?
N21 Zn2 N22 116.76(16) . . ?
N2 Zn2 N24 178.13(13) . . ?
N23 Zn2 N24 81.92(11) . . ?
N21 Zn2 N24 80.97(13) . . ?
N22 Zn2 N24 81.76(13) . . ?
C23 N22 Zn2 109.4(3) . . ?
C23 N22 H22A 109.8 . . ?
Zn2 N22 H22A 109.8 . . ?
C23 N22 H22B 109.8 . . ?
Zn2 N22 H22B 109.8 . . ?
H22A N22 H22B 108.2 . . ?
C21 N21 Zn2 109.8(2) . . ?
C21 N21 H21A 109.7 . . ?
Zn2 N21 H21A 109.7 . . ?
C21 N21 H21B 109.7 . . ?
Zn2 N21 H21B 109.7 . . ?
H21A N21 H21B 108.2 . . ?
C25 N23 Zn2 110.2(2) . . ?
C25 N23 H23A 109.6 . . ?
Zn2 N23 H23A 109.6 . . ?
C25 N23 H23B 109.6 . . ?
Zn2 N23 H23B 109.6 . . ?
H23A N23 H23B 108.1 . . ?
C26 N24 C22 112.9(3) . . ?
C26 N24 C24 112.2(3) . . ?
C22 N24 C24 113.4(3) . . ?
C26 N24 Zn2 105.2(2) . . ?
C22 N24 Zn2 106.6(2) . . ?
C24 N24 Zn2 105.7(2) . . ?
N24 C26 C25 110.9(3) . . ?
N24 C26 H26A 109.5 . . ?
C25 C26 H26A 109.5 . . ?
N24 C26 H26B 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 108.0 . . ?
N24 C24 C23 110.7(3) . . ?
N24 C24 H24A 109.5 . . ?
C23 C24 H24A 109.5 . . ?
N24 C24 H24B 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 108.1 . . ?
N22 C23 C24 108.9(3) . . ?
N22 C23 H23C 109.9 . . ?
C24 C23 H23C 109.9 . . ?
N22 C23 H23D 109.9 . . ?
C24 C23 H23D 109.9 . . ?
H23C C23 H23D 108.3 . . ?
N21 C21 C22 109.0(3) . . ?
N21 C21 H21C 109.9 . . ?
C22 C21 H21C 109.9 . . ?
N21 C21 H21D 109.9 . . ?
C22 C21 H21D 109.9 . . ?
H21C C21 H21D 108.3 . . ?
N24 C22 C21 110.7(3) . . ?
N24 C22 H22C 109.5 . . ?
C21 C22 H22C 109.5 . . ?
N24 C22 H22D 109.5 . . ?
C21 C22 H22D 109.5 . . ?
H22C C22 H22D 108.1 . . ?
N23 C25 C26 109.6(3) . . ?
N23 C25 H25A 109.8 . . ?
C26 C25 H25A 109.8 . . ?
N23 C25 H25B 109.8 . . ?
C26 C25 H25B 109.8 . . ?
H25A C25 H25B 108.2 . . ?
C9 Mo2 C16 77.90(12) . . ?
C9 Mo2 C12 139.12(13) . . ?
C16 Mo2 C12 109.18(13) . . ?
C9 Mo2 C11 73.38(12) . . ?
C16 Mo2 C11 144.04(12) . . ?
C12 Mo2 C11 80.57(14) . . ?
C9 Mo2 C14 141.33(13) . . ?
C16 Mo2 C14 71.10(13) . . ?
C12 Mo2 C14 74.59(14) . . ?
C11 Mo2 C14 143.24(13) . . ?
C9 Mo2 C15 72.38(12) . . ?
C16 Mo2 C15 83.81(12) . . ?
C12 Mo2 C15 146.87(12) . . ?
C11 Mo2 C15 107.09(13) . . ?
C14 Mo2 C15 81.66(14) . . ?
C9 Mo2 C13 120.59(12) . . ?
C16 Mo2 C13 142.01(12) . . ?
C12 Mo2 C13 79.21(13) . . ?
C11 Mo2 C13 72.93(12) . . ?
C14 Mo2 C13 76.10(13) . . ?
C15 Mo2 C13 72.82(12) . . ?
C9 Mo2 C10 75.12(12) . . ?
C16 Mo2 C10 73.26(12) . . ?
C12 Mo2 C10 69.21(13) . . ?
C11 Mo2 C10 78.75(12) . . ?
C14 Mo2 C10 115.72(14) . . ?
C15 Mo2 C10 143.40(12) . . ?
C13 Mo2 C10 140.41(12) . . ?
N9 C9 Mo2 177.5(3) . . ?
N10 C10 Mo2 176.8(3) . . ?
N11 C11 Mo2 177.2(3) . . ?
N12 C12 Mo2 178.0(3) . . ?
N13 C13 Mo2 177.8(3) . . ?
N14 C14 Mo2 177.7(4) . . ?
N15 C15 Mo2 176.9(3) . . ?
N16 C16 Mo2 177.6(3) . . ?
C9 N9 Zn3 165.0(3) . . ?
C10 N10 Zn4 137.1(3) . . ?
N31 Zn3 N32 119.23(11) . . ?
N31 Zn3 N33 115.78(12) . . ?
N32 Zn3 N33 117.90(12) . . ?
N31 Zn3 N9 100.89(11) . . ?
N32 Zn3 N9 98.93(11) . . ?
N33 Zn3 N9 96.92(12) . . ?
N31 Zn3 N34 81.39(11) . . ?
N32 Zn3 N34 80.92(11) . . ?
N33 Zn3 N34 80.91(11) . . ?
N9 Zn3 N34 177.40(11) . . ?
C31 N31 Zn3 109.66(19) . . ?
C31 N31 H31A 109.7 . . ?
Zn3 N31 H31A 109.7 . . ?
C31 N31 H31B 109.7 . . ?
Zn3 N31 H31B 109.7 . . ?
H31A N31 H31B 108.2 . . ?
C33 N32 Zn3 110.1(2) . . ?
C33 N32 H32A 109.6 . . ?
Zn3 N32 H32A 109.6 . . ?
C33 N32 H32B 109.6 . . ?
Zn3 N32 H32B 109.6 . . ?
H32A N32 H32B 108.1 . . ?
C35 N33 Zn3 110.1(2) . . ?
C35 N33 H33A 109.6 . . ?
Zn3 N33 H33A 109.6 . . ?
C35 N33 H33B 109.6 . . ?
Zn3 N33 H33B 109.6 . . ?
H33A N33 H33B 108.2 . . ?
C34 N34 C36 112.8(3) . . ?
C34 N34 C32 113.0(3) . . ?
C36 N34 C32 112.9(3) . . ?
C34 N34 Zn3 105.82(19) . . ?
C36 N34 Zn3 106.3(2) . . ?
C32 N34 Zn3 105.22(19) . . ?
N31 C31 C32 109.3(3) . . ?
N31 C31 H31C 109.8 . . ?
C32 C31 H31C 109.8 . . ?
N31 C31 H31D 109.8 . . ?
C32 C31 H31D 109.8 . . ?
H31C C31 H31D 108.3 . . ?
N34 C32 C31 110.4(3) . . ?
N34 C32 H32C 109.6 . . ?
C31 C32 H32C 109.6 . . ?
N34 C32 H32D 109.6 . . ?
C31 C32 H32D 109.6 . . ?
H32C C32 H32D 108.1 . . ?
N32 C33 C34 108.9(3) . . ?
N32 C33 H33C 109.9 . . ?
C34 C33 H33C 109.9 . . ?
N32 C33 H33D 109.9 . . ?
C34 C33 H33D 109.9 . . ?
H33C C33 H33D 108.3 . . ?
N34 C34 C33 109.8(3) . . ?
N34 C34 H34A 109.7 . . ?
C33 C34 H34A 109.7 . . ?
N34 C34 H34B 109.7 . . ?
C33 C34 H34B 109.7 . . ?
H34A C34 H34B 108.2 . . ?
N33 C35 C36 109.7(3) . . ?
N33 C35 H35A 109.7 . . ?
C36 C35 H35A 109.7 . . ?
N33 C35 H35B 109.7 . . ?
C36 C35 H35B 109.7 . . ?
H35A C35 H35B 108.2 . . ?
N34 C36 C35 110.3(3) . . ?
N34 C36 H36A 109.6 . . ?
C35 C36 H36A 109.6 . . ?
N34 C36 H36B 109.6 . . ?
C35 C36 H36B 109.6 . . ?
H36A C36 H36B 108.1 . . ?
N43 Zn4 N42 111.99(14) . . ?
N43 Zn4 N41 122.02(13) . . ?
N42 Zn4 N41 120.74(15) . . ?
N43 Zn4 N10 93.63(12) . . ?
N42 Zn4 N10 107.60(13) . . ?
N41 Zn4 N10 92.18(13) . . ?
N43 Zn4 N44 82.47(12) . . ?
N42 Zn4 N44 83.22(13) . . ?
N41 Zn4 N44 81.47(12) . . ?
N10 Zn4 N44 169.16(12) . . ?
C41 N41 Zn4 111.4(2) . . ?
C41 N41 H41A 109.4 . . ?
Zn4 N41 H41A 109.4 . . ?
C41 N41 H41B 109.4 . . ?
Zn4 N41 H41B 109.4 . . ?
H41A N41 H41B 108.0 . . ?
C43 N42 Zn4 109.4(2) . . ?
C43 N42 H42A 109.8 . . ?
Zn4 N42 H42A 109.8 . . ?
C43 N42 H42B 109.8 . . ?
Zn4 N42 H42B 109.8 . . ?
H42A N42 H42B 108.2 . . ?
C45 N43 Zn4 108.7(2) . . ?
C45 N43 H43A 109.9 . . ?
Zn4 N43 H43A 109.9 . . ?
C45 N43 H43B 109.9 . . ?
Zn4 N43 H43B 109.9 . . ?
H43A N43 H43B 108.3 . . ?
C44 N44 C46 112.8(3) . . ?
C44 N44 C42 114.7(3) . . ?
C46 N44 C42 110.8(3) . . ?
C44 N44 Zn4 104.8(2) . . ?
C46 N44 Zn4 106.0(2) . . ?
C42 N44 Zn4 106.9(2) . . ?
N41 C41 C42 110.8(3) . . ?
N41 C41 H41C 109.5 . . ?
C42 C41 H41C 109.5 . . ?
N41 C41 H41D 109.5 . . ?
C42 C41 H41D 109.5 . . ?
H41C C41 H41D 108.1 . . ?
N44 C42 C41 110.3(3) . . ?
N44 C42 H42C 109.6 . . ?
C41 C42 H42C 109.6 . . ?
N44 C42 H42D 109.6 . . ?
C41 C42 H42D 109.6 . . ?
H42C C42 H42D 108.1 . . ?
N42 C43 C44 109.9(4) . . ?
N42 C43 H43C 109.7 . . ?
C44 C43 H43C 109.7 . . ?
N42 C43 H43D 109.7 . . ?
C44 C43 H43D 109.7 . . ?
H43C C43 H43D 108.2 . . ?
N44 C44 C43 110.4(3) . . ?
N44 C44 H44A 109.6 . . ?
C43 C44 H44A 109.6 . . ?
N44 C44 H44B 109.6 . . ?
C43 C44 H44B 109.6 . . ?
H44A C44 H44B 108.1 . . ?
N43 C45 C46 109.7(3) . . ?
N43 C45 H45A 109.7 . . ?
C46 C45 H45A 109.7 . . ?
N43 C45 H45B 109.7 . . ?
C46 C45 H45B 109.7 . . ?
H45A C45 H45B 108.2 . . ?
N44 C46 C45 110.7(3) . . ?
N44 C46 H46A 109.5 . . ?
C45 C46 H46A 109.5 . . ?
N44 C46 H46B 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 108.1 . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        31.51
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         3.672
_refine_diff_density_min         -1.515
_refine_diff_density_rms         0.127
