# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_dgs
_database_code_depnum_ccdc_archive 'CCDC 1897055'
loop_
_audit_author_name
_audit_author_address
'Gerard Parkin'
;Columbia University
United States of America
;
_audit_update_record             
;
2019-02-13 deposited with the CCDC.	2019-04-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C100 H88 Mg2 P4'
_chemical_formula_weight         1462.20

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'
Mg Mg 0.0486 0.0363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

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

_cell_length_a                   14.655(6)
_cell_length_b                   10.248(5)
_cell_length_c                   26.929(12)
_cell_angle_alpha                90
_cell_angle_beta                 98.887(7)
_cell_angle_gamma                90
_cell_volume                     3996(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    130(2)
_cell_measurement_reflns_used    9944
_cell_measurement_theta_min      2.43
_cell_measurement_theta_max      30.09

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.215
_exptl_crystal_F_000             1544
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.090
_exptl_absorpt_coefficient_mu    0.159
_shelx_estimated_absorpt_T_min   0.951
_shelx_estimated_absorpt_T_max   0.986
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.6729
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      130(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            64258
_diffrn_reflns_av_unetI/netI     0.0824
_diffrn_reflns_av_R_equivalents  0.1023
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_theta_min         1.494
_diffrn_reflns_theta_max         30.580
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             12221
_reflns_number_gt                7255
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0757P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12221
_refine_ls_number_parameters     490
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.1206
_refine_ls_R_factor_gt           0.0607
_refine_ls_wR_factor_ref         0.1675
_refine_ls_wR_factor_gt          0.1423
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_restrained_S_all      1.094
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mg Mg 0.59417(5) 0.50301(7) 0.51528(3) 0.02290(17) Uani 1 1 d . . . . .
P2 P 0.79078(3) 0.48160(5) 0.58002(2) 0.01918(13) Uani 1 1 d . . . . .
P1 P 0.65199(3) 0.59284(5) 0.63869(2) 0.01948(13) Uani 1 1 d . . . . .
C1 C 0.50040(18) 0.6747(2) 0.49487(10) 0.0306(5) Uani 1 1 d . . . . .
C2 C 0.68218(13) 0.5196(2) 0.58820(8) 0.0210(4) Uani 1 1 d . . . . .
C61 C 0.79555(14) 0.4587(2) 0.51324(8) 0.0226(4) Uani 1 1 d . . . . .
C66 C 0.71257(14) 0.4666(2) 0.47939(8) 0.0247(5) Uani 1 1 d . . . . .
C65 C 0.72263(16) 0.4476(2) 0.42858(8) 0.0303(5) Uani 1 1 d . . . . .
H13A H 0.6688 0.4496 0.4039 0.036 Uiso 1 1 calc R U . . .
C64 C 0.80703(16) 0.4262(2) 0.41304(9) 0.0333(5) Uani 1 1 d . . . . .
H14A H 0.8102 0.4156 0.3783 0.040 Uiso 1 1 calc R U . . .
C63 C 0.88635(16) 0.4204(2) 0.44761(9) 0.0332(5) Uani 1 1 d . . . . .
H15A H 0.9443 0.4058 0.4369 0.040 Uiso 1 1 calc R U . . .
C62 C 0.88138(15) 0.4360(2) 0.49796(9) 0.0294(5) Uani 1 1 d . . . . .
H16A H 0.9358 0.4314 0.5222 0.035 Uiso 1 1 calc R U . . .
C51 C 0.87977(13) 0.6031(2) 0.60086(8) 0.0209(4) Uani 1 1 d . . . . .
C56 C 0.87935(15) 0.7149(2) 0.57124(9) 0.0284(5) Uani 1 1 d . . . . .
H22A H 0.8369 0.7214 0.5409 0.034 Uiso 1 1 calc R U . . .
C55 C 0.94026(16) 0.8165(2) 0.58558(10) 0.0340(5) Uani 1 1 d . . . . .
H23A H 0.9389 0.8927 0.5654 0.041 Uiso 1 1 calc R U . . .
C54 C 1.00305(16) 0.8064(2) 0.62947(10) 0.0345(6) Uani 1 1 d . . . . .
H24A H 1.0457 0.8751 0.6391 0.041 Uiso 1 1 calc R U . . .
C53 C 1.00366(15) 0.6973(2) 0.65909(9) 0.0312(5) Uani 1 1 d . . . . .
H25A H 1.0464 0.6915 0.6894 0.037 Uiso 1 1 calc R U . . .
C52 C 0.94247(14) 0.5949(2) 0.64529(8) 0.0246(4) Uani 1 1 d . . . . .
H26A H 0.9435 0.5198 0.6661 0.029 Uiso 1 1 calc R U . . .
C41 C 0.83527(15) 0.3297(2) 0.61084(8) 0.0239(4) Uani 1 1 d . . . . .
C46 C 0.92815(16) 0.2911(2) 0.61582(9) 0.0317(5) Uani 1 1 d . . . . .
H32A H 0.9718 0.3455 0.6032 0.038 Uiso 1 1 calc R U . . .
C45 C 0.95636(18) 0.1742(2) 0.63903(10) 0.0390(6) Uani 1 1 d . . . . .
H33A H 1.0190 0.1476 0.6417 0.047 Uiso 1 1 calc R U . . .
C44 C 0.89307(19) 0.0960(2) 0.65836(9) 0.0380(6) Uani 1 1 d . . . . .
H34A H 0.9126 0.0163 0.6747 0.046 Uiso 1 1 calc R U . . .
C43 C 0.80246(18) 0.1333(2) 0.65399(9) 0.0357(6) Uani 1 1 d . . . . .
H35A H 0.7595 0.0796 0.6675 0.043 Uiso 1 1 calc R U . . .
C42 C 0.77315(15) 0.2488(2) 0.63008(8) 0.0275(5) Uani 1 1 d . . . . .
H36A H 0.7099 0.2731 0.6268 0.033 Uiso 1 1 calc R U . . .
C31 C 0.60619(14) 0.7568(2) 0.62478(8) 0.0223(4) Uani 1 1 d . . . . .
C32 C 0.52151(15) 0.7997(2) 0.63561(9) 0.0309(5) Uani 1 1 d . . . . .
H42A H 0.4852 0.7440 0.6529 0.037 Uiso 1 1 calc R U . . .
C33 C 0.48968(17) 0.9246(2) 0.62122(10) 0.0403(6) Uani 1 1 d . . . . .
H43A H 0.4319 0.9537 0.6289 0.048 Uiso 1 1 calc R U . . .
C34 C 0.54183(17) 1.0061(2) 0.59576(10) 0.0367(6) Uani 1 1 d . . . . .
H44A H 0.5199 1.0910 0.5861 0.044 Uiso 1 1 calc R U . . .
C35 C 0.62469(17) 0.9648(2) 0.58460(9) 0.0335(5) Uani 1 1 d . . . . .
H45A H 0.6607 1.0212 0.5674 0.040 Uiso 1 1 calc R U . . .
C36 C 0.65684(16) 0.8399(2) 0.59835(9) 0.0291(5) Uani 1 1 d . . . . .
H46A H 0.7139 0.8111 0.5896 0.035 Uiso 1 1 calc R U . . .
C21 C 0.74209(13) 0.6091(2) 0.69294(7) 0.0213(4) Uani 1 1 d . . . . .
C22 C 0.78488(14) 0.7267(2) 0.70783(8) 0.0254(5) Uani 1 1 d . . . . .
H52A H 0.7633 0.8055 0.6915 0.031 Uiso 1 1 calc R U . . .
C23 C 0.85973(15) 0.7290(2) 0.74680(9) 0.0313(5) Uani 1 1 d . . . . .
H53A H 0.8885 0.8096 0.7571 0.038 Uiso 1 1 calc R U . . .
C24 C 0.89213(16) 0.6154(2) 0.77034(8) 0.0323(5) Uani 1 1 d . . . . .
H54A H 0.9439 0.6176 0.7964 0.039 Uiso 1 1 calc R U . . .
C25 C 0.84963(16) 0.4982(2) 0.75621(9) 0.0320(5) Uani 1 1 d . . . . .
H55A H 0.8717 0.4199 0.7727 0.038 Uiso 1 1 calc R U . . .
C26 C 0.77460(15) 0.4946(2) 0.71783(8) 0.0264(5) Uani 1 1 d . . . . .
H56A H 0.7452 0.4138 0.7084 0.032 Uiso 1 1 calc R U . . .
C11 C 0.55971(13) 0.50866(19) 0.66438(8) 0.0217(4) Uani 1 1 d . . . . .
C12 C 0.53236(15) 0.5490(2) 0.70913(9) 0.0268(5) Uani 1 1 d . . . . .
H62A H 0.5633 0.6196 0.7274 0.032 Uiso 1 1 calc R U . . .
C13 C 0.45936(16) 0.4861(2) 0.72739(10) 0.0328(5) Uani 1 1 d . . . . .
H63A H 0.4409 0.5143 0.7579 0.039 Uiso 1 1 calc R U . . .
C14 C 0.41437(15) 0.3835(2) 0.70114(10) 0.0344(6) Uani 1 1 d . . . . .
H64A H 0.3644 0.3416 0.7134 0.041 Uiso 1 1 calc R U . . .
C15 C 0.44182(15) 0.3416(2) 0.65708(9) 0.0329(5) Uani 1 1 d . . . . .
H65A H 0.4113 0.2700 0.6392 0.040 Uiso 1 1 calc R U . . .
C16 C 0.51413(14) 0.4039(2) 0.63871(9) 0.0278(5) Uani 1 1 d . . . . .
H66A H 0.5326 0.3745 0.6083 0.033 Uiso 1 1 calc R U . . .
C71 C 0.2615(2) 0.8913(4) 0.66847(13) 0.0878(15) Uani 1 1 d D . . . .
H71A H 0.2306 0.8746 0.6354 0.105 Uiso 1 1 calc R U . . .
C72 C 0.2534(2) 1.0133(4) 0.69019(14) 0.0911(16) Uani 1 1 d D . . . .
H72A H 0.2188 1.0804 0.6715 0.109 Uiso 1 1 calc R U . . .
C73 C 0.2959(2) 1.0369(3) 0.73929(14) 0.0797(12) Uani 1 1 d D . . . .
H73A H 0.2882 1.1187 0.7547 0.096 Uiso 1 1 calc R U . . .
C74 C 0.3498(2) 0.9402(2) 0.76574(11) 0.0592(8) Uani 1 1 d D . . . .
H74A H 0.3799 0.9562 0.7990 0.071 Uiso 1 1 calc R U . . .
C75 C 0.3594(2) 0.8200(2) 0.74308(10) 0.0568(8) Uani 1 1 d D . . . .
H75A H 0.3973 0.7548 0.7609 0.068 Uiso 1 1 calc R U . . .
C76 C 0.3146(2) 0.7937(3) 0.69475(10) 0.0711(11) Uani 1 1 d D . . . .
H76A H 0.3201 0.7105 0.6799 0.085 Uiso 1 1 calc R U . . .
C81 C 0.7081(2) 0.9519(3) 0.46484(12) 0.0712(11) Uani 1 1 d D . . . .
H81A H 0.6452 0.9586 0.4694 0.085 Uiso 1 1 calc R U . . .
C82 C 0.76573(18) 1.0605(3) 0.47318(11) 0.0648(9) Uani 1 1 d D . . . .
H82A H 0.7421 1.1414 0.4828 0.078 Uiso 1 1 calc R U . . .
C83 C 0.85823(18) 1.0495(3) 0.46732(11) 0.0572(8) Uani 1 1 d D . . . .
H83A H 0.8983 1.1226 0.4734 0.069 Uiso 1 1 calc R U . . .
C84 C 0.89157(19) 0.9308(2) 0.45251(11) 0.0560(8) Uani 1 1 d D . . . .
H84A H 0.9547 0.9235 0.4487 0.067 Uiso 1 1 calc R U . . .
C85 C 0.83406(18) 0.8226(3) 0.44321(11) 0.0605(9) Uani 1 1 d D . . . .
H85A H 0.8572 0.7425 0.4325 0.073 Uiso 1 1 calc R U . . .
C86 C 0.74205(19) 0.8336(3) 0.44989(11) 0.0672(10) Uani 1 1 d D . . . .
H86A H 0.7022 0.7602 0.4442 0.081 Uiso 1 1 calc R U . . .
H1A H 0.452(2) 0.706(3) 0.4762(11) 0.058(9) Uiso 1 1 d . . . . .
H1B H 0.503(2) 0.718(3) 0.5277(12) 0.060(9) Uiso 1 1 d . . . . .
H1C H 0.552(2) 0.715(3) 0.4831(11) 0.055(8) Uiso 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mg C66 2.145(2) . ?
Mg C2 2.183(2) . ?
Mg C1 2.248(3) . ?
Mg C1 2.280(3) 3_666 ?
Mg Mg 2.7563(18) 3_666 ?
Mg P2 3.1363(14) . ?
Mg H1C 2.39(3) . ?
P2 C2 1.685(2) . ?
P2 C61 1.826(2) . ?
P2 C51 1.828(2) . ?
P2 C41 1.835(2) . ?
P1 C2 1.672(2) . ?
P1 C21 1.819(2) . ?
P1 C31 1.826(2) . ?
P1 C11 1.828(2) . ?
C1 Mg 2.280(3) 3_666 ?
C1 H1A 0.86(3) . ?
C1 H1B 0.99(3) . ?
C1 H1C 0.96(3) . ?
C61 C62 1.402(3) . ?
C61 C66 1.405(3) . ?
C66 C65 1.412(3) . ?
C65 C64 1.383(3) . ?
C65 H13A 0.9500 . ?
C64 C63 1.374(3) . ?
C64 H14A 0.9500 . ?
C63 C62 1.378(3) . ?
C63 H15A 0.9500 . ?
C62 H16A 0.9500 . ?
C51 C52 1.394(3) . ?
C51 C56 1.395(3) . ?
C56 C55 1.387(3) . ?
C56 H22A 0.9500 . ?
C55 C54 1.385(4) . ?
C55 H23A 0.9500 . ?
C54 C53 1.373(4) . ?
C54 H24A 0.9500 . ?
C53 C52 1.393(3) . ?
C53 H25A 0.9500 . ?
C52 H26A 0.9500 . ?
C41 C42 1.389(3) . ?
C41 C46 1.404(3) . ?
C46 C45 1.385(3) . ?
C46 H32A 0.9500 . ?
C45 C44 1.387(4) . ?
C45 H33A 0.9500 . ?
C44 C43 1.369(4) . ?
C44 H34A 0.9500 . ?
C43 C42 1.384(3) . ?
C43 H35A 0.9500 . ?
C42 H36A 0.9500 . ?
C31 C32 1.389(3) . ?
C31 C36 1.395(3) . ?
C32 C33 1.396(3) . ?
C32 H42A 0.9500 . ?
C33 C34 1.384(4) . ?
C33 H43A 0.9500 . ?
C34 C35 1.363(4) . ?
C34 H44A 0.9500 . ?
C35 C36 1.394(3) . ?
C35 H45A 0.9500 . ?
C36 H46A 0.9500 . ?
C21 C22 1.388(3) . ?
C21 C26 1.399(3) . ?
C22 C23 1.396(3) . ?
C22 H52A 0.9500 . ?
C23 C24 1.375(3) . ?
C23 H53A 0.9500 . ?
C24 C25 1.379(3) . ?
C24 H54A 0.9500 . ?
C25 C26 1.388(3) . ?
C25 H55A 0.9500 . ?
C26 H56A 0.9500 . ?
C11 C12 1.391(3) . ?
C11 C16 1.391(3) . ?
C12 C13 1.402(3) . ?
C12 H62A 0.9500 . ?
C13 C14 1.377(3) . ?
C13 H63A 0.9500 . ?
C14 C15 1.379(4) . ?
C14 H64A 0.9500 . ?
C15 C16 1.392(3) . ?
C15 H65A 0.9500 . ?
C16 H66A 0.9500 . ?
C71 C76 1.3918(11) . ?
C71 C72 1.3932(11) . ?
C71 H71A 0.9500 . ?
C72 C73 1.3934(11) . ?
C72 H72A 0.9500 . ?
C73 C74 1.3923(11) . ?
C73 H73A 0.9500 . ?
C74 C75 1.3916(11) . ?
C74 H74A 0.9500 . ?
C75 C76 1.3906(11) . ?
C75 H75A 0.9500 . ?
C76 H76A 0.9500 . ?
C81 C86 1.3931(11) . ?
C81 C82 1.3942(11) . ?
C81 H81A 0.9500 . ?
C82 C83 1.3931(12) . ?
C82 H82A 0.9500 . ?
C83 C84 1.3922(11) . ?
C83 H83A 0.9500 . ?
C84 C85 1.3922(11) . ?
C84 H84A 0.9500 . ?
C85 C86 1.3922(12) . ?
C85 H85A 0.9500 . ?
C86 H86A 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C66 Mg C2 90.70(9) . . ?
C66 Mg C1 122.17(10) . . ?
C2 Mg C1 114.40(9) . . ?
C66 Mg C1 109.02(10) . 3_666 ?
C2 Mg C1 115.70(9) . 3_666 ?
C1 Mg C1 105.01(9) . 3_666 ?
C66 Mg Mg 134.73(8) . 3_666 ?
C2 Mg Mg 134.08(7) . 3_666 ?
C1 Mg Mg 53.02(7) . 3_666 ?
C1 Mg Mg 51.99(7) 3_666 3_666 ?
C66 Mg P2 60.05(7) . . ?
C2 Mg P2 30.80(5) . . ?
C1 Mg P2 131.68(7) . . ?
C1 Mg P2 120.00(7) 3_666 . ?
Mg Mg P2 162.93(4) 3_666 . ?
C66 Mg H1C 100.2(7) . . ?
C2 Mg H1C 109.8(7) . . ?
C1 Mg H1C 23.6(7) . . ?
C1 Mg H1C 124.5(7) 3_666 . ?
Mg Mg H1C 73.8(7) 3_666 . ?
P2 Mg H1C 115.4(7) . . ?
C2 P2 C61 109.82(10) . . ?
C2 P2 C51 116.48(10) . . ?
C61 P2 C51 104.83(9) . . ?
C2 P2 C41 114.41(10) . . ?
C61 P2 C41 105.74(10) . . ?
C51 P2 C41 104.61(10) . . ?
C2 P2 Mg 41.55(7) . . ?
C61 P2 Mg 68.48(7) . . ?
C51 P2 Mg 132.34(7) . . ?
C41 P2 Mg 122.84(7) . . ?
C2 P1 C21 116.36(10) . . ?
C2 P1 C31 112.43(10) . . ?
C21 P1 C31 106.16(9) . . ?
C2 P1 C11 113.58(10) . . ?
C21 P1 C11 103.13(10) . . ?
C31 P1 C11 103.99(10) . . ?
Mg C1 Mg 75.00(9) . 3_666 ?
Mg C1 H1A 148(2) . . ?
Mg C1 H1A 78.1(19) 3_666 . ?
Mg C1 H1B 101.5(17) . . ?
Mg C1 H1B 114.0(18) 3_666 . ?
H1A C1 H1B 106(3) . . ?
Mg C1 H1C 86.3(17) . . ?
Mg C1 H1C 143.4(17) 3_666 . ?
H1A C1 H1C 106(3) . . ?
H1B C1 H1C 100(2) . . ?
P1 C2 P2 125.72(12) . . ?
P1 C2 Mg 124.94(11) . . ?
P2 C2 Mg 107.65(11) . . ?
C62 C61 C66 123.0(2) . . ?
C62 C61 P2 118.88(16) . . ?
C66 C61 P2 118.08(16) . . ?
C61 C66 C65 114.28(19) . . ?
C61 C66 Mg 113.39(16) . . ?
C65 C66 Mg 132.32(16) . . ?
C64 C65 C66 123.2(2) . . ?
C64 C65 H13A 118.4 . . ?
C66 C65 H13A 118.4 . . ?
C63 C64 C65 120.3(2) . . ?
C63 C64 H14A 119.9 . . ?
C65 C64 H14A 119.9 . . ?
C64 C63 C62 119.6(2) . . ?
C64 C63 H15A 120.2 . . ?
C62 C63 H15A 120.2 . . ?
C63 C62 C61 119.6(2) . . ?
C63 C62 H16A 120.2 . . ?
C61 C62 H16A 120.2 . . ?
C52 C51 C56 118.99(19) . . ?
C52 C51 P2 124.51(16) . . ?
C56 C51 P2 116.36(16) . . ?
C55 C56 C51 120.8(2) . . ?
C55 C56 H22A 119.6 . . ?
C51 C56 H22A 119.6 . . ?
C54 C55 C56 119.7(2) . . ?
C54 C55 H23A 120.1 . . ?
C56 C55 H23A 120.1 . . ?
C53 C54 C55 120.0(2) . . ?
C53 C54 H24A 120.0 . . ?
C55 C54 H24A 120.0 . . ?
C54 C53 C52 120.8(2) . . ?
C54 C53 H25A 119.6 . . ?
C52 C53 H25A 119.6 . . ?
C53 C52 C51 119.7(2) . . ?
C53 C52 H26A 120.2 . . ?
C51 C52 H26A 120.2 . . ?
C42 C41 C46 118.5(2) . . ?
C42 C41 P2 117.85(16) . . ?
C46 C41 P2 123.62(17) . . ?
C45 C46 C41 120.3(2) . . ?
C45 C46 H32A 119.9 . . ?
C41 C46 H32A 119.9 . . ?
C46 C45 C44 119.9(2) . . ?
C46 C45 H33A 120.0 . . ?
C44 C45 H33A 120.0 . . ?
C43 C44 C45 120.2(2) . . ?
C43 C44 H34A 119.9 . . ?
C45 C44 H34A 119.9 . . ?
C44 C43 C42 120.4(2) . . ?
C44 C43 H35A 119.8 . . ?
C42 C43 H35A 119.8 . . ?
C43 C42 C41 120.7(2) . . ?
C43 C42 H36A 119.7 . . ?
C41 C42 H36A 119.7 . . ?
C32 C31 C36 118.5(2) . . ?
C32 C31 P1 124.08(17) . . ?
C36 C31 P1 117.29(16) . . ?
C31 C32 C33 120.2(2) . . ?
C31 C32 H42A 119.9 . . ?
C33 C32 H42A 119.9 . . ?
C34 C33 C32 120.3(2) . . ?
C34 C33 H43A 119.8 . . ?
C32 C33 H43A 119.8 . . ?
C35 C34 C33 120.0(2) . . ?
C35 C34 H44A 120.0 . . ?
C33 C34 H44A 120.0 . . ?
C34 C35 C36 120.2(2) . . ?
C34 C35 H45A 119.9 . . ?
C36 C35 H45A 119.9 . . ?
C35 C36 C31 120.8(2) . . ?
C35 C36 H46A 119.6 . . ?
C31 C36 H46A 119.6 . . ?
C22 C21 C26 118.99(19) . . ?
C22 C21 P1 123.44(16) . . ?
C26 C21 P1 117.32(16) . . ?
C21 C22 C23 119.9(2) . . ?
C21 C22 H52A 120.0 . . ?
C23 C22 H52A 120.0 . . ?
C24 C23 C22 120.5(2) . . ?
C24 C23 H53A 119.7 . . ?
C22 C23 H53A 119.7 . . ?
C23 C24 C25 120.1(2) . . ?
C23 C24 H54A 120.0 . . ?
C25 C24 H54A 120.0 . . ?
C24 C25 C26 120.0(2) . . ?
C24 C25 H55A 120.0 . . ?
C26 C25 H55A 120.0 . . ?
C25 C26 C21 120.4(2) . . ?
C25 C26 H56A 119.8 . . ?
C21 C26 H56A 119.8 . . ?
C12 C11 C16 118.7(2) . . ?
C12 C11 P1 121.12(16) . . ?
C16 C11 P1 120.19(17) . . ?
C11 C12 C13 120.3(2) . . ?
C11 C12 H62A 119.8 . . ?
C13 C12 H62A 119.8 . . ?
C14 C13 C12 120.1(2) . . ?
C14 C13 H63A 119.9 . . ?
C12 C13 H63A 119.9 . . ?
C13 C14 C15 120.0(2) . . ?
C13 C14 H64A 120.0 . . ?
C15 C14 H64A 120.0 . . ?
C14 C15 C16 120.1(2) . . ?
C14 C15 H65A 119.9 . . ?
C16 C15 H65A 119.9 . . ?
C11 C16 C15 120.7(2) . . ?
C11 C16 H66A 119.6 . . ?
C15 C16 H66A 119.6 . . ?
C76 C71 C72 120.6(3) . . ?
C76 C71 H71A 119.7 . . ?
C72 C71 H71A 119.7 . . ?
C73 C72 C71 119.9(3) . . ?
C73 C72 H72A 120.0 . . ?
C71 C72 H72A 120.0 . . ?
C74 C73 C72 119.8(3) . . ?
C74 C73 H73A 120.1 . . ?
C72 C73 H73A 120.1 . . ?
C75 C74 C73 119.6(3) . . ?
C75 C74 H74A 120.2 . . ?
C73 C74 H74A 120.2 . . ?
C76 C75 C74 121.1(3) . . ?
C76 C75 H75A 119.4 . . ?
C74 C75 H75A 119.4 . . ?
C71 C76 C75 118.9(3) . . ?
C71 C76 H76A 120.6 . . ?
C75 C76 H76A 120.6 . . ?
C86 C81 C82 120.4(3) . . ?
C86 C81 H81A 119.8 . . ?
C82 C81 H81A 119.8 . . ?
C83 C82 C81 119.6(3) . . ?
C83 C82 H82A 120.2 . . ?
C81 C82 H82A 120.2 . . ?
C84 C83 C82 119.6(3) . . ?
C84 C83 H83A 120.2 . . ?
C82 C83 H83A 120.2 . . ?
C85 C84 C83 121.2(3) . . ?
C85 C84 H84A 119.4 . . ?
C83 C84 H84A 119.4 . . ?
C84 C85 C86 118.9(3) . . ?
C84 C85 H85A 120.6 . . ?
C86 C85 H85A 120.6 . . ?
C85 C86 C81 120.3(3) . . ?
C85 C86 H86A 119.8 . . ?
C81 C86 H86A 119.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C21 P1 C2 P2 -10.21(19) . . . . ?
C31 P1 C2 P2 112.51(15) . . . . ?
C11 P1 C2 P2 -129.75(14) . . . . ?
C21 P1 C2 Mg -173.53(11) . . . . ?
C31 P1 C2 Mg -50.81(16) . . . . ?
C11 P1 C2 Mg 66.94(15) . . . . ?
C61 P2 C2 P1 -159.69(13) . . . . ?
C51 P2 C2 P1 -40.78(18) . . . . ?
C41 P2 C2 P1 81.60(17) . . . . ?
Mg P2 C2 P1 -165.7(2) . . . . ?
C61 P2 C2 Mg 6.01(13) . . . . ?
C51 P2 C2 Mg 124.92(10) . . . . ?
C41 P2 C2 Mg -112.70(11) . . . . ?
C2 P2 C61 C62 175.27(17) . . . . ?
C51 P2 C61 C62 49.4(2) . . . . ?
C41 P2 C61 C62 -60.81(19) . . . . ?
Mg P2 C61 C62 179.55(19) . . . . ?
C2 P2 C61 C66 -3.8(2) . . . . ?
C51 P2 C61 C66 -129.68(17) . . . . ?
C41 P2 C61 C66 120.09(17) . . . . ?
Mg P2 C61 C66 0.45(14) . . . . ?
C62 C61 C66 C65 1.0(3) . . . . ?
P2 C61 C66 C65 -179.97(16) . . . . ?
C62 C61 C66 Mg -179.73(17) . . . . ?
P2 C61 C66 Mg -0.7(2) . . . . ?
C61 C66 C65 C64 -1.5(3) . . . . ?
Mg C66 C65 C64 179.34(18) . . . . ?
C66 C65 C64 C63 1.1(4) . . . . ?
C65 C64 C63 C62 0.0(4) . . . . ?
C64 C63 C62 C61 -0.5(4) . . . . ?
C66 C61 C62 C63 0.0(3) . . . . ?
P2 C61 C62 C63 -179.05(18) . . . . ?
C2 P2 C51 C52 102.50(19) . . . . ?
C61 P2 C51 C52 -135.92(18) . . . . ?
C41 P2 C51 C52 -24.9(2) . . . . ?
Mg P2 C51 C52 149.87(14) . . . . ?
C2 P2 C51 C56 -73.08(19) . . . . ?
C61 P2 C51 C56 48.51(18) . . . . ?
C41 P2 C51 C56 159.55(16) . . . . ?
Mg P2 C51 C56 -25.7(2) . . . . ?
C52 C51 C56 C55 0.0(3) . . . . ?
P2 C51 C56 C55 175.85(17) . . . . ?
C51 C56 C55 C54 0.8(3) . . . . ?
C56 C55 C54 C53 -1.3(4) . . . . ?
C55 C54 C53 C52 0.9(3) . . . . ?
C54 C53 C52 C51 0.0(3) . . . . ?
C56 C51 C52 C53 -0.4(3) . . . . ?
P2 C51 C52 C53 -175.91(16) . . . . ?
C2 P2 C41 C42 11.0(2) . . . . ?
C61 P2 C41 C42 -109.99(18) . . . . ?
C51 P2 C41 C42 139.63(17) . . . . ?
Mg P2 C41 C42 -35.8(2) . . . . ?
C2 P2 C41 C46 -169.20(18) . . . . ?
C61 P2 C41 C46 69.8(2) . . . . ?
C51 P2 C41 C46 -40.6(2) . . . . ?
Mg P2 C41 C46 144.06(17) . . . . ?
C42 C41 C46 C45 0.6(3) . . . . ?
P2 C41 C46 C45 -179.20(19) . . . . ?
C41 C46 C45 C44 -1.3(4) . . . . ?
C46 C45 C44 C43 0.8(4) . . . . ?
C45 C44 C43 C42 0.3(4) . . . . ?
C44 C43 C42 C41 -1.0(4) . . . . ?
C46 C41 C42 C43 0.5(3) . . . . ?
P2 C41 C42 C43 -179.64(17) . . . . ?
C2 P1 C31 C32 126.60(19) . . . . ?
C21 P1 C31 C32 -105.1(2) . . . . ?
C11 P1 C31 C32 3.3(2) . . . . ?
C2 P1 C31 C36 -48.51(19) . . . . ?
C21 P1 C31 C36 79.79(18) . . . . ?
C11 P1 C31 C36 -171.80(17) . . . . ?
C36 C31 C32 C33 -1.5(3) . . . . ?
P1 C31 C32 C33 -176.56(19) . . . . ?
C31 C32 C33 C34 0.5(4) . . . . ?
C32 C33 C34 C35 0.0(4) . . . . ?
C33 C34 C35 C36 0.6(4) . . . . ?
C34 C35 C36 C31 -1.7(4) . . . . ?
C32 C31 C36 C35 2.1(3) . . . . ?
P1 C31 C36 C35 177.51(17) . . . . ?
C2 P1 C21 C22 106.76(19) . . . . ?
C31 P1 C21 C22 -19.2(2) . . . . ?
C11 P1 C21 C22 -128.20(18) . . . . ?
C2 P1 C21 C26 -67.52(19) . . . . ?
C31 P1 C21 C26 166.55(16) . . . . ?
C11 P1 C21 C26 57.52(18) . . . . ?
C26 C21 C22 C23 0.6(3) . . . . ?
P1 C21 C22 C23 -173.58(16) . . . . ?
C21 C22 C23 C24 0.6(3) . . . . ?
C22 C23 C24 C25 -1.2(3) . . . . ?
C23 C24 C25 C26 0.6(4) . . . . ?
C24 C25 C26 C21 0.6(3) . . . . ?
C22 C21 C26 C25 -1.2(3) . . . . ?
P1 C21 C26 C25 173.34(17) . . . . ?
C2 P1 C11 C12 173.67(16) . . . . ?
C21 P1 C11 C12 46.86(19) . . . . ?
C31 P1 C11 C12 -63.79(19) . . . . ?
C2 P1 C11 C16 -7.6(2) . . . . ?
C21 P1 C11 C16 -134.41(17) . . . . ?
C31 P1 C11 C16 114.95(17) . . . . ?
C16 C11 C12 C13 -0.9(3) . . . . ?
P1 C11 C12 C13 177.82(16) . . . . ?
C11 C12 C13 C14 0.2(3) . . . . ?
C12 C13 C14 C15 0.7(3) . . . . ?
C13 C14 C15 C16 -0.9(3) . . . . ?
C12 C11 C16 C15 0.8(3) . . . . ?
P1 C11 C16 C15 -177.97(17) . . . . ?
C14 C15 C16 C11 0.1(3) . . . . ?
C76 C71 C72 C73 -2.3(6) . . . . ?
C71 C72 C73 C74 2.8(6) . . . . ?
C72 C73 C74 C75 -1.0(5) . . . . ?
C73 C74 C75 C76 -1.3(5) . . . . ?
C72 C71 C76 C75 0.0(5) . . . . ?
C74 C75 C76 C71 1.8(5) . . . . ?
C86 C81 C82 C83 -1.1(5) . . . . ?
C81 C82 C83 C84 0.9(5) . . . . ?
C82 C83 C84 C85 0.3(5) . . . . ?
C83 C84 C85 C86 -1.3(5) . . . . ?
C84 C85 C86 C81 1.0(5) . . . . ?
C82 C81 C86 C85 0.1(5) . . . . ?

_refine_diff_density_max         0.511
_refine_diff_density_min         -0.360
_refine_diff_density_rms         0.071

####################################################################### 
# 
# 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_CP2ZnMe
_database_code_depnum_ccdc_archive 'CCDC 1897059'
loop_
_audit_author_name
_audit_author_address
'Gerard Parkin'
;Columbia University
United States of America
;
_audit_update_record             
;
2019-02-13 deposited with the CCDC.	2019-04-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C44 H38 P2 Zn'
_chemical_formula_weight         694.05

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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   9.8391(4)
_cell_length_b                   10.8636(5)
_cell_length_c                   18.2683(8)
_cell_angle_alpha                84.5871(7)
_cell_angle_beta                 79.0720(7)
_cell_angle_gamma                68.9662(7)
_cell_volume                     1788.77(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    130(2)
_cell_measurement_reflns_used    9891
_cell_measurement_theta_min      2.25
_cell_measurement_theta_max      31.71

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.289
_exptl_crystal_F_000             724
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    0.806
_shelx_estimated_absorpt_T_min   0.849
_shelx_estimated_absorpt_T_max   0.984
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.6652
_exptl_absorpt_correction_T_max  0.7463
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      130(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            31819
_diffrn_reflns_av_unetI/netI     0.0698
_diffrn_reflns_av_R_equivalents  0.0519
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.009
_diffrn_reflns_theta_max         31.780
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             12057
_reflns_number_gt                8311
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0601P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12057
_refine_ls_number_parameters     425
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0844
_refine_ls_R_factor_gt           0.0513
_refine_ls_wR_factor_ref         0.1442
_refine_ls_wR_factor_gt          0.1305
_refine_ls_goodness_of_fit_ref   1.176
_refine_ls_restrained_S_all      1.176
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn Zn 0.69736(3) 0.53795(3) 0.15595(2) 0.02426(9) Uani 1 1 d . . . . .
P1 P 0.96053(6) 0.45824(5) 0.25569(3) 0.01336(11) Uani 1 1 d . . . . .
P2 P 0.85519(6) 0.25462(5) 0.20650(3) 0.01346(11) Uani 1 1 d . . . . .
C1 C 0.8466(2) 0.4079(2) 0.21898(12) 0.0160(4) Uani 1 1 d . . . . .
C2 C 0.6684(3) 0.7274(3) 0.13693(19) 0.0449(8) Uani 1 1 d . . . . .
H2A H 0.5901 0.7672 0.1068 0.067 Uiso 1 1 calc R U . . .
H2B H 0.7605 0.7367 0.1101 0.067 Uiso 1 1 calc R U . . .
H2C H 0.6402 0.7721 0.1845 0.067 Uiso 1 1 calc R U . . .
C11 C 0.8657(2) 0.5627(2) 0.33584(11) 0.0154(4) Uani 1 1 d . . . . .
C12 C 0.9421(2) 0.5783(2) 0.38969(12) 0.0183(4) Uani 1 1 d . . . . .
H12A H 1.0468 0.5403 0.3828 0.022 Uiso 1 1 calc R U . . .
C13 C 0.8650(3) 0.6494(2) 0.45321(12) 0.0201(4) Uani 1 1 d . . . . .
H13A H 0.9171 0.6587 0.4899 0.024 Uiso 1 1 calc R U . . .
C14 C 0.7135(3) 0.7065(2) 0.46323(12) 0.0228(5) Uani 1 1 d . . . . .
H14A H 0.6612 0.7540 0.5070 0.027 Uiso 1 1 calc R U . . .
C15 C 0.6368(3) 0.6945(2) 0.40924(14) 0.0255(5) Uani 1 1 d . . . . .
H15A H 0.5325 0.7361 0.4155 0.031 Uiso 1 1 calc R U . . .
C16 C 0.7128(2) 0.6217(2) 0.34613(13) 0.0212(5) Uani 1 1 d . . . . .
H16A H 0.6600 0.6122 0.3098 0.025 Uiso 1 1 calc R U . . .
C21 C 1.0433(2) 0.5548(2) 0.18722(12) 0.0163(4) Uani 1 1 d . . . . .
C22 C 1.0821(2) 0.5138(2) 0.11371(12) 0.0215(5) Uani 1 1 d . . . . .
H22A H 1.0662 0.4375 0.1015 0.026 Uiso 1 1 calc R U . . .
C23 C 1.1438(3) 0.5838(3) 0.05819(13) 0.0262(5) Uani 1 1 d . . . . .
H23A H 1.1728 0.5537 0.0085 0.031 Uiso 1 1 calc R U . . .
C24 C 1.1630(3) 0.6976(2) 0.07500(13) 0.0247(5) Uani 1 1 d . . . . .
H24A H 1.2039 0.7462 0.0369 0.030 Uiso 1 1 calc R U . . .
C25 C 1.1225(3) 0.7400(3) 0.14752(14) 0.0292(5) Uani 1 1 d . . . . .
H25A H 1.1347 0.8184 0.1592 0.035 Uiso 1 1 calc R U . . .
C26 C 1.0637(3) 0.6681(2) 0.20371(13) 0.0244(5) Uani 1 1 d . . . . .
H26A H 1.0376 0.6970 0.2536 0.029 Uiso 1 1 calc R U . . .
C31 C 1.1118(2) 0.3316(2) 0.29373(11) 0.0151(4) Uani 1 1 d . . . . .
C32 C 1.0758(2) 0.2570(2) 0.35619(12) 0.0175(4) Uani 1 1 d . . . . .
H32A H 0.9756 0.2768 0.3791 0.021 Uiso 1 1 calc R U . . .
C33 C 1.1862(3) 0.1539(2) 0.38482(13) 0.0228(5) Uani 1 1 d . . . . .
H33A H 1.1612 0.1032 0.4270 0.027 Uiso 1 1 calc R U . . .
C34 C 1.3332(3) 0.1253(2) 0.35153(14) 0.0272(5) Uani 1 1 d . . . . .
H34A H 1.4086 0.0543 0.3705 0.033 Uiso 1 1 calc R U . . .
C35 C 1.3690(3) 0.2005(3) 0.29082(14) 0.0289(6) Uani 1 1 d . . . . .
H35A H 1.4696 0.1817 0.2688 0.035 Uiso 1 1 calc R U . . .
C36 C 1.2591(2) 0.3041(2) 0.26135(13) 0.0216(5) Uani 1 1 d . . . . .
H36A H 1.2848 0.3551 0.2196 0.026 Uiso 1 1 calc R U . . .
C41 C 1.0293(2) 0.1429(2) 0.15761(11) 0.0155(4) Uani 1 1 d . . . . .
C42 C 1.0504(3) 0.1383(2) 0.08043(13) 0.0250(5) Uani 1 1 d . . . . .
H42A H 0.9712 0.1855 0.0545 0.030 Uiso 1 1 calc R U . . .
C43 C 1.1875(3) 0.0645(3) 0.04080(14) 0.0323(6) Uani 1 1 d . . . . .
H43A H 1.2012 0.0611 -0.0120 0.039 Uiso 1 1 calc R U . . .
C44 C 1.3031(3) -0.0036(2) 0.07832(14) 0.0261(5) Uani 1 1 d . . . . .
H44A H 1.3961 -0.0545 0.0514 0.031 Uiso 1 1 calc R U . . .
C45 C 1.2837(2) 0.0024(2) 0.15526(13) 0.0218(5) Uani 1 1 d . . . . .
H45A H 1.3638 -0.0431 0.1809 0.026 Uiso 1 1 calc R U . . .
C46 C 1.1470(2) 0.0748(2) 0.19489(12) 0.0176(4) Uani 1 1 d . . . . .
H46A H 1.1338 0.0780 0.2476 0.021 Uiso 1 1 calc R U . . .
C51 C 0.8105(2) 0.1630(2) 0.29079(11) 0.0163(4) Uani 1 1 d . . . . .
C52 C 0.7220(2) 0.2351(2) 0.35259(12) 0.0200(4) Uani 1 1 d . . . . .
H52A H 0.6932 0.3285 0.3508 0.024 Uiso 1 1 calc R U . . .
C53 C 0.6761(3) 0.1714(3) 0.41636(13) 0.0253(5) Uani 1 1 d . . . . .
H53A H 0.6176 0.2211 0.4585 0.030 Uiso 1 1 calc R U . . .
C54 C 0.7153(3) 0.0350(3) 0.41886(14) 0.0321(6) Uani 1 1 d . . . . .
H54A H 0.6827 -0.0084 0.4625 0.039 Uiso 1 1 calc R U . . .
C55 C 0.8019(3) -0.0379(3) 0.35762(16) 0.0368(7) Uani 1 1 d . . . . .
H55A H 0.8285 -0.1311 0.3592 0.044 Uiso 1 1 calc R U . . .
C56 C 0.8494(3) 0.0260(2) 0.29415(14) 0.0273(5) Uani 1 1 d . . . . .
H56A H 0.9092 -0.0241 0.2524 0.033 Uiso 1 1 calc R U . . .
C61 C 0.7140(2) 0.2674(2) 0.15206(11) 0.0180(4) Uani 1 1 d . . . . .
C62 C 0.6884(3) 0.1542(3) 0.13721(13) 0.0259(5) Uani 1 1 d . . . . .
H65A H 0.7474 0.0694 0.1534 0.031 Uiso 1 1 calc R U . . .
C63 C 0.5741(3) 0.1685(3) 0.09806(14) 0.0342(6) Uani 1 1 d . . . . .
H64A H 0.5546 0.0931 0.0874 0.041 Uiso 1 1 calc R U . . .
C64 C 0.4899(3) 0.2930(3) 0.07489(14) 0.0375(7) Uani 1 1 d . . . . .
H63A H 0.4119 0.3027 0.0485 0.045 Uiso 1 1 calc R U . . .
C65 C 0.5176(3) 0.4027(3) 0.08960(13) 0.0300(6) Uani 1 1 d . . . . .
H62A H 0.4582 0.4869 0.0729 0.036 Uiso 1 1 calc R U . . .
C66 C 0.6316(2) 0.3946(3) 0.12881(12) 0.0223(5) Uani 1 1 d . . . . .
C71 C 0.3285(4) 0.6932(4) 0.29885(18) 0.0468(8) Uani 1 1 d . . . . .
H71A H 0.3517 0.7197 0.2484 0.056 Uiso 1 1 calc R U . . .
C72 C 0.2392(4) 0.7865(3) 0.3502(2) 0.0503(9) Uani 1 1 d . . . . .
H72A H 0.1999 0.8765 0.3348 0.060 Uiso 1 1 calc R U . . .
C73 C 0.2068(3) 0.7486(3) 0.42428(19) 0.0405(7) Uani 1 1 d . . . . .
H73A H 0.1453 0.8122 0.4599 0.049 Uiso 1 1 calc R U . . .
C74 C 0.2657(3) 0.6163(3) 0.44572(16) 0.0349(6) Uani 1 1 d . . . . .
H74A H 0.2459 0.5892 0.4964 0.042 Uiso 1 1 calc R U . . .
C75 C 0.3523(3) 0.5251(3) 0.39348(16) 0.0340(6) Uani 1 1 d . . . . .
H75A H 0.3911 0.4347 0.4081 0.041 Uiso 1 1 calc R U . . .
C76 C 0.3838(3) 0.5631(3) 0.32008(16) 0.0361(6) Uani 1 1 d . . . . .
H76A H 0.4437 0.4992 0.2843 0.043 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn C2 1.980(3) . ?
Zn C66 2.020(3) . ?
Zn C1 2.079(2) . ?
P1 C1 1.673(2) . ?
P1 C21 1.819(2) . ?
P1 C31 1.825(2) . ?
P1 C11 1.827(2) . ?
P2 C1 1.672(2) . ?
P2 C61 1.816(2) . ?
P2 C51 1.823(2) . ?
P2 C41 1.826(2) . ?
C11 C16 1.390(3) . ?
C11 C12 1.402(3) . ?
C12 C13 1.390(3) . ?
C13 C14 1.377(3) . ?
C14 C15 1.391(3) . ?
C15 C16 1.391(3) . ?
C21 C26 1.384(3) . ?
C21 C22 1.394(3) . ?
C22 C23 1.388(3) . ?
C23 C24 1.386(3) . ?
C24 C25 1.382(3) . ?
C25 C26 1.395(3) . ?
C31 C36 1.392(3) . ?
C31 C32 1.401(3) . ?
C32 C33 1.392(3) . ?
C33 C34 1.392(3) . ?
C34 C35 1.382(4) . ?
C35 C36 1.400(3) . ?
C41 C42 1.389(3) . ?
C41 C46 1.394(3) . ?
C42 C43 1.396(3) . ?
C43 C44 1.381(4) . ?
C44 C45 1.387(3) . ?
C45 C46 1.389(3) . ?
C51 C56 1.395(3) . ?
C51 C52 1.397(3) . ?
C52 C53 1.383(3) . ?
C53 C54 1.389(4) . ?
C54 C55 1.388(4) . ?
C55 C56 1.385(3) . ?
C61 C62 1.400(3) . ?
C61 C66 1.401(3) . ?
C62 C63 1.399(3) . ?
C63 C64 1.384(4) . ?
C64 C65 1.375(4) . ?
C65 C66 1.414(3) . ?
C71 C76 1.367(4) . ?
C71 C72 1.381(5) . ?
C72 C73 1.389(5) . ?
C73 C74 1.392(4) . ?
C74 C75 1.372(4) . ?
C75 C76 1.376(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
C2 Zn C66 141.81(12) . . ?
C2 Zn C1 125.43(12) . . ?
C66 Zn C1 92.67(9) . . ?
C1 P1 C21 110.56(10) . . ?
C1 P1 C31 117.42(10) . . ?
C21 P1 C31 106.76(10) . . ?
C1 P1 C11 112.49(10) . . ?
C21 P1 C11 106.83(10) . . ?
C31 P1 C11 101.95(9) . . ?
C1 P2 C61 107.43(11) . . ?
C1 P2 C51 115.78(10) . . ?
C61 P2 C51 103.87(10) . . ?
C1 P2 C41 117.00(10) . . ?
C61 P2 C41 106.74(10) . . ?
C51 P2 C41 104.94(10) . . ?
P2 C1 P1 129.42(13) . . ?
P2 C1 Zn 108.41(10) . . ?
P1 C1 Zn 120.54(11) . . ?
C16 C11 C12 119.1(2) . . ?
C16 C11 P1 119.16(16) . . ?
C12 C11 P1 121.66(16) . . ?
C13 C12 C11 120.1(2) . . ?
C14 C13 C12 120.4(2) . . ?
C13 C14 C15 120.0(2) . . ?
C14 C15 C16 120.0(2) . . ?
C11 C16 C15 120.4(2) . . ?
C26 C21 C22 119.1(2) . . ?
C26 C21 P1 123.70(17) . . ?
C22 C21 P1 117.19(16) . . ?
C23 C22 C21 120.4(2) . . ?
C24 C23 C22 120.2(2) . . ?
C25 C24 C23 119.6(2) . . ?
C24 C25 C26 120.3(2) . . ?
C21 C26 C25 120.4(2) . . ?
C36 C31 C32 119.6(2) . . ?
C36 C31 P1 122.45(17) . . ?
C32 C31 P1 117.92(15) . . ?
C33 C32 C31 120.4(2) . . ?
C34 C33 C32 119.9(2) . . ?
C35 C34 C33 119.8(2) . . ?
C34 C35 C36 120.9(2) . . ?
C31 C36 C35 119.5(2) . . ?
C42 C41 C46 119.3(2) . . ?
C42 C41 P2 118.95(17) . . ?
C46 C41 P2 121.34(16) . . ?
C41 C42 C43 120.3(2) . . ?
C44 C43 C42 120.0(2) . . ?
C43 C44 C45 120.1(2) . . ?
C44 C45 C46 120.1(2) . . ?
C45 C46 C41 120.3(2) . . ?
C56 C51 C52 118.8(2) . . ?
C56 C51 P2 123.14(17) . . ?
C52 C51 P2 117.81(16) . . ?
C53 C52 C51 120.5(2) . . ?
C52 C53 C54 120.1(2) . . ?
C55 C54 C53 120.1(2) . . ?
C56 C55 C54 119.7(2) . . ?
C55 C56 C51 120.8(2) . . ?
C62 C61 C66 123.1(2) . . ?
C62 C61 P2 120.22(18) . . ?
C66 C61 P2 116.64(17) . . ?
C63 C62 C61 118.7(3) . . ?
C64 C63 C62 119.6(3) . . ?
C65 C64 C63 120.7(2) . . ?
C64 C65 C66 122.2(3) . . ?
C61 C66 C65 115.6(2) . . ?
C61 C66 Zn 114.17(15) . . ?
C65 C66 Zn 130.2(2) . . ?
C76 C71 C72 120.5(3) . . ?
C71 C72 C73 120.0(3) . . ?
C72 C73 C74 119.2(3) . . ?
C75 C74 C73 119.8(3) . . ?
C74 C75 C76 120.8(3) . . ?
C71 C76 C75 119.8(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C61 P2 C1 P1 -172.02(15) . . . . ?
C51 P2 C1 P1 72.48(19) . . . . ?
C41 P2 C1 P1 -52.1(2) . . . . ?
C61 P2 C1 Zn -6.80(13) . . . . ?
C51 P2 C1 Zn -122.30(11) . . . . ?
C41 P2 C1 Zn 113.12(11) . . . . ?
C21 P1 C1 P2 118.56(16) . . . . ?
C31 P1 C1 P2 -4.2(2) . . . . ?
C11 P1 C1 P2 -122.10(16) . . . . ?
C21 P1 C1 Zn -45.12(15) . . . . ?
C31 P1 C1 Zn -167.92(10) . . . . ?
C11 P1 C1 Zn 74.22(14) . . . . ?
C1 P1 C11 C16 -18.3(2) . . . . ?
C21 P1 C11 C16 103.15(19) . . . . ?
C31 P1 C11 C16 -145.02(18) . . . . ?
C1 P1 C11 C12 157.68(17) . . . . ?
C21 P1 C11 C12 -80.83(19) . . . . ?
C31 P1 C11 C12 31.01(19) . . . . ?
C16 C11 C12 C13 1.5(3) . . . . ?
P1 C11 C12 C13 -174.53(16) . . . . ?
C11 C12 C13 C14 -0.9(3) . . . . ?
C12 C13 C14 C15 -0.8(3) . . . . ?
C13 C14 C15 C16 1.9(4) . . . . ?
C12 C11 C16 C15 -0.4(3) . . . . ?
P1 C11 C16 C15 175.72(18) . . . . ?
C14 C15 C16 C11 -1.3(4) . . . . ?
C1 P1 C21 C26 139.3(2) . . . . ?
C31 P1 C21 C26 -91.9(2) . . . . ?
C11 P1 C21 C26 16.6(2) . . . . ?
C1 P1 C21 C22 -38.1(2) . . . . ?
C31 P1 C21 C22 90.71(18) . . . . ?
C11 P1 C21 C22 -160.80(17) . . . . ?
C26 C21 C22 C23 1.6(3) . . . . ?
P1 C21 C22 C23 179.05(18) . . . . ?
C21 C22 C23 C24 -2.0(4) . . . . ?
C22 C23 C24 C25 0.9(4) . . . . ?
C23 C24 C25 C26 0.6(4) . . . . ?
C22 C21 C26 C25 0.0(4) . . . . ?
P1 C21 C26 C25 -177.36(19) . . . . ?
C24 C25 C26 C21 -1.0(4) . . . . ?
C1 P1 C31 C36 112.30(19) . . . . ?
C21 P1 C31 C36 -12.4(2) . . . . ?
C11 P1 C31 C36 -124.31(18) . . . . ?
C1 P1 C31 C32 -65.21(19) . . . . ?
C21 P1 C31 C32 170.08(16) . . . . ?
C11 P1 C31 C32 58.19(18) . . . . ?
C36 C31 C32 C33 -1.4(3) . . . . ?
P1 C31 C32 C33 176.16(16) . . . . ?
C31 C32 C33 C34 0.4(3) . . . . ?
C32 C33 C34 C35 0.9(4) . . . . ?
C33 C34 C35 C36 -1.1(4) . . . . ?
C32 C31 C36 C35 1.2(3) . . . . ?
P1 C31 C36 C35 -176.29(18) . . . . ?
C34 C35 C36 C31 0.1(4) . . . . ?
C1 P2 C41 C42 -89.3(2) . . . . ?
C61 P2 C41 C42 31.0(2) . . . . ?
C51 P2 C41 C42 140.80(18) . . . . ?
C1 P2 C41 C46 82.8(2) . . . . ?
C61 P2 C41 C46 -156.87(18) . . . . ?
C51 P2 C41 C46 -47.0(2) . . . . ?
C46 C41 C42 C43 1.0(4) . . . . ?
P2 C41 C42 C43 173.3(2) . . . . ?
C41 C42 C43 C44 -0.4(4) . . . . ?
C42 C43 C44 C45 -0.7(4) . . . . ?
C43 C44 C45 C46 1.2(4) . . . . ?
C44 C45 C46 C41 -0.6(3) . . . . ?
C42 C41 C46 C45 -0.4(3) . . . . ?
P2 C41 C46 C45 -172.59(16) . . . . ?
C1 P2 C51 C56 -162.13(19) . . . . ?
C61 P2 C51 C56 80.4(2) . . . . ?
C41 P2 C51 C56 -31.5(2) . . . . ?
C1 P2 C51 C52 23.6(2) . . . . ?
C61 P2 C51 C52 -93.86(18) . . . . ?
C41 P2 C51 C52 154.24(17) . . . . ?
C56 C51 C52 C53 1.1(3) . . . . ?
P2 C51 C52 C53 175.58(17) . . . . ?
C51 C52 C53 C54 -1.3(3) . . . . ?
C52 C53 C54 C55 0.7(4) . . . . ?
C53 C54 C55 C56 0.2(4) . . . . ?
C54 C55 C56 C51 -0.4(4) . . . . ?
C52 C51 C56 C55 -0.3(4) . . . . ?
P2 C51 C56 C55 -174.4(2) . . . . ?
C1 P2 C61 C62 -175.61(17) . . . . ?
C51 P2 C61 C62 -52.44(19) . . . . ?
C41 P2 C61 C62 58.14(19) . . . . ?
C1 P2 C61 C66 2.37(19) . . . . ?
C51 P2 C61 C66 125.54(17) . . . . ?
C41 P2 C61 C66 -123.88(17) . . . . ?
C66 C61 C62 C63 -0.8(3) . . . . ?
P2 C61 C62 C63 177.07(17) . . . . ?
C61 C62 C63 C64 0.2(3) . . . . ?
C62 C63 C64 C65 0.3(4) . . . . ?
C63 C64 C65 C66 -0.2(4) . . . . ?
C62 C61 C66 C65 0.8(3) . . . . ?
P2 C61 C66 C65 -177.07(16) . . . . ?
C62 C61 C66 Zn -178.44(16) . . . . ?
P2 C61 C66 Zn 3.6(2) . . . . ?
C64 C65 C66 C61 -0.3(3) . . . . ?
C64 C65 C66 Zn 178.82(18) . . . . ?
C76 C71 C72 C73 1.0(5) . . . . ?
C71 C72 C73 C74 0.1(4) . . . . ?
C72 C73 C74 C75 -1.1(4) . . . . ?
C73 C74 C75 C76 0.9(4) . . . . ?
C72 C71 C76 C75 -1.2(4) . . . . ?
C74 C75 C76 C71 0.2(4) . . . . ?

_refine_diff_density_max         0.676
_refine_diff_density_min         -0.884
_refine_diff_density_rms         0.091

####################################################################### 
# 
# 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_znntmsdgs2
_database_code_depnum_ccdc_archive 'CCDC 1897060'
loop_
_audit_author_name
_audit_author_address
'Gerard Parkin'
;Columbia University
United States of America
;
_audit_update_record             
;
2019-02-13 deposited with the CCDC.	2019-04-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C55 H59 N P2 Si2 Zn'
_chemical_formula_weight         917.52

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

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

_cell_length_a                   12.8053(19)
_cell_length_b                   22.212(3)
_cell_length_c                   18.064(3)
_cell_angle_alpha                90
_cell_angle_beta                 105.577(2)
_cell_angle_gamma                90
_cell_volume                     4949.4(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    230(2)
_cell_measurement_reflns_used    9964
_cell_measurement_theta_min      2.18
_cell_measurement_theta_max      24.90

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.231
_exptl_crystal_F_000             1936
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    0.646
_shelx_estimated_absorpt_T_min   0.904
_shelx_estimated_absorpt_T_max   0.962
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.6828
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      230(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            81161
_diffrn_reflns_av_unetI/netI     0.1341
_diffrn_reflns_av_R_equivalents  0.1599
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.487
_diffrn_reflns_theta_max         30.631
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             15212
_reflns_number_gt                7119
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0430P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         15212
_refine_ls_number_parameters     633
_refine_ls_number_restraints     119
_refine_ls_R_factor_all          0.1598
_refine_ls_R_factor_gt           0.0590
_refine_ls_wR_factor_ref         0.1410
_refine_ls_wR_factor_gt          0.1105
_refine_ls_goodness_of_fit_ref   0.992
_refine_ls_restrained_S_all      0.996
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn Zn 0.15416(3) 0.23236(2) 0.89898(2) 0.02970(12) Uani 0.8907(10) 1 d D . P A
1
P1 P 0.05363(10) 0.09758(6) 0.84505(8) 0.0224(2) Uani 0.8907(10) 1 d D . P A 1
P2 P -0.06918(17) 0.19637(13) 0.90031(19) 0.0257(3) Uani 0.8907(10) 1 d D . P A
1
Si1 Si 0.36759(14) 0.24550(10) 0.85218(8) 0.0376(4) Uani 0.8907(10) 1 d D . P A
1
Si2 Si 0.36440(11) 0.24879(7) 1.02101(9) 0.0431(4) Uani 0.8907(10) 1 d D . P A
1
N N 0.3117(4) 0.2323(2) 0.9263(2) 0.0328(7) Uani 0.8907(10) 1 d D . P A 1
C1 C 0.0440(3) 0.1632(2) 0.8891(5) 0.0261(8) Uani 0.8907(10) 1 d D . P A 1
C11 C 0.1695(2) 0.05194(11) 0.89677(19) 0.0237(8) Uani 0.8907(10) 1 d DG . P A
1
C12 C 0.1630(3) -0.01053(12) 0.8948(2) 0.0313(9) Uani 0.8907(10) 1 d DG . P A 1
H12A H 0.0998 -0.0295 0.8654 0.038 Uiso 0.8907(10) 1 calc R U P A 1
C13 C 0.2498(3) -0.04489(10) 0.9362(3) 0.0391(12) Uani 0.8907(10) 1 d DG . P A
1
H13A H 0.2454 -0.0871 0.9349 0.047 Uiso 0.8907(10) 1 calc R U P A 1
C14 C 0.3432(3) -0.01677(15) 0.9797(2) 0.0406(12) Uani 0.8907(10) 1 d DG . P A
1
H14A H 0.4019 -0.0400 1.0077 0.049 Uiso 0.8907(10) 1 calc R U P A 1
C15 C 0.3498(2) 0.04570(15) 0.9817(2) 0.0379(11) Uani 0.8907(10) 1 d DG . P A 1
H15A H 0.4129 0.0647 1.0111 0.046 Uiso 0.8907(10) 1 calc R U P A 1
C16 C 0.2629(3) 0.08005(10) 0.9402(2) 0.0307(10) Uani 0.8907(10) 1 d DG . P A 1
H16A H 0.2674 0.1223 0.9416 0.037 Uiso 0.8907(10) 1 calc R U P A 1
C21 C -0.0600(4) 0.0455(5) 0.8343(5) 0.0277(8) Uani 0.8907(10) 1 d D . P A 1
C22 C -0.1253(5) 0.0263(5) 0.7636(5) 0.0362(14) Uani 0.8907(10) 1 d D . P A 1
H22A H -0.1131 0.0410 0.7179 0.043 Uiso 0.8907(10) 1 calc R U P A 1
C23 C -0.2082(7) -0.0143(5) 0.7608(6) 0.0502(17) Uani 0.8907(10) 1 d D . P A 1
H23A H -0.2521 -0.0271 0.7129 0.060 Uiso 0.8907(10) 1 calc R U P A 1
C24 C -0.2270(9) -0.0360(4) 0.8269(7) 0.0472(12) Uani 0.8907(10) 1 d D . P A 1
H24A H -0.2834 -0.0637 0.8242 0.057 Uiso 0.8907(10) 1 calc R U P A 1
C25 C -0.1636(7) -0.0174(3) 0.8975(5) 0.0372(15) Uani 0.8907(10) 1 d D . P A 1
H25A H -0.1768 -0.0323 0.9429 0.045 Uiso 0.8907(10) 1 calc R U P A 1
C26 C -0.0807(6) 0.0234(4) 0.9013(4) 0.0313(14) Uani 0.8907(10) 1 d D . P A 1
H26A H -0.0378 0.0363 0.9495 0.038 Uiso 0.8907(10) 1 calc R U P A 1
C31 C 0.0698(5) 0.1072(3) 0.7490(3) 0.0281(11) Uani 0.8907(10) 1 d D . P A 1
C32 C 0.0397(4) 0.1613(2) 0.7106(3) 0.0340(11) Uani 0.8907(10) 1 d D . P A 1
H32A H 0.0111 0.1922 0.7348 0.041 Uiso 0.8907(10) 1 calc R U P A 1
C33 C 0.0509(6) 0.1704(2) 0.6376(3) 0.0475(16) Uani 0.8907(10) 1 d D . P A 1
H33A H 0.0305 0.2074 0.6127 0.057 Uiso 0.8907(10) 1 calc R U P A 1
C34 C 0.0917(7) 0.1256(3) 0.6015(4) 0.0482(16) Uani 0.8907(10) 1 d D . P A 1
H34A H 0.0995 0.1319 0.5518 0.058 Uiso 0.8907(10) 1 calc R U P A 1
C35 C 0.1215(6) 0.0713(3) 0.6381(5) 0.0458(15) Uani 0.8907(10) 1 d D . P A 1
H35A H 0.1485 0.0402 0.6129 0.055 Uiso 0.8907(10) 1 calc R U P A 1
C36 C 0.1117(7) 0.0625(3) 0.7115(5) 0.0388(11) Uani 0.8907(10) 1 d D . P A 1
H36A H 0.1337 0.0257 0.7365 0.047 Uiso 0.8907(10) 1 calc R U P A 1
C41 C -0.0818(6) 0.1918(3) 0.9984(3) 0.0292(11) Uani 0.8907(10) 1 d D . P A 1
C42 C -0.0048(5) 0.1598(3) 1.0542(3) 0.0321(10) Uani 0.8907(10) 1 d D . P A 1
H42A H 0.0527 0.1403 1.0407 0.039 Uiso 0.8907(10) 1 calc R U P A 1
C43 C -0.0126(4) 0.1565(3) 1.1291(3) 0.0378(12) Uani 0.8907(10) 1 d D . P A 1
H43A H 0.0400 0.1351 1.1660 0.045 Uiso 0.8907(10) 1 calc R U P A 1
C44 C -0.0963(3) 0.1842(3) 1.1498(3) 0.0408(12) Uani 0.8907(10) 1 d D . P A 1
H44A H -0.1005 0.1824 1.2009 0.049 Uiso 0.8907(10) 1 calc R U P A 1
C45 C -0.1749(4) 0.2150(3) 1.0947(4) 0.0425(12) Uani 0.8907(10) 1 d D . P A 1
H45A H -0.2334 0.2331 1.1084 0.051 Uiso 0.8907(10) 1 calc R U P A 1
C46 C -0.1677(5) 0.2193(4) 1.0198(4) 0.0370(11) Uani 0.8907(10) 1 d D . P A 1
H46A H -0.2207 0.2407 0.9832 0.044 Uiso 0.8907(10) 1 calc R U P A 1
C51 C -0.1979(5) 0.1719(4) 0.8406(4) 0.0294(8) Uani 0.8907(10) 1 d D . P A 1
C52 C -0.2327(5) 0.1911(3) 0.7646(4) 0.0399(15) Uani 0.8907(10) 1 d D . P A 1
H52A H -0.1910 0.2190 0.7458 0.048 Uiso 0.8907(10) 1 calc R U P A 1
C53 C -0.3274(6) 0.1695(4) 0.7170(3) 0.0515(18) Uani 0.8907(10) 1 d D . P A 1
H53A H -0.3511 0.1834 0.6661 0.062 Uiso 0.8907(10) 1 calc R U P A 1
C54 C -0.3881(6) 0.1274(4) 0.7435(4) 0.0543(17) Uani 0.8907(10) 1 d D . P A 1
H54A H -0.4523 0.1122 0.7104 0.065 Uiso 0.8907(10) 1 calc R U P A 1
C55 C -0.3548(4) 0.1079(3) 0.8179(4) 0.0436(14) Uani 0.8907(10) 1 d D . P A 1
H55A H -0.3964 0.0793 0.8358 0.052 Uiso 0.8907(10) 1 calc R U P A 1
C56 C -0.2605(5) 0.1300(3) 0.8671(3) 0.0337(12) Uani 0.8907(10) 1 d D . P A 1
H56A H -0.2386 0.1167 0.9184 0.040 Uiso 0.8907(10) 1 calc R U P A 1
C61 C -0.0580(4) 0.2768(2) 0.8812(4) 0.0309(11) Uani 0.8907(10) 1 d D . P A 1
C62 C -0.1474(4) 0.3145(3) 0.8673(4) 0.0406(12) Uani 0.8907(10) 1 d D . P A 1
H62A H -0.2155 0.2990 0.8679 0.049 Uiso 0.8907(10) 1 calc R U P A 1
C63 C -0.1362(4) 0.3753(3) 0.8526(3) 0.0473(14) Uani 0.8907(10) 1 d D . P A 1
H63A H -0.1963 0.4012 0.8437 0.057 Uiso 0.8907(10) 1 calc R U P A 1
C64 C -0.0356(4) 0.3971(2) 0.8512(4) 0.0504(15) Uani 0.8907(10) 1 d D . P A 1
H64A H -0.0273 0.4381 0.8408 0.060 Uiso 0.8907(10) 1 calc R U P A 1
C65 C 0.0523(4) 0.3592(3) 0.8652(5) 0.0446(12) Uani 0.8907(10) 1 d D . P A 1
H65A H 0.1200 0.3751 0.8645 0.054 Uiso 0.8907(10) 1 calc R U P A 1
C66 C 0.0452(4) 0.2977(3) 0.8803(5) 0.0333(11) Uani 0.8907(10) 1 d D . P A 1
C71 C 0.5176(3) 0.2591(2) 0.8832(3) 0.0573(14) Uani 0.8907(10) 1 d . . P A 1
H71A H 0.5435 0.2675 0.8384 0.086 Uiso 0.8907(10) 1 calc R U P A 1
H71B H 0.5540 0.2236 0.9092 0.086 Uiso 0.8907(10) 1 calc R U P A 1
H71C H 0.5331 0.2932 0.9179 0.086 Uiso 0.8907(10) 1 calc R U P A 1
C72 C 0.3029(4) 0.3121(2) 0.7951(3) 0.0599(15) Uani 0.8907(10) 1 d . . P A 1
H72A H 0.3380 0.3201 0.7548 0.090 Uiso 0.8907(10) 1 calc R U P A 1
H72B H 0.3106 0.3470 0.8286 0.090 Uiso 0.8907(10) 1 calc R U P A 1
H72C H 0.2266 0.3040 0.7724 0.090 Uiso 0.8907(10) 1 calc R U P A 1
C73 C 0.3483(6) 0.1792(3) 0.7865(5) 0.0635(17) Uani 0.8907(10) 1 d . . P A 1
H73A H 0.3916 0.1844 0.7504 0.095 Uiso 0.8907(10) 1 calc R U P A 1
H73B H 0.2724 0.1759 0.7586 0.095 Uiso 0.8907(10) 1 calc R U P A 1
H73C H 0.3709 0.1429 0.8164 0.095 Uiso 0.8907(10) 1 calc R U P A 1
C74 C 0.2720(4) 0.2219(3) 1.0772(4) 0.0797(19) Uani 0.8907(10) 1 d . . P A 1
H74A H 0.3049 0.2289 1.1314 0.119 Uiso 0.8907(10) 1 calc R U P A 1
H74B H 0.2589 0.1791 1.0683 0.119 Uiso 0.8907(10) 1 calc R U P A 1
H74C H 0.2038 0.2434 1.0611 0.119 Uiso 0.8907(10) 1 calc R U P A 1
C75 C 0.4995(4) 0.2122(3) 1.0640(3) 0.085(2) Uani 0.8907(10) 1 d . . P A 1
H75A H 0.5204 0.2183 1.1192 0.128 Uiso 0.8907(10) 1 calc R U P A 1
H75B H 0.5536 0.2300 1.0420 0.128 Uiso 0.8907(10) 1 calc R U P A 1
H75C H 0.4942 0.1694 1.0530 0.128 Uiso 0.8907(10) 1 calc R U P A 1
C76 C 0.3832(5) 0.3309(2) 1.0391(3) 0.077(2) Uani 0.8907(10) 1 d . . P A 1
H76A H 0.4131 0.3379 1.0937 0.115 Uiso 0.8907(10) 1 calc R U P A 1
H76B H 0.3138 0.3511 1.0216 0.115 Uiso 0.8907(10) 1 calc R U P A 1
H76C H 0.4326 0.3466 1.0113 0.115 Uiso 0.8907(10) 1 calc R U P A 1
ZnA Zn 0.2173(3) 0.16726(14) 0.92783(19) 0.0375(11) Uani 0.1093(10) 1 d D . P A
2
P1A P -0.0519(17) 0.1939(12) 0.8994(17) 0.0260(15) Uiso 0.1093(10) 1 d D U P A
2
P2A P 0.0322(10) 0.0874(6) 0.8385(9) 0.0260(15) Uiso 0.1093(10) 1 d D U P A 2
NA N 0.310(4) 0.2381(19) 0.9413(13) 0.0260(15) Uiso 0.1093(10) 1 d D U P A 2
Si1A Si 0.3749(13) 0.2442(8) 0.8707(9) 0.0260(15) Uiso 0.1093(10) 1 d D U P A 2
Si2A Si 0.3509(9) 0.2583(5) 1.0359(7) 0.0260(15) Uiso 0.1093(10) 1 d D U P A 2
C1A C 0.0524(14) 0.153(2) 0.886(5) 0.0260(15) Uiso 0.1093(10) 1 d D U P A 2
C11A C -0.074(4) 0.2750(18) 0.879(3) 0.0260(15) Uiso 0.1093(10) 1 d DG U P A 2
C12A C -0.167(3) 0.310(2) 0.859(3) 0.0260(15) Uiso 0.1093(10) 1 d DG U P A 2
H12B H -0.2347 0.2936 0.8585 0.031 Uiso 0.1093(10) 1 calc R U P A 2
C13A C -0.160(3) 0.370(2) 0.839(3) 0.0260(15) Uiso 0.1093(10) 1 d DG U P A 2
H13B H -0.2231 0.3944 0.8259 0.031 Uiso 0.1093(10) 1 calc R U P A 2
C14A C -0.060(3) 0.3952(17) 0.840(3) 0.0260(15) Uiso 0.1093(10) 1 d DG U P A 2
H14B H -0.0557 0.4359 0.8264 0.031 Uiso 0.1093(10) 1 calc R U P A 2
C15A C 0.032(3) 0.360(2) 0.859(3) 0.0260(15) Uiso 0.1093(10) 1 d DG U P A 2
H15B H 0.1000 0.3765 0.8596 0.031 Uiso 0.1093(10) 1 calc R U P A 2
C16A C 0.026(3) 0.300(2) 0.879(3) 0.0260(15) Uiso 0.1093(10) 1 d DG U P A 2
H16B H 0.0883 0.2758 0.8922 0.031 Uiso 0.1093(10) 1 calc R U P A 2
C21A C -0.200(4) 0.168(3) 0.838(3) 0.0260(15) Uiso 0.1093(10) 1 d DG U P A 2
C22A C -0.219(4) 0.182(2) 0.761(3) 0.0260(15) Uiso 0.1093(10) 1 d DG U P A 2
H22B H -0.1672 0.2045 0.7434 0.031 Uiso 0.1093(10) 1 calc R U P A 2
C23A C -0.314(4) 0.164(2) 0.708(2) 0.0260(15) Uiso 0.1093(10) 1 d DG U P A 2
H23B H -0.3269 0.1733 0.6560 0.031 Uiso 0.1093(10) 1 calc R U P A 2
C24A C -0.390(3) 0.131(2) 0.734(3) 0.0260(15) Uiso 0.1093(10) 1 d DG U P A 2
H24B H -0.4548 0.1183 0.6983 0.031 Uiso 0.1093(10) 1 calc R U P A 2
C25A C -0.371(3) 0.117(2) 0.811(3) 0.0260(15) Uiso 0.1093(10) 1 d DG U P A 2
H25B H -0.4229 0.0946 0.8281 0.031 Uiso 0.1093(10) 1 calc R U P A 2
C26A C -0.276(4) 0.135(3) 0.863(2) 0.0260(15) Uiso 0.1093(10) 1 d DG U P A 2
H26B H -0.2631 0.1259 0.9156 0.031 Uiso 0.1093(10) 1 calc R U P A 2
C31A C -0.075(5) 0.185(3) 0.9962(19) 0.0260(15) Uiso 0.1093(10) 1 d DG U P A 2
C32A C 0.007(4) 0.153(2) 1.047(2) 0.0260(15) Uiso 0.1093(10) 1 d DG U P A 2
H32B H 0.0595 0.1324 1.0297 0.031 Uiso 0.1093(10) 1 calc R U P A 2
C33A C 0.010(3) 0.151(2) 1.125(2) 0.0260(15) Uiso 0.1093(10) 1 d DG U P A 2
H33B H 0.0646 0.1290 1.1595 0.031 Uiso 0.1093(10) 1 calc R U P A 2
C34A C -0.069(3) 0.181(2) 1.151(2) 0.0260(15) Uiso 0.1093(10) 1 d DG U P A 2
H34B H -0.0666 0.1796 1.2034 0.031 Uiso 0.1093(10) 1 calc R U P A 2
C35A C -0.150(3) 0.213(2) 1.100(3) 0.0260(15) Uiso 0.1093(10) 1 d DG U P A 2
H35B H -0.2029 0.2335 1.1176 0.031 Uiso 0.1093(10) 1 calc R U P A 2
C36A C -0.153(4) 0.215(2) 1.022(3) 0.0260(15) Uiso 0.1093(10) 1 d DG U P A 2
H36B H -0.2079 0.2368 0.9877 0.031 Uiso 0.1093(10) 1 calc R U P A 2
C41A C 0.062(5) 0.100(2) 0.743(2) 0.0260(15) Uiso 0.1093(10) 1 d DG U P A 2
C42A C 0.022(4) 0.1507(19) 0.699(2) 0.0260(15) Uiso 0.1093(10) 1 d DG U P A 2
H42B H -0.0179 0.1795 0.7179 0.031 Uiso 0.1093(10) 1 calc R U P A 2
C43A C 0.042(4) 0.1587(17) 0.628(2) 0.0260(15) Uiso 0.1093(10) 1 d DG U P A 2
H43B H 0.0154 0.1930 0.5983 0.031 Uiso 0.1093(10) 1 calc R U P A 2
C44A C 0.102(5) 0.116(2) 0.600(3) 0.0260(15) Uiso 0.1093(10) 1 d DG U P A 2
H44B H 0.1152 0.1215 0.5521 0.031 Uiso 0.1093(10) 1 calc R U P A 2
C45A C 0.141(5) 0.065(2) 0.644(4) 0.0260(15) Uiso 0.1093(10) 1 d DG U P A 2
H45B H 0.1818 0.0366 0.6254 0.031 Uiso 0.1093(10) 1 calc R U P A 2
C46A C 0.122(5) 0.057(2) 0.715(4) 0.0260(15) Uiso 0.1093(10) 1 d DG U P A 2
H46B H 0.1485 0.0231 0.7449 0.031 Uiso 0.1093(10) 1 calc R U P A 2
C51A C -0.070(3) 0.045(4) 0.832(4) 0.0260(15) Uiso 0.1093(10) 1 d DG U P A 2
C52A C -0.143(4) 0.030(4) 0.762(3) 0.0260(15) Uiso 0.1093(10) 1 d DG U P A 2
H52B H -0.1388 0.0485 0.7164 0.031 Uiso 0.1093(10) 1 calc R U P A 2
C53A C -0.222(5) -0.014(3) 0.760(3) 0.0260(15) Uiso 0.1093(10) 1 d DG U P A 2
H53B H -0.2714 -0.0241 0.7132 0.031 Uiso 0.1093(10) 1 calc R U P A 2
C54A C -0.228(5) -0.042(3) 0.828(4) 0.0260(15) Uiso 0.1093(10) 1 d DG U P A 2
H54B H -0.2816 -0.0710 0.8264 0.031 Uiso 0.1093(10) 1 calc R U P A 2
C55A C -0.155(6) -0.026(3) 0.897(3) 0.0260(15) Uiso 0.1093(10) 1 d DG U P A 2
H55B H -0.1592 -0.0454 0.9428 0.031 Uiso 0.1093(10) 1 calc R U P A 2
C56A C -0.076(5) 0.017(4) 0.899(3) 0.0260(15) Uiso 0.1093(10) 1 d DG U P A 2
H56B H -0.0267 0.0272 0.9460 0.031 Uiso 0.1093(10) 1 calc R U P A 2
C61A C 0.166(3) 0.0413(14) 0.8833(18) 0.0260(15) Uiso 0.1093(10) 1 d DG U P A 2
C62A C 0.177(3) -0.0208(12) 0.893(2) 0.0260(15) Uiso 0.1093(10) 1 d DG U P A 2
H62B H 0.1248 -0.0465 0.8617 0.031 Uiso 0.1093(10) 1 calc R U P A 2
C63A C 0.265(3) -0.0448(8) 0.948(2) 0.0260(15) Uiso 0.1093(10) 1 d DG U P A 2
H63B H 0.2716 -0.0867 0.9540 0.031 Uiso 0.1093(10) 1 calc R U P A 2
C64A C 0.342(3) -0.0067(14) 0.9934(19) 0.0260(15) Uiso 0.1093(10) 1 d DG U P A
2
H64B H 0.4009 -0.0230 1.0306 0.031 Uiso 0.1093(10) 1 calc R U P A 2
C65A C 0.331(3) 0.0553(13) 0.984(2) 0.0260(15) Uiso 0.1093(10) 1 d DG U P A 2
H65B H 0.3833 0.0810 1.0150 0.031 Uiso 0.1093(10) 1 calc R U P A 2
C66A C 0.244(3) 0.0793(8) 0.929(2) 0.0260(15) Uiso 0.1093(10) 1 d DG U P A 2
C71A C 0.5272(16) 0.2477(15) 0.9086(19) 0.0260(15) Uiso 0.1093(10) 1 d D U P A
2
H71D H 0.5572 0.2694 0.8725 0.039 Uiso 0.1093(10) 1 calc R U P A 2
H71E H 0.5564 0.2072 0.9150 0.039 Uiso 0.1093(10) 1 calc R U P A 2
H71F H 0.5463 0.2683 0.9578 0.039 Uiso 0.1093(10) 1 calc R U P A 2
C72A C 0.329(3) 0.3183(11) 0.8195(19) 0.0260(15) Uiso 0.1093(10) 1 d D U P A 2
H72D H 0.2532 0.3157 0.7919 0.039 Uiso 0.1093(10) 1 calc R U P A 2
H72E H 0.3718 0.3265 0.7836 0.039 Uiso 0.1093(10) 1 calc R U P A 2
H72F H 0.3396 0.3506 0.8570 0.039 Uiso 0.1093(10) 1 calc R U P A 2
C73A C 0.342(4) 0.1832(14) 0.795(3) 0.0260(15) Uiso 0.1093(10) 1 d D U P A 2
H73D H 0.2661 0.1724 0.7842 0.039 Uiso 0.1093(10) 1 calc R U P A 2
H73E H 0.3866 0.1481 0.8127 0.039 Uiso 0.1093(10) 1 calc R U P A 2
H73F H 0.3566 0.1980 0.7478 0.039 Uiso 0.1093(10) 1 calc R U P A 2
C74A C 0.2356(19) 0.2320(14) 1.073(3) 0.0260(15) Uiso 0.1093(10) 1 d D U P A 2
H74D H 0.2441 0.2474 1.1241 0.039 Uiso 0.1093(10) 1 calc R U P A 2
H74E H 0.2347 0.1883 1.0736 0.039 Uiso 0.1093(10) 1 calc R U P A 2
H74F H 0.1679 0.2466 1.0390 0.039 Uiso 0.1093(10) 1 calc R U P A 2
C75A C 0.4751(18) 0.2135(13) 1.084(2) 0.0260(15) Uiso 0.1093(10) 1 d D U P A 2
H75D H 0.5244 0.2133 1.0511 0.039 Uiso 0.1093(10) 1 calc R U P A 2
H75E H 0.4544 0.1725 1.0916 0.039 Uiso 0.1093(10) 1 calc R U P A 2
H75F H 0.5108 0.2317 1.1328 0.039 Uiso 0.1093(10) 1 calc R U P A 2
C76A C 0.377(3) 0.3396(7) 1.057(2) 0.0260(15) Uiso 0.1093(10) 1 d D U P A 2
H76D H 0.4529 0.3481 1.0632 0.039 Uiso 0.1093(10) 1 calc R U P A 2
H76E H 0.3576 0.3498 1.1038 0.039 Uiso 0.1093(10) 1 calc R U P A 2
H76F H 0.3333 0.3632 1.0146 0.039 Uiso 0.1093(10) 1 calc R U P A 2
C81 C 0.5777(3) 0.0661(2) 0.1976(2) 0.0758(13) Uani 1 1 d . . . . .
H81A H 0.5775 0.0831 0.1499 0.091 Uiso 1 1 calc R U . . .
C82 C 0.5458(4) 0.0997(2) 0.2504(3) 0.0854(15) Uani 1 1 d . . . . .
H82A H 0.5222 0.1395 0.2389 0.103 Uiso 1 1 calc R U . . .
C83 C 0.5480(4) 0.0758(2) 0.3191(3) 0.0831(14) Uani 1 1 d . . . . .
H83A H 0.5273 0.0993 0.3560 0.100 Uiso 1 1 calc R U . . .
C84 C 0.5799(3) 0.0179(2) 0.3358(2) 0.0712(12) Uani 1 1 d . . . . .
H84A H 0.5810 0.0014 0.3839 0.085 Uiso 1 1 calc R U . . .
C85 C 0.6104(3) -0.01637(19) 0.2817(3) 0.0624(11) Uani 1 1 d . . . . .
H85A H 0.6317 -0.0567 0.2921 0.075 Uiso 1 1 calc R U . . .
C86 C 0.6094(3) 0.0089(2) 0.2131(2) 0.0670(11) Uani 1 1 d . . . . .
H86A H 0.6313 -0.0140 0.1761 0.080 Uiso 1 1 calc R U . . .
C91 C 0.2278(5) 0.4882(2) 0.9600(3) 0.0878(16) Uani 1 1 d . . . . .
H91A H 0.2007 0.4488 0.9598 0.105 Uiso 1 1 calc R U . . .
C92 C 0.3289(5) 0.4980(2) 0.9491(2) 0.0822(14) Uani 1 1 d . . . . .
H92A H 0.3710 0.4653 0.9408 0.099 Uiso 1 1 calc R U . . .
C93 C 0.3670(4) 0.5542(3) 0.9502(3) 0.0879(15) Uani 1 1 d . . . . .
H93A H 0.4361 0.5610 0.9430 0.105 Uiso 1 1 calc R U . . .
C94 C 0.3072(6) 0.6005(3) 0.9615(3) 0.0968(17) Uani 1 1 d . . . . .
H94A H 0.3348 0.6397 0.9618 0.116 Uiso 1 1 calc R U . . .
C95 C 0.2073(6) 0.5926(3) 0.9726(3) 0.1018(18) Uani 1 1 d . . . . .
H95A H 0.1664 0.6257 0.9811 0.122 Uiso 1 1 calc R U . . .
C96 C 0.1680(4) 0.5362(4) 0.9712(3) 0.0972(19) Uani 1 1 d . . . . .
H96A H 0.0986 0.5299 0.9781 0.117 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn N 1.943(5) . ?
Zn C66 1.979(5) . ?
Zn C1 2.060(5) . ?
P1 C1 1.682(3) . ?
P1 C31 1.814(6) . ?
P1 C21 1.829(7) . ?
P1 C11 1.833(3) . ?
P2 C1 1.685(3) . ?
P2 C51 1.795(6) . ?
P2 C41 1.825(6) . ?
P2 C61 1.833(6) . ?
Si1 N 1.704(3) . ?
Si1 C73 1.865(5) . ?
Si1 C72 1.865(4) . ?
Si1 C71 1.876(4) . ?
Si2 N 1.703(3) . ?
Si2 C74 1.853(5) . ?
Si2 C76 1.857(5) . ?
Si2 C75 1.880(5) . ?
C11 C12 1.3900 . ?
C11 C16 1.3900 . ?
C12 C13 1.3900 . ?
C13 C14 1.3900 . ?
C14 C15 1.3900 . ?
C15 C16 1.3900 . ?
C21 C22 1.391(4) . ?
C21 C26 1.396(4) . ?
C22 C23 1.384(5) . ?
C23 C24 1.369(5) . ?
C24 C25 1.378(5) . ?
C25 C26 1.383(4) . ?
C31 C32 1.388(4) . ?
C31 C36 1.390(5) . ?
C32 C33 1.379(4) . ?
C33 C34 1.367(5) . ?
C34 C35 1.380(5) . ?
C35 C36 1.379(5) . ?
C41 C46 1.400(4) . ?
C41 C42 1.400(4) . ?
C42 C43 1.385(4) . ?
C43 C44 1.373(5) . ?
C44 C45 1.391(5) . ?
C45 C46 1.383(5) . ?
C51 C52 1.391(4) . ?
C51 C56 1.395(4) . ?
C52 C53 1.371(5) . ?
C53 C54 1.380(5) . ?
C54 C55 1.367(5) . ?
C55 C56 1.382(5) . ?
C61 C62 1.386(4) . ?
C61 C66 1.405(4) . ?
C62 C63 1.391(5) . ?
C63 C64 1.383(5) . ?
C64 C65 1.375(5) . ?
C65 C66 1.399(4) . ?
ZnA NA 1.946(19) . ?
ZnA C66A 1.982(16) . ?
ZnA C1A 2.067(18) . ?
P1A C1A 1.683(16) . ?
P1A C11A 1.85(5) . ?
P1A C31A 1.86(5) . ?
P1A C21A 2.00(5) . ?
P2A C51A 1.59(5) . ?
P2A C1A 1.679(17) . ?
P2A C41A 1.89(4) . ?
P2A C61A 1.98(3) . ?
NA Si1A 1.703(15) . ?
NA Si2A 1.707(15) . ?
Si1A C71A 1.887(15) . ?
Si1A C73A 1.896(16) . ?
Si1A C72A 1.902(15) . ?
Si2A C76A 1.857(14) . ?
Si2A C74A 1.868(14) . ?
Si2A C75A 1.877(14) . ?
C11A C12A 1.3900 . ?
C11A C16A 1.3900 . ?
C12A C13A 1.3900 . ?
C13A C14A 1.3900 . ?
C14A C15A 1.3900 . ?
C15A C16A 1.3900 . ?
C21A C22A 1.3900 . ?
C21A C26A 1.3900 . ?
C22A C23A 1.3900 . ?
C23A C24A 1.3900 . ?
C24A C25A 1.3900 . ?
C25A C26A 1.3900 . ?
C31A C32A 1.3900 . ?
C31A C36A 1.3900 . ?
C32A C33A 1.3900 . ?
C33A C34A 1.3900 . ?
C34A C35A 1.3900 . ?
C35A C36A 1.3900 . ?
C41A C42A 1.3900 . ?
C41A C46A 1.3900 . ?
C42A C43A 1.3900 . ?
C43A C44A 1.3900 . ?
C44A C45A 1.3900 . ?
C45A C46A 1.3900 . ?
C51A C52A 1.3900 . ?
C51A C56A 1.3900 . ?
C52A C53A 1.3900 . ?
C53A C54A 1.3900 . ?
C54A C55A 1.3900 . ?
C55A C56A 1.3900 . ?
C61A C62A 1.3900 . ?
C61A C66A 1.3900 . ?
C62A C63A 1.3900 . ?
C63A C64A 1.3900 . ?
C64A C65A 1.3900 . ?
C65A C66A 1.3900 . ?
C81 C86 1.341(6) . ?
C81 C82 1.358(6) . ?
C82 C83 1.343(6) . ?
C83 C84 1.358(6) . ?
C84 C85 1.375(5) . ?
C85 C86 1.358(6) . ?
C91 C96 1.359(7) . ?
C91 C92 1.378(7) . ?
C92 C93 1.339(7) . ?
C93 C94 1.329(7) . ?
C94 C95 1.359(7) . ?
C95 C96 1.348(8) . ?

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
N Zn C66 132.8(2) . . ?
N Zn C1 131.4(2) . . ?
C66 Zn C1 95.6(2) . . ?
C1 P1 C31 113.1(4) . . ?
C1 P1 C21 116.2(4) . . ?
C31 P1 C21 105.4(3) . . ?
C1 P1 C11 113.0(3) . . ?
C31 P1 C11 105.6(2) . . ?
C21 P1 C11 102.5(3) . . ?
C1 P2 C51 118.4(3) . . ?
C1 P2 C41 113.3(4) . . ?
C51 P2 C41 105.1(3) . . ?
C1 P2 C61 106.9(4) . . ?
C51 P2 C61 106.7(3) . . ?
C41 P2 C61 105.6(3) . . ?
N Si1 C73 110.6(4) . . ?
N Si1 C72 110.6(3) . . ?
C73 Si1 C72 108.2(3) . . ?
N Si1 C71 114.0(2) . . ?
C73 Si1 C71 105.5(2) . . ?
C72 Si1 C71 107.7(2) . . ?
N Si2 C74 110.0(2) . . ?
N Si2 C76 112.6(3) . . ?
C74 Si2 C76 107.0(3) . . ?
N Si2 C75 113.3(3) . . ?
C74 Si2 C75 106.7(3) . . ?
C76 Si2 C75 106.9(3) . . ?
Si2 N Si1 128.0(2) . . ?
Si2 N Zn 111.06(18) . . ?
Si1 N Zn 115.3(3) . . ?
P1 C1 P2 127.6(2) . . ?
P1 C1 Zn 123.5(3) . . ?
P2 C1 Zn 104.8(2) . . ?
C12 C11 C16 120.0 . . ?
C12 C11 P1 120.26(16) . . ?
C16 C11 P1 119.70(16) . . ?
C13 C12 C11 120.0 . . ?
C14 C13 C12 120.0 . . ?
C15 C14 C13 120.0 . . ?
C14 C15 C16 120.0 . . ?
C15 C16 C11 120.0 . . ?
C22 C21 C26 118.8(3) . . ?
C22 C21 P1 123.7(5) . . ?
C26 C21 P1 117.4(5) . . ?
C23 C22 C21 119.9(3) . . ?
C24 C23 C22 120.7(4) . . ?
C23 C24 C25 120.2(3) . . ?
C24 C25 C26 119.8(3) . . ?
C25 C26 C21 120.5(3) . . ?
C32 C31 C36 117.7(3) . . ?
C32 C31 P1 119.5(4) . . ?
C36 C31 P1 122.7(4) . . ?
C33 C32 C31 121.3(3) . . ?
C34 C33 C32 120.0(3) . . ?
C33 C34 C35 120.0(3) . . ?
C36 C35 C34 119.9(4) . . ?
C35 C36 C31 121.1(3) . . ?
C46 C41 C42 118.5(3) . . ?
C46 C41 P2 121.7(4) . . ?
C42 C41 P2 119.8(4) . . ?
C43 C42 C41 120.5(3) . . ?
C44 C43 C42 120.6(3) . . ?
C43 C44 C45 119.6(3) . . ?
C46 C45 C44 120.6(3) . . ?
C45 C46 C41 120.3(3) . . ?
C52 C51 C56 118.8(3) . . ?
C52 C51 P2 120.0(5) . . ?
C56 C51 P2 121.0(5) . . ?
C53 C52 C51 120.5(3) . . ?
C52 C53 C54 120.3(4) . . ?
C55 C54 C53 120.0(4) . . ?
C54 C55 C56 120.5(4) . . ?
C55 C56 C51 120.0(3) . . ?
C62 C61 C66 122.2(3) . . ?
C62 C61 P2 121.3(4) . . ?
C66 C61 P2 116.5(4) . . ?
C61 C62 C63 119.8(3) . . ?
C64 C63 C62 119.3(3) . . ?
C65 C64 C63 120.1(3) . . ?
C64 C65 C66 122.8(3) . . ?
C65 C66 C61 115.8(3) . . ?
C65 C66 Zn 132.0(4) . . ?
C61 C66 Zn 112.2(4) . . ?
NA ZnA C66A 134(2) . . ?
NA ZnA C1A 134(2) . . ?
C66A ZnA C1A 90.5(17) . . ?
C1A P1A C11A 125(4) . . ?
C1A P1A C31A 114(4) . . ?
C11A P1A C31A 104(2) . . ?
C1A P1A C21A 116(2) . . ?
C11A P1A C21A 95(2) . . ?
C31A P1A C21A 97(2) . . ?
C51A P2A C1A 125(4) . . ?
C51A P2A C41A 112(3) . . ?
C1A P2A C41A 107(4) . . ?
C51A P2A C61A 109(3) . . ?
C1A P2A C61A 104.1(19) . . ?
C41A P2A C61A 94.9(19) . . ?
Si1A NA Si2A 130.4(18) . . ?
Si1A NA ZnA 112.0(12) . . ?
Si2A NA ZnA 110.5(11) . . ?
NA Si1A C71A 113(2) . . ?
NA Si1A C73A 115(2) . . ?
C71A Si1A C73A 107.4(11) . . ?
NA Si1A C72A 107(2) . . ?
C71A Si1A C72A 107.1(10) . . ?
C73A Si1A C72A 106.6(10) . . ?
NA Si2A C76A 117(2) . . ?
NA Si2A C74A 102.4(17) . . ?
C76A Si2A C74A 110.2(10) . . ?
NA Si2A C75A 108(2) . . ?
C76A Si2A C75A 109.8(10) . . ?
C74A Si2A C75A 109.0(10) . . ?
P2A C1A P1A 121.4(15) . . ?
P2A C1A ZnA 108.7(10) . . ?
P1A C1A ZnA 129.7(15) . . ?
C12A C11A C16A 120.0 . . ?
C12A C11A P1A 133(3) . . ?
C16A C11A P1A 107(3) . . ?
C13A C12A C11A 120.0 . . ?
C12A C13A C14A 120.0 . . ?
C15A C14A C13A 120.0 . . ?
C14A C15A C16A 120.0 . . ?
C15A C16A C11A 120.0 . . ?
C22A C21A C26A 120.0 . . ?
C22A C21A P1A 112(3) . . ?
C26A C21A P1A 128(3) . . ?
C21A C22A C23A 120.0 . . ?
C24A C23A C22A 120.0 . . ?
C23A C24A C25A 120.0 . . ?
C26A C25A C24A 120.0 . . ?
C25A C26A C21A 120.0 . . ?
C32A C31A C36A 120.0 . . ?
C32A C31A P1A 114(3) . . ?
C36A C31A P1A 125(3) . . ?
C33A C32A C31A 120.0 . . ?
C32A C33A C34A 120.0 . . ?
C35A C34A C33A 120.0 . . ?
C34A C35A C36A 120.0 . . ?
C35A C36A C31A 120.0 . . ?
C42A C41A C46A 120.0 . . ?
C42A C41A P2A 120(3) . . ?
C46A C41A P2A 119(3) . . ?
C43A C42A C41A 120.0 . . ?
C42A C43A C44A 120.0 . . ?
C45A C44A C43A 120.0 . . ?
C44A C45A C46A 120.0 . . ?
C45A C46A C41A 120.0 . . ?
C52A C51A C56A 120.0 . . ?
C52A C51A P2A 124(4) . . ?
C56A C51A P2A 116(4) . . ?
C51A C52A C53A 120.0 . . ?
C54A C53A C52A 120.0 . . ?
C53A C54A C55A 120.0 . . ?
C56A C55A C54A 120.0 . . ?
C55A C56A C51A 120.0 . . ?
C62A C61A C66A 120.0 . . ?
C62A C61A P2A 127(2) . . ?
C66A C61A P2A 109.2(18) . . ?
C61A C62A C63A 120.0 . . ?
C64A C63A C62A 120.0 . . ?
C63A C64A C65A 120.0 . . ?
C66A C65A C64A 120.0 . . ?
C65A C66A C61A 120.0 . . ?
C65A C66A ZnA 119.2(19) . . ?
C61A C66A ZnA 120.1(19) . . ?
C86 C81 C82 120.3(4) . . ?
C83 C82 C81 119.7(4) . . ?
C82 C83 C84 120.7(4) . . ?
C83 C84 C85 119.5(4) . . ?
C86 C85 C84 119.0(4) . . ?
C81 C86 C85 120.8(4) . . ?
C96 C91 C92 119.0(5) . . ?
C93 C92 C91 119.9(5) . . ?
C94 C93 C92 120.1(5) . . ?
C93 C94 C95 121.7(5) . . ?
C96 C95 C94 118.6(6) . . ?
C95 C96 C91 120.6(5) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C74 Si2 N Si1 -177.6(4) . . . . ?
C76 Si2 N Si1 63.0(5) . . . . ?
C75 Si2 N Si1 -58.4(5) . . . . ?
C74 Si2 N Zn 30.4(4) . . . . ?
C76 Si2 N Zn -88.9(3) . . . . ?
C75 Si2 N Zn 149.7(3) . . . . ?
C73 Si1 N Si2 137.2(4) . . . . ?
C72 Si1 N Si2 -103.0(5) . . . . ?
C71 Si1 N Si2 18.5(6) . . . . ?
C73 Si1 N Zn -71.9(4) . . . . ?
C72 Si1 N Zn 47.9(3) . . . . ?
C71 Si1 N Zn 169.5(3) . . . . ?
C31 P1 C1 P2 101.6(8) . . . . ?
C21 P1 C1 P2 -20.5(10) . . . . ?
C11 P1 C1 P2 -138.6(6) . . . . ?
C31 P1 C1 Zn -52.0(6) . . . . ?
C21 P1 C1 Zn -174.0(5) . . . . ?
C11 P1 C1 Zn 67.8(7) . . . . ?
C51 P2 C1 P1 -17.2(10) . . . . ?
C41 P2 C1 P1 106.5(8) . . . . ?
C61 P2 C1 P1 -137.6(7) . . . . ?
C51 P2 C1 Zn 140.2(4) . . . . ?
C41 P2 C1 Zn -96.1(5) . . . . ?
C61 P2 C1 Zn 19.8(5) . . . . ?
C1 P1 C11 C12 147.3(4) . . . . ?
C31 P1 C11 C12 -88.6(3) . . . . ?
C21 P1 C11 C12 21.5(4) . . . . ?
C1 P1 C11 C16 -30.5(4) . . . . ?
C31 P1 C11 C16 93.6(3) . . . . ?
C21 P1 C11 C16 -156.3(4) . . . . ?
C16 C11 C12 C13 0.0 . . . . ?
P1 C11 C12 C13 -177.8(3) . . . . ?
C11 C12 C13 C14 0.0 . . . . ?
C12 C13 C14 C15 0.0 . . . . ?
C13 C14 C15 C16 0.0 . . . . ?
C14 C15 C16 C11 0.0 . . . . ?
C12 C11 C16 C15 0.0 . . . . ?
P1 C11 C16 C15 177.8(3) . . . . ?
C1 P1 C21 C22 118.1(6) . . . . ?
C31 P1 C21 C22 -7.9(7) . . . . ?
C11 P1 C21 C22 -118.2(5) . . . . ?
C1 P1 C21 C26 -62.7(6) . . . . ?
C31 P1 C21 C26 171.2(5) . . . . ?
C11 P1 C21 C26 61.0(5) . . . . ?
C26 C21 C22 C23 -0.6(5) . . . . ?
P1 C21 C22 C23 178.6(7) . . . . ?
C21 C22 C23 C24 0.0(6) . . . . ?
C22 C23 C24 C25 0.3(7) . . . . ?
C23 C24 C25 C26 -0.1(6) . . . . ?
C24 C25 C26 C21 -0.5(6) . . . . ?
C22 C21 C26 C25 0.8(5) . . . . ?
P1 C21 C26 C25 -178.4(7) . . . . ?
C1 P1 C31 C32 -20.1(5) . . . . ?
C21 P1 C31 C32 107.9(5) . . . . ?
C11 P1 C31 C32 -144.1(4) . . . . ?
C1 P1 C31 C36 159.8(4) . . . . ?
C21 P1 C31 C36 -72.3(5) . . . . ?
C11 P1 C31 C36 35.7(4) . . . . ?
C36 C31 C32 C33 0.0(5) . . . . ?
P1 C31 C32 C33 179.9(5) . . . . ?
C31 C32 C33 C34 0.4(6) . . . . ?
C32 C33 C34 C35 0.2(6) . . . . ?
C33 C34 C35 C36 -1.1(6) . . . . ?
C34 C35 C36 C31 1.5(6) . . . . ?
C32 C31 C36 C35 -1.0(5) . . . . ?
P1 C31 C36 C35 179.2(5) . . . . ?
C1 P2 C41 C46 176.8(4) . . . . ?
C51 P2 C41 C46 -52.4(5) . . . . ?
C61 P2 C41 C46 60.2(5) . . . . ?
C1 P2 C41 C42 -3.7(5) . . . . ?
C51 P2 C41 C42 127.1(5) . . . . ?
C61 P2 C41 C42 -120.3(4) . . . . ?
C46 C41 C42 C43 -1.3(5) . . . . ?
P2 C41 C42 C43 179.2(5) . . . . ?
C41 C42 C43 C44 0.4(5) . . . . ?
C42 C43 C44 C45 1.1(5) . . . . ?
C43 C44 C45 C46 -1.7(6) . . . . ?
C44 C45 C46 C41 0.9(6) . . . . ?
C42 C41 C46 C45 0.6(5) . . . . ?
P2 C41 C46 C45 -179.9(6) . . . . ?
C1 P2 C51 C52 -77.5(7) . . . . ?
C41 P2 C51 C52 154.7(5) . . . . ?
C61 P2 C51 C52 42.9(6) . . . . ?
C1 P2 C51 C56 97.4(6) . . . . ?
C41 P2 C51 C56 -30.4(6) . . . . ?
C61 P2 C51 C56 -142.2(5) . . . . ?
C56 C51 C52 C53 0.6(6) . . . . ?
P2 C51 C52 C53 175.6(6) . . . . ?
C51 C52 C53 C54 -1.4(6) . . . . ?
C52 C53 C54 C55 1.1(7) . . . . ?
C53 C54 C55 C56 0.0(7) . . . . ?
C54 C55 C56 C51 -0.8(6) . . . . ?
C52 C51 C56 C55 0.5(5) . . . . ?
P2 C51 C56 C55 -174.4(6) . . . . ?
C1 P2 C61 C62 164.3(5) . . . . ?
C51 P2 C61 C62 36.7(6) . . . . ?
C41 P2 C61 C62 -74.8(5) . . . . ?
C1 P2 C61 C66 -14.9(6) . . . . ?
C51 P2 C61 C66 -142.5(5) . . . . ?
C41 P2 C61 C66 106.1(5) . . . . ?
C66 C61 C62 C63 -0.6(5) . . . . ?
P2 C61 C62 C63 -179.7(6) . . . . ?
C61 C62 C63 C64 0.7(6) . . . . ?
C62 C63 C64 C65 -0.7(6) . . . . ?
C63 C64 C65 C66 0.7(6) . . . . ?
C64 C65 C66 C61 -0.6(6) . . . . ?
C64 C65 C66 Zn 177.8(7) . . . . ?
C62 C61 C66 C65 0.5(5) . . . . ?
P2 C61 C66 C65 179.6(6) . . . . ?
C62 C61 C66 Zn -178.2(5) . . . . ?
P2 C61 C66 Zn 0.9(5) . . . . ?
Si2A NA Si1A C71A 24(5) . . . . ?
ZnA NA Si1A C71A -123(2) . . . . ?
Si2A NA Si1A C73A 148(3) . . . . ?
ZnA NA Si1A C73A 1(4) . . . . ?
Si2A NA Si1A C72A -94(4) . . . . ?
ZnA NA Si1A C72A 119(3) . . . . ?
Si1A NA Si2A C76A 63(5) . . . . ?
ZnA NA Si2A C76A -150(2) . . . . ?
Si1A NA Si2A C74A -177(4) . . . . ?
ZnA NA Si2A C74A -29(3) . . . . ?
Si1A NA Si2A C75A -62(4) . . . . ?
ZnA NA Si2A C75A 86(3) . . . . ?
C51A P2A C1A P1A -26(9) . . . . ?
C41A P2A C1A P1A 109(6) . . . . ?
C61A P2A C1A P1A -152(5) . . . . ?
C51A P2A C1A ZnA 150(3) . . . . ?
C41A P2A C1A ZnA -76(5) . . . . ?
C61A P2A C1A ZnA 24(5) . . . . ?
C11A P1A C1A P2A -130(5) . . . . ?
C31A P1A C1A P2A 100(6) . . . . ?
C21A P1A C1A P2A -12(8) . . . . ?
C11A P1A C1A ZnA 55(8) . . . . ?
C31A P1A C1A ZnA -75(7) . . . . ?
C21A P1A C1A ZnA 174(5) . . . . ?
C1A P1A C11A C12A 152(4) . . . . ?
C31A P1A C11A C12A -74(4) . . . . ?
C21A P1A C11A C12A 25(4) . . . . ?
C1A P1A C11A C16A -22(5) . . . . ?
C31A P1A C11A C16A 112(3) . . . . ?
C21A P1A C11A C16A -149(3) . . . . ?
C16A C11A C12A C13A 0.0 . . . . ?
P1A C11A C12A C13A -174(5) . . . . ?
C11A C12A C13A C14A 0.0 . . . . ?
C12A C13A C14A C15A 0.0 . . . . ?
C13A C14A C15A C16A 0.0 . . . . ?
C14A C15A C16A C11A 0.0 . . . . ?
C12A C11A C16A C15A 0.0 . . . . ?
P1A C11A C16A C15A 175(4) . . . . ?
C26A C21A C22A C23A 0.0 . . . . ?
P1A C21A C22A C23A 175(4) . . . . ?
C21A C22A C23A C24A 0.0 . . . . ?
C22A C23A C24A C25A 0.0 . . . . ?
C23A C24A C25A C26A 0.0 . . . . ?
C24A C25A C26A C21A 0.0 . . . . ?
C22A C21A C26A C25A 0.0 . . . . ?
P1A C21A C26A C25A -174(5) . . . . ?
C1A P1A C31A C32A 9(4) . . . . ?
C11A P1A C31A C32A -131(3) . . . . ?
C21A P1A C31A C32A 131(3) . . . . ?
C1A P1A C31A C36A 178(3) . . . . ?
C11A P1A C31A C36A 38(4) . . . . ?
C21A P1A C31A C36A -60(4) . . . . ?
C36A C31A C32A C33A 0.0 . . . . ?
P1A C31A C32A C33A 170(4) . . . . ?
C31A C32A C33A C34A 0.0 . . . . ?
C32A C33A C34A C35A 0.0 . . . . ?
C33A C34A C35A C36A 0.0 . . . . ?
C34A C35A C36A C31A 0.0 . . . . ?
C32A C31A C36A C35A 0.0 . . . . ?
P1A C31A C36A C35A -168(5) . . . . ?
C51A P2A C41A C42A 95(5) . . . . ?
C1A P2A C41A C42A -45(4) . . . . ?
C61A P2A C41A C42A -151(3) . . . . ?
C51A P2A C41A C46A -83(4) . . . . ?
C1A P2A C41A C46A 137(2) . . . . ?
C61A P2A C41A C46A 30(2) . . . . ?
C46A C41A C42A C43A 0.0 . . . . ?
P2A C41A C42A C43A -178(4) . . . . ?
C41A C42A C43A C44A 0.0 . . . . ?
C42A C43A C44A C45A 0.0 . . . . ?
C43A C44A C45A C46A 0.0 . . . . ?
C44A C45A C46A C41A 0.0 . . . . ?
C42A C41A C46A C45A 0.0 . . . . ?
P2A C41A C46A C45A 178(4) . . . . ?
C1A P2A C51A C52A 119(5) . . . . ?
C41A P2A C51A C52A -13(6) . . . . ?
C61A P2A C51A C52A -117(4) . . . . ?
C1A P2A C51A C56A -69(5) . . . . ?
C41A P2A C51A C56A 159(3) . . . . ?
C61A P2A C51A C56A 55(4) . . . . ?
C56A C51A C52A C53A 0.0 . . . . ?
P2A C51A C52A C53A 172(6) . . . . ?
C51A C52A C53A C54A 0.0 . . . . ?
C52A C53A C54A C55A 0.0 . . . . ?
C53A C54A C55A C56A 0.0 . . . . ?
C54A C55A C56A C51A 0.0 . . . . ?
C52A C51A C56A C55A 0.0 . . . . ?
P2A C51A C56A C55A -173(6) . . . . ?
C66A C61A C62A C63A 0.0 . . . . ?
P2A C61A C62A C63A -157(3) . . . . ?
C61A C62A C63A C64A 0.0 . . . . ?
C62A C63A C64A C65A 0.0 . . . . ?
C63A C64A C65A C66A 0.0 . . . . ?
C64A C65A C66A C61A 0.0 . . . . ?
C64A C65A C66A ZnA 170(3) . . . . ?
C62A C61A C66A C65A 0.0 . . . . ?
P2A C61A C66A C65A 161(3) . . . . ?
C62A C61A C66A ZnA -170(3) . . . . ?
P2A C61A C66A ZnA -9(2) . . . . ?
C86 C81 C82 C83 1.2(8) . . . . ?
C81 C82 C83 C84 -1.3(8) . . . . ?
C82 C83 C84 C85 0.2(7) . . . . ?
C83 C84 C85 C86 0.9(6) . . . . ?
C82 C81 C86 C85 -0.1(7) . . . . ?
C84 C85 C86 C81 -1.0(6) . . . . ?
C96 C91 C92 C93 0.5(7) . . . . ?
C91 C92 C93 C94 -0.3(7) . . . . ?
C92 C93 C94 C95 0.4(8) . . . . ?
C93 C94 C95 C96 -0.7(8) . . . . ?
C94 C95 C96 C91 0.9(8) . . . . ?
C92 C91 C96 C95 -0.8(7) . . . . ?

_refine_diff_density_max         0.413
_refine_diff_density_min         -0.473
_refine_diff_density_rms         0.075

####################################################################### 
# 
# 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_dgs_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1897056'
loop_
_audit_author_name
_audit_author_address
'Gerard Parkin'
;Columbia University
United States of America
;
_audit_update_record             
;
2019-02-13 deposited with the CCDC.	2019-04-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C40 H39 Ga P2'
_chemical_formula_weight         651.37

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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ga Ga 0.2307 1.6083 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

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

_cell_length_a                   16.0714(6)
_cell_length_b                   11.5306(4)
_cell_length_c                   18.5845(7)
_cell_angle_alpha                90
_cell_angle_beta                 109.8387(5)
_cell_angle_gamma                90
_cell_volume                     3239.6(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    130(2)
_cell_measurement_reflns_used    9367
_cell_measurement_theta_min      2.69
_cell_measurement_theta_max      30.62

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.336
_exptl_crystal_F_000             1360
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.380
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    0.976
_shelx_estimated_absorpt_T_min   0.708
_shelx_estimated_absorpt_T_max   0.935
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.6682
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      130(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            52230
_diffrn_reflns_av_unetI/netI     0.0276
_diffrn_reflns_av_R_equivalents  0.0384
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.347
_diffrn_reflns_theta_max         30.622
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             9937
_reflns_number_gt                8632
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0614P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9937
_refine_ls_number_parameters     391
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0529
_refine_ls_R_factor_gt           0.0447
_refine_ls_wR_factor_ref         0.1413
_refine_ls_wR_factor_gt          0.1381
_refine_ls_goodness_of_fit_ref   1.622
_refine_ls_restrained_S_all      1.622
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ga Ga 0.34391(2) 0.21790(2) 0.25567(2) 0.01728(8) Uani 1 1 d . . . . .
P1 P 0.23377(3) -0.03146(4) 0.24136(3) 0.01364(10) Uani 1 1 d . . . . .
P2 P 0.25587(3) 0.06587(4) 0.10049(3) 0.01406(10) Uani 1 1 d . . . . .
C1 C 0.27125(12) 0.07229(17) 0.19525(10) 0.0162(3) Uani 1 1 d . . . . .
C2 C 0.44658(14) 0.1592(2) 0.34343(12) 0.0242(4) Uani 1 1 d . . . . .
H2A H 0.4938 0.2175 0.3574 0.036 Uiso 1 1 calc R U . . .
H2B H 0.4687 0.0872 0.3285 0.036 Uiso 1 1 calc R U . . .
H2C H 0.4275 0.1443 0.3874 0.036 Uiso 1 1 calc R U . . .
C3 C 0.39394(14) 0.31209(19) 0.18799(12) 0.0220(4) Uani 1 1 d . . . . .
H3A H 0.4135 0.3878 0.2117 0.033 Uiso 1 1 calc R U . . .
H3B H 0.3482 0.3232 0.1378 0.033 Uiso 1 1 calc R U . . .
H3C H 0.4443 0.2709 0.1817 0.033 Uiso 1 1 calc R U . . .
C4 C 0.25924(14) 0.31740(19) 0.28935(12) 0.0217(4) Uani 1 1 d . . . . .
H4A H 0.2604 0.3971 0.2715 0.033 Uiso 1 1 calc R U . . .
H4B H 0.2774 0.3168 0.3453 0.033 Uiso 1 1 calc R U . . .
H4C H 0.1992 0.2862 0.2675 0.033 Uiso 1 1 calc R U . . .
C11 C 0.24545(13) -0.18069(17) 0.21306(11) 0.0174(4) Uani 1 1 d . . . . .
C12 C 0.17484(14) -0.25809(19) 0.18885(12) 0.0214(4) Uani 1 1 d . . . . .
H12A H 0.1175 -0.2342 0.1867 0.026 Uiso 1 1 calc R U . . .
C13 C 0.18835(17) -0.37015(19) 0.16789(13) 0.0286(5) Uani 1 1 d . . . . .
H13A H 0.1397 -0.4221 0.1508 0.034 Uiso 1 1 calc R U . . .
C14 C 0.27136(18) -0.4075(2) 0.17141(14) 0.0310(5) Uani 1 1 d . . . . .
H14A H 0.2800 -0.4849 0.1579 0.037 Uiso 1 1 calc R U . . .
C15 C 0.34147(16) -0.3312(2) 0.19474(13) 0.0283(5) Uani 1 1 d . . . . .
H15A H 0.3986 -0.3562 0.1970 0.034 Uiso 1 1 calc R U . . .
C16 C 0.32931(14) -0.21781(18) 0.21500(12) 0.0220(4) Uani 1 1 d . . . . .
H16A H 0.3779 -0.1655 0.2302 0.026 Uiso 1 1 calc R U . . .
C21 C 0.11826(12) -0.02056(17) 0.23680(10) 0.0162(3) Uani 1 1 d . . . . .
C22 C 0.06320(13) 0.06378(18) 0.19099(11) 0.0197(4) Uani 1 1 d . . . . .
H22A H 0.0857 0.1158 0.1624 0.024 Uiso 1 1 calc R U . . .
C23 C -0.02503(14) 0.0720(2) 0.18703(12) 0.0242(4) Uani 1 1 d . . . . .
H23A H -0.0624 0.1295 0.1556 0.029 Uiso 1 1 calc R U . . .
C24 C -0.05840(13) -0.0036(2) 0.22896(12) 0.0239(4) Uani 1 1 d . . . . .
H24A H -0.1187 0.0012 0.2255 0.029 Uiso 1 1 calc R U . . .
C25 C -0.00318(14) -0.08612(19) 0.27587(12) 0.0230(4) Uani 1 1 d . . . . .
H25A H -0.0256 -0.1375 0.3049 0.028 Uiso 1 1 calc R U . . .
C26 C 0.08454(13) -0.09376(18) 0.28049(11) 0.0200(4) Uani 1 1 d . . . . .
H26A H 0.1222 -0.1492 0.3136 0.024 Uiso 1 1 calc R U . . .
C31 C 0.29015(12) -0.02722(16) 0.34422(10) 0.0153(3) Uani 1 1 d . . . . .
C32 C 0.36084(13) -0.09965(18) 0.38258(11) 0.0200(4) Uani 1 1 d . . . . .
H32A H 0.3806 -0.1562 0.3548 0.024 Uiso 1 1 calc R U . . .
C33 C 0.40219(14) -0.0896(2) 0.46064(12) 0.0242(4) Uani 1 1 d . . . . .
H33A H 0.4506 -0.1389 0.4861 0.029 Uiso 1 1 calc R U . . .
C34 C 0.37398(14) -0.00844(19) 0.50234(12) 0.0225(4) Uani 1 1 d . . . . .
H34A H 0.4032 -0.0017 0.5560 0.027 Uiso 1 1 calc R U . . .
C35 C 0.30294(14) 0.06282(19) 0.46528(11) 0.0213(4) Uani 1 1 d . . . . .
H35A H 0.2829 0.1182 0.4936 0.026 Uiso 1 1 calc R U . . .
C36 C 0.26099(13) 0.05330(18) 0.38672(11) 0.0191(4) Uani 1 1 d . . . . .
H36A H 0.2120 0.1019 0.3616 0.023 Uiso 1 1 calc R U . . .
C41 C 0.36055(13) 0.07908(17) 0.08398(11) 0.0173(4) Uani 1 1 d . . . . .
C42 C 0.43673(14) 0.03559(19) 0.13983(12) 0.0222(4) Uani 1 1 d . . . . .
H42A H 0.4321 -0.0012 0.1841 0.027 Uiso 1 1 calc R U . . .
C43 C 0.51885(15) 0.0458(2) 0.13107(14) 0.0280(5) Uani 1 1 d . . . . .
H43A H 0.5698 0.0135 0.1682 0.034 Uiso 1 1 calc R U . . .
C44 C 0.52637(16) 0.1034(2) 0.06770(15) 0.0308(5) Uani 1 1 d . . . . .
H44A H 0.5828 0.1133 0.0627 0.037 Uiso 1 1 calc R U . . .
C45 C 0.45150(16) 0.1462(2) 0.01200(14) 0.0289(5) Uani 1 1 d . . . . .
H45A H 0.4565 0.1844 -0.0316 0.035 Uiso 1 1 calc R U . . .
C46 C 0.36867(14) 0.13343(18) 0.01991(12) 0.0225(4) Uani 1 1 d . . . . .
H46A H 0.3174 0.1621 -0.0188 0.027 Uiso 1 1 calc R U . . .
C51 C 0.18486(13) 0.18041(17) 0.04199(11) 0.0168(3) Uani 1 1 d . . . . .
C52 C 0.14958(13) 0.17015(18) -0.03751(11) 0.0198(4) Uani 1 1 d . . . . .
H52A H 0.1609 0.1022 -0.0616 0.024 Uiso 1 1 calc R U . . .
C53 C 0.09779(14) 0.25876(19) -0.08206(12) 0.0229(4) Uani 1 1 d . . . . .
H53A H 0.0741 0.2510 -0.1361 0.027 Uiso 1 1 calc R U . . .
C54 C 0.08125(14) 0.35769(19) -0.04713(13) 0.0252(4) Uani 1 1 d . . . . .
H54A H 0.0467 0.4186 -0.0772 0.030 Uiso 1 1 calc R U . . .
C55 C 0.11500(14) 0.36802(18) 0.03171(13) 0.0235(4) Uani 1 1 d . . . . .
H55A H 0.1031 0.4360 0.0554 0.028 Uiso 1 1 calc R U . . .
C56 C 0.16650(13) 0.27957(17) 0.07690(12) 0.0191(4) Uani 1 1 d . . . . .
H56A H 0.1888 0.2870 0.1310 0.023 Uiso 1 1 calc R U . . .
C61 C 0.20315(13) -0.06387(16) 0.04923(10) 0.0166(3) Uani 1 1 d . . . . .
C62 C 0.25014(14) -0.14975(18) 0.02675(12) 0.0220(4) Uani 1 1 d . . . . .
H62A H 0.3116 -0.1401 0.0358 0.026 Uiso 1 1 calc R U . . .
C63 C 0.20711(16) -0.2496(2) -0.00888(13) 0.0270(4) Uani 1 1 d . . . . .
H63A H 0.2395 -0.3081 -0.0239 0.032 Uiso 1 1 calc R U . . .
C64 C 0.11766(16) -0.26449(19) -0.02272(12) 0.0249(4) Uani 1 1 d . . . . .
H64A H 0.0890 -0.3336 -0.0462 0.030 Uiso 1 1 calc R U . . .
C65 C 0.06997(14) -0.17818(19) -0.00219(12) 0.0229(4) Uani 1 1 d . . . . .
H65A H 0.0083 -0.1876 -0.0127 0.027 Uiso 1 1 calc R U . . .
C66 C 0.11188(13) -0.07840(17) 0.03348(11) 0.0188(4) Uani 1 1 d . . . . .
H66A H 0.0788 -0.0195 0.0474 0.023 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ga C2 2.004(2) . ?
Ga C3 2.023(2) . ?
Ga C4 2.034(2) . ?
Ga C1 2.1338(19) . ?
P1 C1 1.6967(19) . ?
P1 C31 1.8171(19) . ?
P1 C11 1.827(2) . ?
P1 C21 1.8337(19) . ?
P2 C1 1.6949(18) . ?
P2 C41 1.8161(19) . ?
P2 C61 1.8209(19) . ?
P2 C51 1.840(2) . ?
C11 C12 1.393(3) . ?
C11 C16 1.403(3) . ?
C12 C13 1.388(3) . ?
C13 C14 1.382(3) . ?
C14 C15 1.378(4) . ?
C15 C16 1.393(3) . ?
C21 C22 1.394(3) . ?
C21 C26 1.402(3) . ?
C22 C23 1.398(3) . ?
C23 C24 1.392(3) . ?
C24 C25 1.388(3) . ?
C25 C26 1.386(3) . ?
C31 C32 1.395(3) . ?
C31 C36 1.399(3) . ?
C32 C33 1.380(3) . ?
C33 C34 1.386(3) . ?
C34 C35 1.385(3) . ?
C35 C36 1.389(3) . ?
C41 C46 1.390(3) . ?
C41 C42 1.402(3) . ?
C42 C43 1.389(3) . ?
C43 C44 1.393(3) . ?
C44 C45 1.385(4) . ?
C45 C46 1.396(3) . ?
C51 C56 1.395(3) . ?
C51 C52 1.396(3) . ?
C52 C53 1.398(3) . ?
C53 C54 1.382(3) . ?
C54 C55 1.384(3) . ?
C55 C56 1.400(3) . ?
C61 C62 1.393(3) . ?
C61 C66 1.405(3) . ?
C62 C63 1.390(3) . ?
C63 C64 1.382(3) . ?
C64 C65 1.386(3) . ?
C65 C66 1.383(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
C2 Ga C3 107.22(9) . . ?
C2 Ga C4 113.09(9) . . ?
C3 Ga C4 109.69(9) . . ?
C2 Ga C1 108.36(8) . . ?
C3 Ga C1 110.92(8) . . ?
C4 Ga C1 107.58(8) . . ?
C1 P1 C31 112.12(9) . . ?
C1 P1 C11 115.45(9) . . ?
C31 P1 C11 105.36(9) . . ?
C1 P1 C21 117.11(9) . . ?
C31 P1 C21 100.51(8) . . ?
C11 P1 C21 104.62(9) . . ?
C1 P2 C41 110.80(9) . . ?
C1 P2 C61 117.22(9) . . ?
C41 P2 C61 105.89(9) . . ?
C1 P2 C51 115.15(9) . . ?
C41 P2 C51 105.33(9) . . ?
C61 P2 C51 101.27(9) . . ?
P2 C1 P1 122.85(11) . . ?
P2 C1 Ga 116.23(10) . . ?
P1 C1 Ga 120.91(10) . . ?
C12 C11 C16 118.89(19) . . ?
C12 C11 P1 122.97(15) . . ?
C16 C11 P1 118.13(15) . . ?
C13 C12 C11 120.0(2) . . ?
C14 C13 C12 121.1(2) . . ?
C15 C14 C13 119.3(2) . . ?
C14 C15 C16 120.6(2) . . ?
C15 C16 C11 120.1(2) . . ?
C22 C21 C26 118.94(17) . . ?
C22 C21 P1 119.94(14) . . ?
C26 C21 P1 121.09(14) . . ?
C21 C22 C23 120.13(19) . . ?
C24 C23 C22 120.29(19) . . ?
C25 C24 C23 119.67(19) . . ?
C26 C25 C24 120.16(19) . . ?
C25 C26 C21 120.74(19) . . ?
C32 C31 C36 118.65(18) . . ?
C32 C31 P1 123.39(15) . . ?
C36 C31 P1 117.96(14) . . ?
C33 C32 C31 120.32(19) . . ?
C32 C33 C34 120.83(19) . . ?
C35 C34 C33 119.55(19) . . ?
C34 C35 C36 119.98(19) . . ?
C35 C36 C31 120.65(19) . . ?
C46 C41 C42 118.90(18) . . ?
C46 C41 P2 122.96(16) . . ?
C42 C41 P2 118.11(15) . . ?
C43 C42 C41 120.6(2) . . ?
C42 C43 C44 119.9(2) . . ?
C45 C44 C43 120.0(2) . . ?
C44 C45 C46 120.1(2) . . ?
C41 C46 C45 120.5(2) . . ?
C56 C51 C52 119.18(18) . . ?
C56 C51 P2 120.01(15) . . ?
C52 C51 P2 120.80(15) . . ?
C51 C52 C53 120.73(19) . . ?
C54 C53 C52 119.72(19) . . ?
C53 C54 C55 120.0(2) . . ?
C54 C55 C56 120.8(2) . . ?
C51 C56 C55 119.58(19) . . ?
C62 C61 C66 119.13(18) . . ?
C62 C61 P2 122.53(15) . . ?
C66 C61 P2 118.32(14) . . ?
C63 C62 C61 119.9(2) . . ?
C64 C63 C62 120.6(2) . . ?
C63 C64 C65 119.8(2) . . ?
C66 C65 C64 120.3(2) . . ?
C65 C66 C61 120.21(19) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C41 P2 C1 P1 -125.84(12) . . . . ?
C61 P2 C1 P1 -4.20(17) . . . . ?
C51 P2 C1 P1 114.77(13) . . . . ?
C41 P2 C1 Ga 52.81(13) . . . . ?
C61 P2 C1 Ga 174.46(9) . . . . ?
C51 P2 C1 Ga -66.58(13) . . . . ?
C31 P1 C1 P2 160.76(11) . . . . ?
C11 P1 C1 P2 40.09(16) . . . . ?
C21 P1 C1 P2 -83.81(14) . . . . ?
C31 P1 C1 Ga -17.83(14) . . . . ?
C11 P1 C1 Ga -138.50(10) . . . . ?
C21 P1 C1 Ga 97.59(12) . . . . ?
C1 P1 C11 C12 -125.95(17) . . . . ?
C31 P1 C11 C12 109.77(17) . . . . ?
C21 P1 C11 C12 4.28(19) . . . . ?
C1 P1 C11 C16 53.19(18) . . . . ?
C31 P1 C11 C16 -71.10(17) . . . . ?
C21 P1 C11 C16 -176.59(15) . . . . ?
C16 C11 C12 C13 0.6(3) . . . . ?
P1 C11 C12 C13 179.76(16) . . . . ?
C11 C12 C13 C14 0.8(3) . . . . ?
C12 C13 C14 C15 -1.3(4) . . . . ?
C13 C14 C15 C16 0.3(4) . . . . ?
C14 C15 C16 C11 1.1(3) . . . . ?
C12 C11 C16 C15 -1.6(3) . . . . ?
P1 C11 C16 C15 179.27(17) . . . . ?
C1 P1 C21 C22 5.9(2) . . . . ?
C31 P1 C21 C22 127.56(16) . . . . ?
C11 P1 C21 C22 -123.37(16) . . . . ?
C1 P1 C21 C26 -172.26(16) . . . . ?
C31 P1 C21 C26 -50.58(18) . . . . ?
C11 P1 C21 C26 58.50(18) . . . . ?
C26 C21 C22 C23 -2.2(3) . . . . ?
P1 C21 C22 C23 179.67(16) . . . . ?
C21 C22 C23 C24 0.2(3) . . . . ?
C22 C23 C24 C25 1.1(3) . . . . ?
C23 C24 C25 C26 -0.5(3) . . . . ?
C24 C25 C26 C21 -1.5(3) . . . . ?
C22 C21 C26 C25 2.8(3) . . . . ?
P1 C21 C26 C25 -179.05(16) . . . . ?
C1 P1 C31 C32 -97.86(18) . . . . ?
C11 P1 C31 C32 28.49(19) . . . . ?
C21 P1 C31 C32 136.99(17) . . . . ?
C1 P1 C31 C36 81.92(17) . . . . ?
C11 P1 C31 C36 -151.72(15) . . . . ?
C21 P1 C31 C36 -43.23(17) . . . . ?
C36 C31 C32 C33 -1.6(3) . . . . ?
P1 C31 C32 C33 178.23(16) . . . . ?
C31 C32 C33 C34 0.6(3) . . . . ?
C32 C33 C34 C35 0.5(3) . . . . ?
C33 C34 C35 C36 -0.5(3) . . . . ?
C34 C35 C36 C31 -0.5(3) . . . . ?
C32 C31 C36 C35 1.5(3) . . . . ?
P1 C31 C36 C35 -178.28(16) . . . . ?
C1 P2 C41 C46 -146.49(17) . . . . ?
C61 P2 C41 C46 85.42(18) . . . . ?
C51 P2 C41 C46 -21.35(19) . . . . ?
C1 P2 C41 C42 31.39(19) . . . . ?
C61 P2 C41 C42 -96.70(17) . . . . ?
C51 P2 C41 C42 156.53(16) . . . . ?
C46 C41 C42 C43 -0.5(3) . . . . ?
P2 C41 C42 C43 -178.46(17) . . . . ?
C41 C42 C43 C44 2.3(3) . . . . ?
C42 C43 C44 C45 -2.6(4) . . . . ?
C43 C44 C45 C46 1.1(4) . . . . ?
C42 C41 C46 C45 -1.1(3) . . . . ?
P2 C41 C46 C45 176.78(17) . . . . ?
C44 C45 C46 C41 0.8(3) . . . . ?
C1 P2 C51 C56 16.25(19) . . . . ?
C41 P2 C51 C56 -106.13(17) . . . . ?
C61 P2 C51 C56 143.75(16) . . . . ?
C1 P2 C51 C52 -164.48(15) . . . . ?
C41 P2 C51 C52 73.14(17) . . . . ?
C61 P2 C51 C52 -36.98(18) . . . . ?
C56 C51 C52 C53 1.2(3) . . . . ?
P2 C51 C52 C53 -178.10(15) . . . . ?
C51 C52 C53 C54 0.0(3) . . . . ?
C52 C53 C54 C55 -0.8(3) . . . . ?
C53 C54 C55 C56 0.5(3) . . . . ?
C52 C51 C56 C55 -1.5(3) . . . . ?
P2 C51 C56 C55 177.75(15) . . . . ?
C54 C55 C56 C51 0.7(3) . . . . ?
C1 P2 C61 C62 -105.00(18) . . . . ?
C41 P2 C61 C62 19.16(19) . . . . ?
C51 P2 C61 C62 128.85(17) . . . . ?
C1 P2 C61 C66 73.56(18) . . . . ?
C41 P2 C61 C66 -162.27(15) . . . . ?
C51 P2 C61 C66 -52.58(17) . . . . ?
C66 C61 C62 C63 -1.7(3) . . . . ?
P2 C61 C62 C63 176.82(17) . . . . ?
C61 C62 C63 C64 0.3(3) . . . . ?
C62 C63 C64 C65 1.2(3) . . . . ?
C63 C64 C65 C66 -1.3(3) . . . . ?
C64 C65 C66 C61 -0.1(3) . . . . ?
C62 C61 C66 C65 1.6(3) . . . . ?
P2 C61 C66 C65 -177.01(15) . . . . ?

_refine_diff_density_max         1.829
_refine_diff_density_min         -0.759
_refine_diff_density_rms         0.097

####################################################################### 
# 
# 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_mgntmsdgs3
_database_code_depnum_ccdc_archive 'CCDC 1897058'
loop_
_audit_author_name
_audit_author_address
'Gerard Parkin'
;Columbia University
United States of America
;
_audit_update_record             
;
2019-02-13 deposited with the CCDC.	2019-04-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C43 H47 Mg N P2 Si2'
_chemical_formula_weight         720.24

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.0486 0.0363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   10.927(2)
_cell_length_b                   13.208(2)
_cell_length_c                   14.974(3)
_cell_angle_alpha                87.327(3)
_cell_angle_beta                 83.015(3)
_cell_angle_gamma                73.912(3)
_cell_volume                     2060.9(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    130(2)
_cell_measurement_reflns_used    9960
_cell_measurement_theta_min      2.25
_cell_measurement_theta_max      30.46

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.161
_exptl_crystal_F_000             764
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.570
_exptl_crystal_size_mid          0.460
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    0.208
_shelx_estimated_absorpt_T_min   0.890
_shelx_estimated_absorpt_T_max   0.990
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.6414
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      130(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            21382
_diffrn_reflns_av_unetI/netI     0.0304
_diffrn_reflns_av_R_equivalents  0.0288
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.370
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             7259
_reflns_number_gt                6217
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0497P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7259
_refine_ls_number_parameters     454
_refine_ls_number_restraints     47
_refine_ls_R_factor_all          0.0646
_refine_ls_R_factor_gt           0.0548
_refine_ls_wR_factor_ref         0.1513
_refine_ls_wR_factor_gt          0.1479
_refine_ls_goodness_of_fit_ref   1.953
_refine_ls_restrained_S_all      1.992
_refine_ls_shift/su_max          0.040
_refine_ls_shift/su_mean         0.005

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mg Mg 0.74438(12) 0.20869(9) 0.69252(8) 0.0257(4) Uani 0.706(2) 1 d D . P A 1
P1 P 0.4583(4) 0.3719(4) 0.7948(4) 0.0150(4) Uani 0.706(2) 1 d . . P A 1
P2 P 0.6712(5) 0.4428(4) 0.7015(3) 0.0134(4) Uani 0.706(2) 1 d D . P A 1
Si1 Si 0.7167(3) -0.0133(2) 0.6708(2) 0.0799(11) Uani 0.706(2) 1 d D . P A 1
Si2 Si 0.9112(4) 0.0200(3) 0.7882(3) 0.0729(10) Uani 0.706(2) 1 d D . P A 1
N N 0.7824(8) 0.0600(5) 0.7300(8) 0.0575(18) Uani 0.706(2) 1 d D . P A 1
C1 C 0.6050(14) 0.3497(5) 0.7458(11) 0.0161(15) Uani 0.706(2) 1 d D . P A 1
C11 C 0.4457(6) 0.2909(7) 0.8967(3) 0.0179(11) Uani 0.706(2) 1 d G . P A 1
C12 C 0.3492(5) 0.3268(4) 0.9666(4) 0.0256(11) Uani 0.706(2) 1 d G . P A 1
H12A H 0.2877 0.3929 0.9612 0.031 Uiso 0.706(2) 1 calc R U P A 1
C13 C 0.3426(4) 0.2659(4) 1.0444(3) 0.0298(11) Uani 0.706(2) 1 d G . P A 1
H13A H 0.2767 0.2905 1.0921 0.036 Uiso 0.706(2) 1 calc R U P A 1
C14 C 0.4326(5) 0.1692(4) 1.0523(4) 0.0334(13) Uani 0.706(2) 1 d G . P A 1
H14A H 0.4281 0.1276 1.1054 0.040 Uiso 0.706(2) 1 calc R U P A 1
C15 C 0.5291(6) 0.1332(5) 0.9824(5) 0.0342(15) Uani 0.706(2) 1 d G . P A 1
H15A H 0.5906 0.0671 0.9878 0.041 Uiso 0.706(2) 1 calc R U P A 1
C16 C 0.5356(6) 0.1941(7) 0.9046(4) 0.0227(11) Uani 0.706(2) 1 d G . P A 1
H16A H 0.6016 0.1695 0.8569 0.027 Uiso 0.706(2) 1 calc R U P A 1
C21 C 0.3499(8) 0.3362(10) 0.7228(8) 0.0203(12) Uani 0.706(2) 1 d G . P A 1
C22 C 0.2257(8) 0.3343(7) 0.7550(5) 0.0309(14) Uani 0.706(2) 1 d G . P A 1
H22A H 0.1933 0.3522 0.8156 0.037 Uiso 0.706(2) 1 calc R U P A 1
C23 C 0.1491(5) 0.3061(4) 0.6984(4) 0.0380(14) Uani 0.706(2) 1 d G . P A 1
H23A H 0.0642 0.3048 0.7204 0.046 Uiso 0.706(2) 1 calc R U P A 1
C24 C 0.1966(6) 0.2799(5) 0.6096(4) 0.0407(16) Uani 0.706(2) 1 d G . P A 1
H24A H 0.1442 0.2607 0.5709 0.049 Uiso 0.706(2) 1 calc R U P A 1
C25 C 0.3207(7) 0.2818(8) 0.5774(5) 0.0355(14) Uani 0.706(2) 1 d G . P A 1
H25A H 0.3532 0.2639 0.5167 0.043 Uiso 0.706(2) 1 calc R U P A 1
C26 C 0.3974(6) 0.3100(10) 0.6340(8) 0.0236(12) Uani 0.706(2) 1 d G . P A 1
H26A H 0.4822 0.3113 0.6120 0.028 Uiso 0.706(2) 1 calc R U P A 1
C31 C 0.3753(12) 0.5057(8) 0.8296(7) 0.0182(9) Uani 0.706(2) 1 d G . P A 1
C32 C 0.4267(9) 0.5457(7) 0.8960(5) 0.0204(12) Uani 0.706(2) 1 d G . P A 1
H32A H 0.5005 0.5033 0.9206 0.025 Uiso 0.706(2) 1 calc R U P A 1
C33 C 0.3701(9) 0.6477(8) 0.9264(5) 0.0290(13) Uani 0.706(2) 1 d G . P A 1
H33A H 0.4052 0.6750 0.9718 0.035 Uiso 0.706(2) 1 calc R U P A 1
C34 C 0.2620(10) 0.7097(8) 0.8904(8) 0.0354(11) Uani 0.706(2) 1 d G . P A 1
H34A H 0.2233 0.7794 0.9112 0.043 Uiso 0.706(2) 1 calc R U P A 1
C35 C 0.2107(10) 0.6697(11) 0.8240(10) 0.0337(17) Uani 0.706(2) 1 d G . P A 1
H35A H 0.1369 0.7121 0.7994 0.040 Uiso 0.706(2) 1 calc R U P A 1
C36 C 0.2673(13) 0.5677(12) 0.7936(9) 0.0227(13) Uani 0.706(2) 1 d G . P A 1
H36A H 0.2322 0.5403 0.7482 0.027 Uiso 0.706(2) 1 calc R U P A 1
C41 C 0.5646(8) 0.5697(5) 0.6744(8) 0.0169(8) Uani 0.706(2) 1 d G . P A 1
C42 C 0.5460(5) 0.6622(6) 0.7212(5) 0.0217(12) Uani 0.706(2) 1 d G . P A 1
H42A H 0.5959 0.6634 0.7687 0.026 Uiso 0.706(2) 1 calc R U P A 1
C43 C 0.4544(4) 0.7529(5) 0.6986(4) 0.0248(11) Uani 0.706(2) 1 d G . P A 1
H43A H 0.4416 0.8161 0.7306 0.030 Uiso 0.706(2) 1 calc R U P A 1
C44 C 0.3814(5) 0.7512(5) 0.6292(4) 0.0299(13) Uani 0.706(2) 1 d G . P A 1
H44A H 0.3188 0.8131 0.6137 0.036 Uiso 0.706(2) 1 calc R U P A 1
C45 C 0.4000(9) 0.6587(8) 0.5824(5) 0.0296(14) Uani 0.706(2) 1 d G . P A 1
H45A H 0.3501 0.6575 0.5349 0.035 Uiso 0.706(2) 1 calc R U P A 1
C46 C 0.4916(11) 0.5680(6) 0.6050(8) 0.0212(12) Uani 0.706(2) 1 d G . P A 1
H46A H 0.5044 0.5048 0.5730 0.025 Uiso 0.706(2) 1 calc R U P A 1
C51 C 0.7817(9) 0.4743(8) 0.7733(7) 0.0165(11) Uani 0.706(2) 1 d G . P A 1
C52 C 0.8575(8) 0.5408(7) 0.7435(5) 0.0226(13) Uani 0.706(2) 1 d G . P A 1
H52A H 0.8503 0.5741 0.6860 0.027 Uiso 0.706(2) 1 calc R U P A 1
C53 C 0.9438(6) 0.5585(5) 0.7979(5) 0.0239(12) Uani 0.706(2) 1 d G . P A 1
H53A H 0.9956 0.6039 0.7775 0.029 Uiso 0.706(2) 1 calc R U P A 1
C54 C 0.9542(8) 0.5098(5) 0.8820(5) 0.0264(14) Uani 0.706(2) 1 d G . P A 1
H54A H 1.0132 0.5219 0.9191 0.032 Uiso 0.706(2) 1 calc R U P A 1
C55 C 0.8784(9) 0.4433(6) 0.9117(5) 0.0284(14) Uani 0.706(2) 1 d G . P A 1
H55A H 0.8856 0.4100 0.9692 0.034 Uiso 0.706(2) 1 calc R U P A 1
C56 C 0.7922(9) 0.4256(8) 0.8574(7) 0.0218(11) Uani 0.706(2) 1 d G . P A 1
H56A H 0.7403 0.3802 0.8777 0.026 Uiso 0.706(2) 1 calc R U P A 1
C61 C 0.7760(7) 0.3964(5) 0.6004(4) 0.0133(11) Uani 0.706(2) 1 d G . P A 1
C62 C 0.8013(9) 0.4681(3) 0.5348(5) 0.0225(11) Uani 0.706(2) 1 d G . P A 1
H62A H 0.7643 0.5415 0.5436 0.027 Uiso 0.706(2) 1 calc R U P A 1
C63 C 0.8807(8) 0.4325(3) 0.4563(4) 0.0258(12) Uani 0.706(2) 1 d G . P A 1
H63A H 0.8980 0.4815 0.4115 0.031 Uiso 0.706(2) 1 calc R U P A 1
C64 C 0.9349(6) 0.3251(4) 0.4435(3) 0.0263(11) Uiso 0.706(2) 1 d G . P A 1
H64A H 0.9892 0.3007 0.3899 0.032 Uiso 0.706(2) 1 calc R U P A 1
C65 C 0.9096(7) 0.2533(3) 0.5091(4) 0.0245(10) Uani 0.706(2) 1 d G . P A 1
H65A H 0.9466 0.1799 0.5003 0.029 Uiso 0.706(2) 1 calc R U P A 1
C66 C 0.8302(8) 0.2890(4) 0.5875(4) 0.0157(9) Uani 0.706(2) 1 d G . P A 1
C71 C 0.7594(17) 0.0057(6) 0.5472(5) 0.203(8) Uani 0.706(2) 1 d D . P A 1
H71A H 0.7467 -0.0523 0.5142 0.305 Uiso 0.706(2) 1 calc R U P A 1
H71B H 0.8494 0.0064 0.5358 0.305 Uiso 0.706(2) 1 calc R U P A 1
H71C H 0.7045 0.0727 0.5270 0.305 Uiso 0.706(2) 1 calc R U P A 1
C72 C 0.5391(8) 0.0250(8) 0.6979(8) 0.112(4) Uani 0.706(2) 1 d D . P A 1
H72A H 0.5017 -0.0129 0.6588 0.168 Uiso 0.706(2) 1 calc R U P A 1
H72B H 0.5052 0.1011 0.6883 0.168 Uiso 0.706(2) 1 calc R U P A 1
H72C H 0.5170 0.0071 0.7609 0.168 Uiso 0.706(2) 1 calc R U P A 1
C73 C 0.7701(7) -0.1579(4) 0.6950(4) 0.0610(18) Uani 0.706(2) 1 d D . P A 1
H73A H 0.7367 -0.1956 0.6531 0.091 Uiso 0.706(2) 1 calc R U P A 1
H73B H 0.7376 -0.1722 0.7568 0.091 Uiso 0.706(2) 1 calc R U P A 1
H73C H 0.8640 -0.1818 0.6877 0.091 Uiso 0.706(2) 1 calc R U P A 1
C74 C 0.9019(12) -0.0766(7) 0.8832(6) 0.096(4) Uani 0.706(2) 1 d D . P A 1
H74A H 0.9727 -0.0828 0.9193 0.144 Uiso 0.706(2) 1 calc R U P A 1
H74B H 0.9081 -0.1456 0.8587 0.144 Uiso 0.706(2) 1 calc R U P A 1
H74C H 0.8201 -0.0518 0.9211 0.144 Uiso 0.706(2) 1 calc R U P A 1
C75 C 1.0681(9) -0.0307(8) 0.7179(7) 0.106(4) Uani 0.706(2) 1 d D . P A 1
H75A H 1.1379 -0.0437 0.7560 0.159 Uiso 0.706(2) 1 calc R U P A 1
H75B H 1.0789 0.0216 0.6711 0.159 Uiso 0.706(2) 1 calc R U P A 1
H75C H 1.0698 -0.0966 0.6896 0.159 Uiso 0.706(2) 1 calc R U P A 1
C76 C 0.9251(10) 0.1416(5) 0.8386(8) 0.097(3) Uani 0.706(2) 1 d D . P A 1
H76A H 1.0039 0.1255 0.8678 0.146 Uiso 0.706(2) 1 calc R U P A 1
H76B H 0.8510 0.1684 0.8833 0.146 Uiso 0.706(2) 1 calc R U P A 1
H76C H 0.9276 0.1951 0.7913 0.146 Uiso 0.706(2) 1 calc R U P A 1
MgA Mg 0.6714(3) 0.1845(2) 0.79286(19) 0.0240(6) Uiso 0.294(2) 1 d D U P A 2
P2A P 0.4480(13) 0.3713(12) 0.7916(12) 0.0240(6) Uiso 0.294(2) 1 d D U P A 2
P1A P 0.6775(15) 0.4477(13) 0.7058(10) 0.0240(6) Uiso 0.294(2) 1 d . U P A 2
Si1A Si 0.6815(5) -0.0041(5) 0.6721(4) 0.0240(6) Uiso 0.294(2) 1 d D U P A 2
Si2A Si 0.9010(6) 0.0085(6) 0.7832(5) 0.0240(6) Uiso 0.294(2) 1 d D U P A 2
NA N 0.7681(17) 0.0539(12) 0.7298(15) 0.0240(6) Uiso 0.294(2) 1 d D U P A 2
C1A C 0.617(4) 0.3484(14) 0.752(3) 0.0240(6) Uiso 0.294(2) 1 d D U P A 2
C11A C 0.775(2) 0.4113(16) 0.5982(12) 0.0240(6) Uiso 0.294(2) 1 d G U P A 2
C12A C 0.801(2) 0.4844(11) 0.5342(15) 0.0240(6) Uiso 0.294(2) 1 d G U P A 2
H12B H 0.7639 0.5576 0.5440 0.029 Uiso 0.294(2) 1 calc R U P A 2
C13A C 0.882(2) 0.4505(10) 0.4559(12) 0.0240(6) Uiso 0.294(2) 1 d G U P A 2
H13B H 0.8996 0.5004 0.4121 0.029 Uiso 0.294(2) 1 calc R U P A 2
C14A C 0.9364(14) 0.3434(11) 0.4415(9) 0.0240(6) Uiso 0.294(2) 1 d G U P A 2
H14B H 0.9915 0.3201 0.3880 0.029 Uiso 0.294(2) 1 calc R U P A 2
C15A C 0.9104(19) 0.2703(10) 0.5056(11) 0.0240(6) Uiso 0.294(2) 1 d G U P A 2
H15B H 0.9477 0.1971 0.4958 0.029 Uiso 0.294(2) 1 calc R U P A 2
C16A C 0.830(2) 0.3042(15) 0.5839(11) 0.0240(6) Uiso 0.294(2) 1 d G U P A 2
H16B H 0.8120 0.2542 0.6277 0.029 Uiso 0.294(2) 1 calc R U P A 2
C21A C 0.782(3) 0.483(2) 0.771(2) 0.0240(6) Uiso 0.294(2) 1 d G U P A 2
C22A C 0.848(2) 0.5561(19) 0.7399(15) 0.0240(6) Uiso 0.294(2) 1 d G U P A 2
H22B H 0.8332 0.5908 0.6836 0.029 Uiso 0.294(2) 1 calc R U P A 2
C23A C 0.9352(19) 0.5785(14) 0.7908(15) 0.0240(6) Uiso 0.294(2) 1 d G U P A 2
H23B H 0.9802 0.6285 0.7693 0.029 Uiso 0.294(2) 1 calc R U P A 2
C24A C 0.957(2) 0.5278(14) 0.8732(15) 0.0240(6) Uiso 0.294(2) 1 d G U P A 2
H24B H 1.0165 0.5431 0.9079 0.029 Uiso 0.294(2) 1 calc R U P A 2
C25A C 0.891(3) 0.4546(16) 0.9046(14) 0.0240(6) Uiso 0.294(2) 1 d G U P A 2
H25B H 0.9059 0.4199 0.9609 0.029 Uiso 0.294(2) 1 calc R U P A 2
C26A C 0.804(3) 0.432(2) 0.854(2) 0.0240(6) Uiso 0.294(2) 1 d G U P A 2
H26B H 0.7589 0.3822 0.8753 0.029 Uiso 0.294(2) 1 calc R U P A 2
C31A C 0.562(2) 0.5693(13) 0.673(2) 0.0240(6) Uiso 0.294(2) 1 d G U P A 2
C32A C 0.5639(15) 0.6611(16) 0.7144(15) 0.0240(6) Uiso 0.294(2) 1 d G U P A 2
H32B H 0.6201 0.6581 0.7588 0.029 Uiso 0.294(2) 1 calc R U P A 2
C33A C 0.4833(12) 0.7574(13) 0.6905(10) 0.0240(6) Uiso 0.294(2) 1 d G U P A 2
H33B H 0.4845 0.8201 0.7186 0.029 Uiso 0.294(2) 1 calc R U P A 2
C34A C 0.4011(14) 0.7618(15) 0.6257(11) 0.0240(6) Uiso 0.294(2) 1 d G U P A 2
H34B H 0.3461 0.8276 0.6093 0.029 Uiso 0.294(2) 1 calc R U P A 2
C35A C 0.399(2) 0.670(2) 0.5847(14) 0.0240(6) Uiso 0.294(2) 1 d G U P A 2
H35B H 0.3432 0.6730 0.5404 0.029 Uiso 0.294(2) 1 calc R U P A 2
C36A C 0.480(3) 0.5737(16) 0.609(2) 0.0240(6) Uiso 0.294(2) 1 d G U P A 2
H36B H 0.4787 0.5110 0.5806 0.029 Uiso 0.294(2) 1 calc R U P A 2
C41A C 0.372(3) 0.506(2) 0.834(2) 0.0240(6) Uiso 0.294(2) 1 d G U P A 2
C42A C 0.415(2) 0.5415(18) 0.9069(15) 0.0240(6) Uiso 0.294(2) 1 d G U P A 2
H42B H 0.4821 0.4960 0.9363 0.029 Uiso 0.294(2) 1 calc R U P A 2
C43A C 0.361(2) 0.644(2) 0.9364(13) 0.0240(6) Uiso 0.294(2) 1 d G U P A 2
H43B H 0.3902 0.6687 0.9861 0.029 Uiso 0.294(2) 1 calc R U P A 2
C44A C 0.262(2) 0.7108(19) 0.8933(18) 0.0240(6) Uiso 0.294(2) 1 d G U P A 2
H44B H 0.2252 0.7810 0.9135 0.029 Uiso 0.294(2) 1 calc R U P A 2
C45A C 0.219(3) 0.675(3) 0.821(2) 0.0240(6) Uiso 0.294(2) 1 d G U P A 2
H45B H 0.1520 0.7205 0.7913 0.029 Uiso 0.294(2) 1 calc R U P A 2
C46A C 0.274(3) 0.572(3) 0.791(2) 0.0240(6) Uiso 0.294(2) 1 d G U P A 2
H46B H 0.2439 0.5478 0.7415 0.029 Uiso 0.294(2) 1 calc R U P A 2
C51A C 0.357(2) 0.334(3) 0.716(2) 0.0240(6) Uiso 0.294(2) 1 d G U P A 2
C52A C 0.238(2) 0.3200(18) 0.7476(12) 0.0240(6) Uiso 0.294(2) 1 d G U P A 2
H52B H 0.2032 0.3355 0.8083 0.029 Uiso 0.294(2) 1 calc R U P A 2
C53A C 0.1696(14) 0.2832(11) 0.6902(9) 0.0240(6) Uiso 0.294(2) 1 d G U P A 2
H53B H 0.0881 0.2734 0.7116 0.029 Uiso 0.294(2) 1 calc R U P A 2
C54A C 0.2204(16) 0.2605(12) 0.6014(9) 0.0240(6) Uiso 0.294(2) 1 d G U P A 2
H54B H 0.1737 0.2353 0.5621 0.029 Uiso 0.294(2) 1 calc R U P A 2
C55A C 0.3396(18) 0.275(2) 0.5700(14) 0.0240(6) Uiso 0.294(2) 1 d G U P A 2
H55B H 0.3744 0.2593 0.5093 0.029 Uiso 0.294(2) 1 calc R U P A 2
C56A C 0.4080(18) 0.312(3) 0.627(2) 0.0240(6) Uiso 0.294(2) 1 d G U P A 2
H56B H 0.4895 0.3214 0.6059 0.029 Uiso 0.294(2) 1 calc R U P A 2
C61A C 0.4310(19) 0.2937(18) 0.8913(10) 0.0240(6) Uiso 0.294(2) 1 d G U P A 2
C62A C 0.3281(15) 0.3246(12) 0.9578(11) 0.0240(6) Uiso 0.294(2) 1 d G U P A 2
H62B H 0.2650 0.3897 0.9519 0.029 Uiso 0.294(2) 1 calc R U P A 2
C63A C 0.3176(11) 0.2603(11) 1.0329(9) 0.0240(6) Uiso 0.294(2) 1 d G U P A 2
H63B H 0.2473 0.2815 1.0783 0.029 Uiso 0.294(2) 1 calc R U P A 2
C64A C 0.4100(14) 0.1650(11) 1.0415(10) 0.0240(6) Uiso 0.294(2) 1 d G U P A 2
H64B H 0.4029 0.1211 1.0928 0.029 Uiso 0.294(2) 1 calc R U P A 2
C65A C 0.5129(15) 0.1341(14) 0.9750(13) 0.0240(6) Uiso 0.294(2) 1 d G U P A 2
H65B H 0.5760 0.0689 0.9809 0.029 Uiso 0.294(2) 1 calc R U P A 2
C66A C 0.5234(17) 0.198(2) 0.9000(12) 0.0240(6) Uiso 0.294(2) 1 d G U P A 2
C71A C 0.6767(9) 0.0435(8) 0.5524(6) 0.0240(6) Uiso 0.294(2) 1 d D U P A 2
H71D H 0.6560 -0.0083 0.5164 0.036 Uiso 0.294(2) 1 calc R U P A 2
H71E H 0.7605 0.0528 0.5284 0.036 Uiso 0.294(2) 1 calc R U P A 2
H71F H 0.6110 0.1110 0.5498 0.036 Uiso 0.294(2) 1 calc R U P A 2
C72A C 0.5079(11) 0.0308(15) 0.7181(10) 0.0240(6) Uiso 0.294(2) 1 d D U P A 2
H72D H 0.4615 -0.0034 0.6824 0.036 Uiso 0.294(2) 1 calc R U P A 2
H72E H 0.4716 0.1074 0.7150 0.036 Uiso 0.294(2) 1 calc R U P A 2
H72F H 0.4997 0.0066 0.7809 0.036 Uiso 0.294(2) 1 calc R U P A 2
C73A C 0.7484(12) -0.1490(8) 0.6624(8) 0.0240(6) Uiso 0.294(2) 1 d D U P A 2
H73D H 0.7061 -0.1752 0.6181 0.036 Uiso 0.294(2) 1 calc R U P A 2
H73E H 0.7339 -0.1826 0.7210 0.036 Uiso 0.294(2) 1 calc R U P A 2
H73F H 0.8407 -0.1657 0.6431 0.036 Uiso 0.294(2) 1 calc R U P A 2
C74A C 0.8837(15) -0.0935(13) 0.8711(10) 0.0240(6) Uiso 0.294(2) 1 d D U P A 2
H74D H 0.8930 -0.1607 0.8420 0.036 Uiso 0.294(2) 1 calc R U P A 2
H74E H 0.7989 -0.0710 0.9056 0.036 Uiso 0.294(2) 1 calc R U P A 2
H74F H 0.9500 -0.1025 0.9116 0.036 Uiso 0.294(2) 1 calc R U P A 2
C75A C 1.0497(13) -0.0518(14) 0.7054(11) 0.0240(6) Uiso 0.294(2) 1 d D U P A 2
H75D H 1.1228 -0.0770 0.7404 0.036 Uiso 0.294(2) 1 calc R U P A 2
H75E H 1.0665 0.0012 0.6613 0.036 Uiso 0.294(2) 1 calc R U P A 2
H75F H 1.0374 -0.1111 0.6741 0.036 Uiso 0.294(2) 1 calc R U P A 2
C76A C 0.9317(13) 0.1210(11) 0.8455(9) 0.0240(6) Uiso 0.294(2) 1 d D U P A 2
H76D H 1.0171 0.0978 0.8660 0.036 Uiso 0.294(2) 1 calc R U P A 2
H76E H 0.8668 0.1407 0.8975 0.036 Uiso 0.294(2) 1 calc R U P A 2
H76F H 0.9270 0.1819 0.8048 0.036 Uiso 0.294(2) 1 calc R U P A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mg N 1.962(8) . ?
Mg C66 2.124(4) . ?
Mg C1 2.167(11) . ?
Mg P2 2.976(6) . ?
Mg Si2 3.061(4) . ?
Mg Si1 3.066(3) . ?
P1 C1 1.633(18) . ?
P1 C31 1.816(11) . ?
P1 C11 1.835(8) . ?
P1 C21 1.860(7) . ?
P2 C1 1.666(15) . ?
P2 C61 1.805(7) . ?
P2 C41 1.818(8) . ?
P2 C51 1.850(7) . ?
Si1 N 1.690(6) . ?
Si1 C72 1.863(8) . ?
Si1 C73 1.868(5) . ?
Si1 C71 1.875(7) . ?
Si2 N 1.692(7) . ?
Si2 C75 1.867(8) . ?
Si2 C76 1.857(8) . ?
Si2 C74 1.879(8) . ?
C11 C12 1.3900 . ?
C11 C16 1.3900 . ?
C12 C13 1.3900 . ?
C12 H12A 0.9500 . ?
C13 C14 1.3900 . ?
C13 H13A 0.9500 . ?
C14 C15 1.3900 . ?
C14 H14A 0.9500 . ?
C15 C16 1.3900 . ?
C15 H15A 0.9500 . ?
C16 H16A 0.9500 . ?
C21 C22 1.3900 . ?
C21 C26 1.3900 . ?
C22 C23 1.3900 . ?
C22 H22A 0.9500 . ?
C23 C24 1.3900 . ?
C23 H23A 0.9500 . ?
C24 C25 1.3900 . ?
C24 H24A 0.9500 . ?
C25 C26 1.3900 . ?
C25 H25A 0.9500 . ?
C26 H26A 0.9500 . ?
C31 C32 1.3900 . ?
C31 C36 1.3900 . ?
C32 C33 1.3900 . ?
C32 H32A 0.9500 . ?
C33 C34 1.3900 . ?
C33 H33A 0.9500 . ?
C34 C35 1.3900 . ?
C34 H34A 0.9500 . ?
C35 C36 1.3900 . ?
C35 H35A 0.9500 . ?
C36 H36A 0.9500 . ?
C41 C42 1.3900 . ?
C41 C46 1.3900 . ?
C42 C43 1.3900 . ?
C42 H42A 0.9500 . ?
C43 C44 1.3900 . ?
C43 H43A 0.9500 . ?
C44 C45 1.3900 . ?
C44 H44A 0.9500 . ?
C45 C46 1.3900 . ?
C45 H45A 0.9500 . ?
C46 H46A 0.9500 . ?
C51 C52 1.3900 . ?
C51 C56 1.3900 . ?
C52 C53 1.3900 . ?
C52 H52A 0.9500 . ?
C53 C54 1.3900 . ?
C53 H53A 0.9500 . ?
C54 C55 1.3900 . ?
C54 H54A 0.9500 . ?
C55 C56 1.3900 . ?
C55 H55A 0.9500 . ?
C56 H56A 0.9500 . ?
C61 C62 1.3900 . ?
C61 C66 1.3900 . ?
C62 C63 1.3900 . ?
C62 H62A 0.9500 . ?
C63 C64 1.3900 . ?
C63 H63A 0.9500 . ?
C64 C65 1.3900 . ?
C64 H64A 0.9500 . ?
C65 C66 1.3900 . ?
C65 H65A 0.9500 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
MgA NA 1.970(14) . ?
MgA C66A 2.110(14) . ?
MgA C1A 2.159(19) . ?
MgA Si2A 2.904(7) . ?
MgA P2A 2.952(14) . ?
MgA Si1A 3.116(6) . ?
P2A C51A 1.76(2) . ?
P2A C61A 1.79(2) . ?
P2A C1A 1.81(5) . ?
P2A C41A 1.85(3) . ?
P1A C1A 1.71(4) . ?
P1A C21A 1.76(2) . ?
P1A C31A 1.83(2) . ?
P1A C11A 1.83(2) . ?
Si1A NA 1.701(10) . ?
Si1A C73A 1.855(11) . ?
Si1A C71A 1.874(10) . ?
Si1A C72A 1.874(11) . ?
Si2A NA 1.692(10) . ?
Si2A C74A 1.871(12) . ?
Si2A C75A 1.881(12) . ?
Si2A C76A 1.916(10) . ?
C11A C12A 1.3900 . ?
C11A C16A 1.3900 . ?
C12A C13A 1.3900 . ?
C12A H12B 0.9500 . ?
C13A C14A 1.3900 . ?
C13A H13B 0.9500 . ?
C14A C15A 1.3900 . ?
C14A H14B 0.9500 . ?
C15A C16A 1.3900 . ?
C15A H15B 0.9500 . ?
C16A H16B 0.9500 . ?
C21A C22A 1.3900 . ?
C21A C26A 1.3900 . ?
C22A C23A 1.3900 . ?
C22A H22B 0.9500 . ?
C23A C24A 1.3900 . ?
C23A H23B 0.9500 . ?
C24A C25A 1.3900 . ?
C24A H24B 0.9500 . ?
C25A C26A 1.3900 . ?
C25A H25B 0.9500 . ?
C26A H26B 0.9500 . ?
C31A C32A 1.3900 . ?
C31A C36A 1.3900 . ?
C32A C33A 1.3900 . ?
C32A H32B 0.9500 . ?
C33A C34A 1.3900 . ?
C33A H33B 0.9500 . ?
C34A C35A 1.3900 . ?
C34A H34B 0.9500 . ?
C35A C36A 1.3900 . ?
C35A H35B 0.9500 . ?
C36A H36B 0.9500 . ?
C41A C42A 1.3900 . ?
C41A C46A 1.3900 . ?
C42A C43A 1.3900 . ?
C42A H42B 0.9500 . ?
C43A C44A 1.3900 . ?
C43A H43B 0.9500 . ?
C44A C45A 1.3900 . ?
C44A H44B 0.9500 . ?
C45A C46A 1.3900 . ?
C45A H45B 0.9500 . ?
C46A H46B 0.9500 . ?
C51A C52A 1.3900 . ?
C51A C56A 1.3900 . ?
C52A C53A 1.3900 . ?
C52A H52B 0.9500 . ?
C53A C54A 1.3900 . ?
C53A H53B 0.9500 . ?
C54A C55A 1.3900 . ?
C54A H54B 0.9500 . ?
C55A C56A 1.3900 . ?
C55A H55B 0.9500 . ?
C56A H56B 0.9500 . ?
C61A C62A 1.3900 . ?
C61A C66A 1.3900 . ?
C62A C63A 1.3900 . ?
C62A H62B 0.9500 . ?
C63A C64A 1.3900 . ?
C63A H63B 0.9500 . ?
C64A C65A 1.3900 . ?
C64A H64B 0.9500 . ?
C65A C66A 1.3900 . ?
C65A H65B 0.9500 . ?
C71A H71D 0.9800 . ?
C71A H71E 0.9800 . ?
C71A H71F 0.9800 . ?
C72A H72D 0.9800 . ?
C72A H72E 0.9800 . ?
C72A H72F 0.9800 . ?
C73A H73D 0.9800 . ?
C73A H73E 0.9800 . ?
C73A H73F 0.9800 . ?
C74A H74D 0.9800 . ?
C74A H74E 0.9800 . ?
C74A H74F 0.9800 . ?
C75A H75D 0.9800 . ?
C75A H75E 0.9800 . ?
C75A H75F 0.9800 . ?
C76A H76D 0.9800 . ?
C76A H76E 0.9800 . ?
C76A H76F 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
N Mg C66 132.4(4) . . ?
N Mg C1 132.8(6) . . ?
C66 Mg C1 94.8(5) . . ?
N Mg P2 160.9(3) . . ?
C66 Mg P2 63.4(2) . . ?
C1 Mg P2 33.3(4) . . ?
N Mg Si2 30.4(2) . . ?
C66 Mg Si2 119.8(2) . . ?
C1 Mg Si2 130.8(4) . . ?
P2 Mg Si2 138.02(11) . . ?
N Mg Si1 30.3(2) . . ?
C66 Mg Si1 122.64(19) . . ?
C1 Mg Si1 130.2(4) . . ?
P2 Mg Si1 158.95(11) . . ?
Si2 Mg Si1 59.69(9) . . ?
C1 P1 C31 117.7(6) . . ?
C1 P1 C11 112.9(5) . . ?
C31 P1 C11 104.7(5) . . ?
C1 P1 C21 112.4(6) . . ?
C31 P1 C21 104.3(6) . . ?
C11 P1 C21 103.4(5) . . ?
C1 P2 C61 110.5(6) . . ?
C1 P2 C41 117.8(6) . . ?
C61 P2 C41 107.1(5) . . ?
C1 P2 C51 113.2(6) . . ?
C61 P2 C51 102.2(5) . . ?
C41 P2 C51 104.7(5) . . ?
C1 P2 Mg 45.6(5) . . ?
C61 P2 Mg 68.7(3) . . ?
C41 P2 Mg 149.6(4) . . ?
C51 P2 Mg 105.6(4) . . ?
N Si1 C72 110.4(5) . . ?
N Si1 C73 114.3(4) . . ?
C72 Si1 C73 105.5(5) . . ?
N Si1 C71 109.8(6) . . ?
C72 Si1 C71 109.7(7) . . ?
C73 Si1 C71 107.0(3) . . ?
N Si1 Mg 35.8(3) . . ?
C72 Si1 Mg 95.0(3) . . ?
C73 Si1 Mg 149.5(3) . . ?
C71 Si1 Mg 86.3(3) . . ?
N Si2 C75 115.0(6) . . ?
N Si2 C76 105.1(4) . . ?
C75 Si2 C76 104.0(5) . . ?
N Si2 C74 116.8(6) . . ?
C75 Si2 C74 107.9(6) . . ?
C76 Si2 C74 106.9(5) . . ?
N Si2 Mg 35.9(3) . . ?
C75 Si2 Mg 109.5(4) . . ?
C76 Si2 Mg 72.3(3) . . ?
C74 Si2 Mg 141.6(4) . . ?
Si2 N Si1 128.7(4) . . ?
Si2 N Mg 113.6(4) . . ?
Si1 N Mg 114.0(5) . . ?
P1 C1 P2 124.6(5) . . ?
P1 C1 Mg 132.8(6) . . ?
P2 C1 Mg 101.1(9) . . ?
C12 C11 C16 120.0 . . ?
C12 C11 P1 120.5(5) . . ?
C16 C11 P1 119.4(5) . . ?
C11 C12 C13 120.0 . . ?
C11 C12 H12A 120.0 . . ?
C13 C12 H12A 120.0 . . ?
C12 C13 C14 120.0 . . ?
C12 C13 H13A 120.0 . . ?
C14 C13 H13A 120.0 . . ?
C13 C14 C15 120.0 . . ?
C13 C14 H14A 120.0 . . ?
C15 C14 H14A 120.0 . . ?
C14 C15 C16 120.0 . . ?
C14 C15 H15A 120.0 . . ?
C16 C15 H15A 120.0 . . ?
C15 C16 C11 120.0 . . ?
C15 C16 H16A 120.0 . . ?
C11 C16 H16A 120.0 . . ?
C22 C21 C26 120.0 . . ?
C22 C21 P1 122.4(7) . . ?
C26 C21 P1 117.6(7) . . ?
C21 C22 C23 120.0 . . ?
C21 C22 H22A 120.0 . . ?
C23 C22 H22A 120.0 . . ?
C24 C23 C22 120.0 . . ?
C24 C23 H23A 120.0 . . ?
C22 C23 H23A 120.0 . . ?
C23 C24 C25 120.0 . . ?
C23 C24 H24A 120.0 . . ?
C25 C24 H24A 120.0 . . ?
C24 C25 C26 120.0 . . ?
C24 C25 H25A 120.0 . . ?
C26 C25 H25A 120.0 . . ?
C25 C26 C21 120.0 . . ?
C25 C26 H26A 120.0 . . ?
C21 C26 H26A 120.0 . . ?
C32 C31 C36 120.0 . . ?
C32 C31 P1 115.9(7) . . ?
C36 C31 P1 124.1(7) . . ?
C31 C32 C33 120.0 . . ?
C31 C32 H32A 120.0 . . ?
C33 C32 H32A 120.0 . . ?
C32 C33 C34 120.0 . . ?
C32 C33 H33A 120.0 . . ?
C34 C33 H33A 120.0 . . ?
C33 C34 C35 120.0 . . ?
C33 C34 H34A 120.0 . . ?
C35 C34 H34A 120.0 . . ?
C36 C35 C34 120.0 . . ?
C36 C35 H35A 120.0 . . ?
C34 C35 H35A 120.0 . . ?
C35 C36 C31 120.0 . . ?
C35 C36 H36A 120.0 . . ?
C31 C36 H36A 120.0 . . ?
C42 C41 C46 120.0 . . ?
C42 C41 P2 125.2(6) . . ?
C46 C41 P2 114.7(6) . . ?
C41 C42 C43 120.0 . . ?
C41 C42 H42A 120.0 . . ?
C43 C42 H42A 120.0 . . ?
C42 C43 C44 120.0 . . ?
C42 C43 H43A 120.0 . . ?
C44 C43 H43A 120.0 . . ?
C45 C44 C43 120.0 . . ?
C45 C44 H44A 120.0 . . ?
C43 C44 H44A 120.0 . . ?
C44 C45 C46 120.0 . . ?
C44 C45 H45A 120.0 . . ?
C46 C45 H45A 120.0 . . ?
C45 C46 C41 120.0 . . ?
C45 C46 H46A 120.0 . . ?
C41 C46 H46A 120.0 . . ?
C52 C51 C56 120.0 . . ?
C52 C51 P2 121.8(6) . . ?
C56 C51 P2 118.1(6) . . ?
C51 C52 C53 120.0 . . ?
C51 C52 H52A 120.0 . . ?
C53 C52 H52A 120.0 . . ?
C54 C53 C52 120.0 . . ?
C54 C53 H53A 120.0 . . ?
C52 C53 H53A 120.0 . . ?
C55 C54 C53 120.0 . . ?
C55 C54 H54A 120.0 . . ?
C53 C54 H54A 120.0 . . ?
C56 C55 C54 120.0 . . ?
C56 C55 H55A 120.0 . . ?
C54 C55 H55A 120.0 . . ?
C55 C56 C51 120.0 . . ?
C55 C56 H56A 120.0 . . ?
C51 C56 H56A 120.0 . . ?
C62 C61 C66 120.0 . . ?
C62 C61 P2 119.9(4) . . ?
C66 C61 P2 120.1(4) . . ?
C61 C62 C63 120.0 . . ?
C61 C62 H62A 120.0 . . ?
C63 C62 H62A 120.0 . . ?
C64 C63 C62 120.0 . . ?
C64 C63 H63A 120.0 . . ?
C62 C63 H63A 120.0 . . ?
C65 C64 C63 120.0 . . ?
C65 C64 H64A 120.0 . . ?
C63 C64 H64A 120.0 . . ?
C66 C65 C64 120.0 . . ?
C66 C65 H65A 120.0 . . ?
C64 C65 H65A 120.0 . . ?
C65 C66 C61 120.0 . . ?
C65 C66 Mg 131.9(3) . . ?
C61 C66 Mg 107.4(3) . . ?
Si1 C71 H71A 109.5 . . ?
Si1 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
Si1 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
Si1 C72 H72A 109.5 . . ?
Si1 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
Si1 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
Si1 C73 H73A 109.5 . . ?
Si1 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
Si1 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
Si2 C74 H74A 109.5 . . ?
Si2 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
Si2 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
Si2 C75 H75A 109.5 . . ?
Si2 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
Si2 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
Si2 C76 H76A 109.5 . . ?
Si2 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
Si2 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
NA MgA C66A 126.3(11) . . ?
NA MgA C1A 133.4(16) . . ?
C66A MgA C1A 95.8(15) . . ?
NA MgA Si2A 34.3(3) . . ?
C66A MgA Si2A 121.5(7) . . ?
C1A MgA Si2A 138.1(13) . . ?
NA MgA P2A 144.9(5) . . ?
C66A MgA P2A 62.8(7) . . ?
C1A MgA P2A 37.7(13) . . ?
Si2A MgA P2A 175.6(4) . . ?
NA MgA Si1A 29.4(4) . . ?
C66A MgA Si1A 109.9(7) . . ?
C1A MgA Si1A 125.1(11) . . ?
Si2A MgA Si1A 62.44(14) . . ?
P2A MgA Si1A 117.8(3) . . ?
C51A P2A C61A 105.2(16) . . ?
C51A P2A C1A 114.9(19) . . ?
C61A P2A C1A 109.2(14) . . ?
C51A P2A C41A 111.8(16) . . ?
C61A P2A C41A 101.1(15) . . ?
C1A P2A C41A 113.4(15) . . ?
C51A P2A MgA 102.2(12) . . ?
C61A P2A MgA 70.0(8) . . ?
C1A P2A MgA 46.7(7) . . ?
C41A P2A MgA 146.0(12) . . ?
C1A P1A C21A 113.7(18) . . ?
C1A P1A C31A 117.2(17) . . ?
C21A P1A C31A 107.6(16) . . ?
C1A P1A C11A 112.5(18) . . ?
C21A P1A C11A 103.5(15) . . ?
C31A P1A C11A 100.7(15) . . ?
NA Si1A C73A 113.7(6) . . ?
NA Si1A C71A 112.4(10) . . ?
C73A Si1A C71A 103.8(6) . . ?
NA Si1A C72A 112.2(10) . . ?
C73A Si1A C72A 110.9(8) . . ?
C71A Si1A C72A 103.0(6) . . ?
NA Si1A MgA 34.7(5) . . ?
C73A Si1A MgA 142.1(4) . . ?
C71A Si1A MgA 108.7(4) . . ?
C72A Si1A MgA 80.4(6) . . ?
NA Si2A C74A 112.3(11) . . ?
NA Si2A C75A 113.6(10) . . ?
C74A Si2A C75A 106.8(9) . . ?
NA Si2A C76A 110.0(7) . . ?
C74A Si2A C76A 105.8(8) . . ?
C75A Si2A C76A 107.9(7) . . ?
NA Si2A MgA 41.0(5) . . ?
C74A Si2A MgA 110.7(6) . . ?
C75A Si2A MgA 141.0(7) . . ?
C76A Si2A MgA 71.5(4) . . ?
Si2A NA Si1A 134.2(9) . . ?
Si2A NA MgA 104.7(7) . . ?
Si1A NA MgA 115.9(8) . . ?
P1A C1A P2A 121.5(13) . . ?
P1A C1A MgA 143(2) . . ?
P2A C1A MgA 95.6(18) . . ?
C12A C11A C16A 120.0 . . ?
C12A C11A P1A 123.5(12) . . ?
C16A C11A P1A 116.4(12) . . ?
C13A C12A C11A 120.0 . . ?
C13A C12A H12B 120.0 . . ?
C11A C12A H12B 120.0 . . ?
C14A C13A C12A 120.0 . . ?
C14A C13A H13B 120.0 . . ?
C12A C13A H13B 120.0 . . ?
C13A C14A C15A 120.0 . . ?
C13A C14A H14B 120.0 . . ?
C15A C14A H14B 120.0 . . ?
C16A C15A C14A 120.0 . . ?
C16A C15A H15B 120.0 . . ?
C14A C15A H15B 120.0 . . ?
C15A C16A C11A 120.0 . . ?
C15A C16A H16B 120.0 . . ?
C11A C16A H16B 120.0 . . ?
C22A C21A C26A 120.0 . . ?
C22A C21A P1A 121.0(17) . . ?
C26A C21A P1A 118.9(17) . . ?
C21A C22A C23A 120.0 . . ?
C21A C22A H22B 120.0 . . ?
C23A C22A H22B 120.0 . . ?
C24A C23A C22A 120.0 . . ?
C24A C23A H23B 120.0 . . ?
C22A C23A H23B 120.0 . . ?
C23A C24A C25A 120.0 . . ?
C23A C24A H24B 120.0 . . ?
C25A C24A H24B 120.0 . . ?
C26A C25A C24A 120.0 . . ?
C26A C25A H25B 120.0 . . ?
C24A C25A H25B 120.0 . . ?
C25A C26A C21A 120.0 . . ?
C25A C26A H26B 120.0 . . ?
C21A C26A H26B 120.0 . . ?
C32A C31A C36A 120.0 . . ?
C32A C31A P1A 116.5(17) . . ?
C36A C31A P1A 123.4(17) . . ?
C31A C32A C33A 120.0 . . ?
C31A C32A H32B 120.0 . . ?
C33A C32A H32B 120.0 . . ?
C32A C33A C34A 120.0 . . ?
C32A C33A H33B 120.0 . . ?
C34A C33A H33B 120.0 . . ?
C35A C34A C33A 120.0 . . ?
C35A C34A H34B 120.0 . . ?
C33A C34A H34B 120.0 . . ?
C34A C35A C36A 120.0 . . ?
C34A C35A H35B 120.0 . . ?
C36A C35A H35B 120.0 . . ?
C35A C36A C31A 120.0 . . ?
C35A C36A H36B 120.0 . . ?
C31A C36A H36B 120.0 . . ?
C42A C41A C46A 120.0 . . ?
C42A C41A P2A 120.3(18) . . ?
C46A C41A P2A 119.7(18) . . ?
C43A C42A C41A 120.0 . . ?
C43A C42A H42B 120.0 . . ?
C41A C42A H42B 120.0 . . ?
C44A C43A C42A 120.0 . . ?
C44A C43A H43B 120.0 . . ?
C42A C43A H43B 120.0 . . ?
C43A C44A C45A 120.0 . . ?
C43A C44A H44B 120.0 . . ?
C45A C44A H44B 120.0 . . ?
C44A C45A C46A 120.0 . . ?
C44A C45A H45B 120.0 . . ?
C46A C45A H45B 120.0 . . ?
C45A C46A C41A 120.0 . . ?
C45A C46A H46B 120.0 . . ?
C41A C46A H46B 120.0 . . ?
C52A C51A C56A 120.0 . . ?
C52A C51A P2A 119.5(18) . . ?
C56A C51A P2A 120.3(18) . . ?
C51A C52A C53A 120.0 . . ?
C51A C52A H52B 120.0 . . ?
C53A C52A H52B 120.0 . . ?
C54A C53A C52A 120.0 . . ?
C54A C53A H53B 120.0 . . ?
C52A C53A H53B 120.0 . . ?
C55A C54A C53A 120.0 . . ?
C55A C54A H54B 120.0 . . ?
C53A C54A H54B 120.0 . . ?
C56A C55A C54A 120.0 . . ?
C56A C55A H55B 120.0 . . ?
C54A C55A H55B 120.0 . . ?
C55A C56A C51A 120.0 . . ?
C55A C56A H56B 120.0 . . ?
C51A C56A H56B 120.0 . . ?
C62A C61A C66A 120.0 . . ?
C62A C61A P2A 122.2(13) . . ?
C66A C61A P2A 117.8(13) . . ?
C61A C62A C63A 120.0 . . ?
C61A C62A H62B 120.0 . . ?
C63A C62A H62B 120.0 . . ?
C64A C63A C62A 120.0 . . ?
C64A C63A H63B 120.0 . . ?
C62A C63A H63B 120.0 . . ?
C63A C64A C65A 120.0 . . ?
C63A C64A H64B 120.0 . . ?
C65A C64A H64B 120.0 . . ?
C64A C65A C66A 120.0 . . ?
C64A C65A H65B 120.0 . . ?
C66A C65A H65B 120.0 . . ?
C65A C66A C61A 120.0 . . ?
C65A C66A MgA 130.6(12) . . ?
C61A C66A MgA 109.2(12) . . ?
Si1A C71A H71D 109.5 . . ?
Si1A C71A H71E 109.5 . . ?
H71D C71A H71E 109.5 . . ?
Si1A C71A H71F 109.5 . . ?
H71D C71A H71F 109.5 . . ?
H71E C71A H71F 109.5 . . ?
Si1A C72A H72D 109.5 . . ?
Si1A C72A H72E 109.5 . . ?
H72D C72A H72E 109.5 . . ?
Si1A C72A H72F 109.5 . . ?
H72D C72A H72F 109.5 . . ?
H72E C72A H72F 109.5 . . ?
Si1A C73A H73D 109.5 . . ?
Si1A C73A H73E 109.5 . . ?
H73D C73A H73E 109.5 . . ?
Si1A C73A H73F 109.5 . . ?
H73D C73A H73F 109.5 . . ?
H73E C73A H73F 109.5 . . ?
Si2A C74A H74D 109.5 . . ?
Si2A C74A H74E 109.5 . . ?
H74D C74A H74E 109.5 . . ?
Si2A C74A H74F 109.5 . . ?
H74D C74A H74F 109.5 . . ?
H74E C74A H74F 109.5 . . ?
Si2A C75A H75D 109.5 . . ?
Si2A C75A H75E 109.5 . . ?
H75D C75A H75E 109.5 . . ?
Si2A C75A H75F 109.5 . . ?
H75D C75A H75F 109.5 . . ?
H75E C75A H75F 109.5 . . ?
Si2A C76A H76D 109.5 . . ?
Si2A C76A H76E 109.5 . . ?
H76D C76A H76E 109.5 . . ?
Si2A C76A H76F 109.5 . . ?
H76D C76A H76F 109.5 . . ?
H76E C76A H76F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C75 Si2 N Si1 67.8(11) . . . . ?
C76 Si2 N Si1 -178.4(9) . . . . ?
C74 Si2 N Si1 -60.2(11) . . . . ?
Mg Si2 N Si1 156.8(15) . . . . ?
C75 Si2 N Mg -89.0(7) . . . . ?
C76 Si2 N Mg 24.8(8) . . . . ?
C74 Si2 N Mg 143.0(6) . . . . ?
C72 Si1 N Si2 134.1(9) . . . . ?
C73 Si1 N Si2 15.4(12) . . . . ?
C71 Si1 N Si2 -104.9(10) . . . . ?
Mg Si1 N Si2 -156.7(15) . . . . ?
C72 Si1 N Mg -69.2(8) . . . . ?
C73 Si1 N Mg 172.1(4) . . . . ?
C71 Si1 N Mg 51.8(8) . . . . ?
C31 P1 C1 P2 -16.6(12) . . . . ?
C11 P1 C1 P2 -138.9(8) . . . . ?
C21 P1 C1 P2 104.6(10) . . . . ?
C31 P1 C1 Mg 179.9(8) . . . . ?
C11 P1 C1 Mg 57.6(11) . . . . ?
C21 P1 C1 Mg -58.8(11) . . . . ?
C61 P2 C1 P1 -143.2(9) . . . . ?
C41 P2 C1 P1 -19.7(12) . . . . ?
C51 P2 C1 P1 102.8(9) . . . . ?
Mg P2 C1 P1 -167.7(12) . . . . ?
C61 P2 C1 Mg 24.5(6) . . . . ?
C41 P2 C1 Mg 148.0(5) . . . . ?
C51 P2 C1 Mg -89.4(7) . . . . ?
C1 P1 C11 C12 151.6(5) . . . . ?
C31 P1 C11 C12 22.3(6) . . . . ?
C21 P1 C11 C12 -86.7(6) . . . . ?
C1 P1 C11 C16 -26.7(6) . . . . ?
C31 P1 C11 C16 -156.0(5) . . . . ?
C21 P1 C11 C16 95.0(4) . . . . ?
C16 C11 C12 C13 0.0 . . . . ?
P1 C11 C12 C13 -178.3(4) . . . . ?
C11 C12 C13 C14 0.0 . . . . ?
C12 C13 C14 C15 0.0 . . . . ?
C13 C14 C15 C16 0.0 . . . . ?
C14 C15 C16 C11 0.0 . . . . ?
C12 C11 C16 C15 0.0 . . . . ?
P1 C11 C16 C15 178.3(4) . . . . ?
C1 P1 C21 C22 170.7(6) . . . . ?
C31 P1 C21 C22 -60.6(8) . . . . ?
C11 P1 C21 C22 48.7(7) . . . . ?
C1 P1 C21 C26 -8.7(7) . . . . ?
C31 P1 C21 C26 119.9(5) . . . . ?
C11 P1 C21 C26 -130.8(5) . . . . ?
C26 C21 C22 C23 0.0 . . . . ?
P1 C21 C22 C23 -179.4(8) . . . . ?
C21 C22 C23 C24 0.0 . . . . ?
C22 C23 C24 C25 0.0 . . . . ?
C23 C24 C25 C26 0.0 . . . . ?
C24 C25 C26 C21 0.0 . . . . ?
C22 C21 C26 C25 0.0 . . . . ?
P1 C21 C26 C25 179.5(8) . . . . ?
C1 P1 C31 C32 -64.5(9) . . . . ?
C11 P1 C31 C32 61.9(7) . . . . ?
C21 P1 C31 C32 170.2(6) . . . . ?
C1 P1 C31 C36 115.0(7) . . . . ?
C11 P1 C31 C36 -118.6(5) . . . . ?
C21 P1 C31 C36 -10.3(7) . . . . ?
C36 C31 C32 C33 0.0 . . . . ?
P1 C31 C32 C33 179.6(7) . . . . ?
C31 C32 C33 C34 0.0 . . . . ?
C32 C33 C34 C35 0.0 . . . . ?
C33 C34 C35 C36 0.0 . . . . ?
C34 C35 C36 C31 0.0 . . . . ?
C32 C31 C36 C35 0.0 . . . . ?
P1 C31 C36 C35 -179.5(8) . . . . ?
C1 P2 C41 C42 108.3(8) . . . . ?
C61 P2 C41 C42 -126.5(6) . . . . ?
C51 P2 C41 C42 -18.5(8) . . . . ?
Mg P2 C41 C42 156.6(5) . . . . ?
C1 P2 C41 C46 -66.9(7) . . . . ?
C61 P2 C41 C46 58.3(5) . . . . ?
C51 P2 C41 C46 166.3(5) . . . . ?
Mg P2 C41 C46 -18.6(10) . . . . ?
C46 C41 C42 C43 0.0 . . . . ?
P2 C41 C42 C43 -175.0(8) . . . . ?
C41 C42 C43 C44 0.0 . . . . ?
C42 C43 C44 C45 0.0 . . . . ?
C43 C44 C45 C46 0.0 . . . . ?
C44 C45 C46 C41 0.0 . . . . ?
C42 C41 C46 C45 0.0 . . . . ?
P2 C41 C46 C45 175.5(7) . . . . ?
C1 P2 C51 C52 172.4(7) . . . . ?
C61 P2 C51 C52 53.5(7) . . . . ?
C41 P2 C51 C52 -58.1(8) . . . . ?
Mg P2 C51 C52 124.5(5) . . . . ?
C1 P2 C51 C56 -4.6(8) . . . . ?
C61 P2 C51 C56 -123.4(5) . . . . ?
C41 P2 C51 C56 125.0(6) . . . . ?
Mg P2 C51 C56 -52.5(5) . . . . ?
C56 C51 C52 C53 0.0 . . . . ?
P2 C51 C52 C53 -176.9(8) . . . . ?
C51 C52 C53 C54 0.0 . . . . ?
C52 C53 C54 C55 0.0 . . . . ?
C53 C54 C55 C56 0.0 . . . . ?
C54 C55 C56 C51 0.0 . . . . ?
C52 C51 C56 C55 0.0 . . . . ?
P2 C51 C56 C55 177.0(8) . . . . ?
C1 P2 C61 C62 154.9(5) . . . . ?
C41 P2 C61 C62 25.4(6) . . . . ?
C51 P2 C61 C62 -84.4(6) . . . . ?
Mg P2 C61 C62 173.4(5) . . . . ?
C1 P2 C61 C66 -24.3(7) . . . . ?
C41 P2 C61 C66 -153.8(6) . . . . ?
C51 P2 C61 C66 96.4(6) . . . . ?
Mg P2 C61 C66 -5.8(4) . . . . ?
C66 C61 C62 C63 0.0 . . . . ?
P2 C61 C62 C63 -179.2(6) . . . . ?
C61 C62 C63 C64 0.0 . . . . ?
C62 C63 C64 C65 0.0 . . . . ?
C63 C64 C65 C66 0.0 . . . . ?
C64 C65 C66 C61 0.0 . . . . ?
C64 C65 C66 Mg 168.8(6) . . . . ?
C62 C61 C66 C65 0.0 . . . . ?
P2 C61 C66 C65 179.2(6) . . . . ?
C62 C61 C66 Mg -171.3(5) . . . . ?
P2 C61 C66 Mg 7.9(5) . . . . ?
C74A Si2A NA Si1A -56(3) . . . . ?
C75A Si2A NA Si1A 66(3) . . . . ?
C76A Si2A NA Si1A -173(2) . . . . ?
MgA Si2A NA Si1A -152(3) . . . . ?
C74A Si2A NA MgA 96.4(11) . . . . ?
C75A Si2A NA MgA -142.2(10) . . . . ?
C76A Si2A NA MgA -21.2(16) . . . . ?
C73A Si1A NA Si2A -2(3) . . . . ?
C71A Si1A NA Si2A -119(2) . . . . ?
C72A Si1A NA Si2A 125(2) . . . . ?
MgA Si1A NA Si2A 150(4) . . . . ?
C73A Si1A NA MgA -151.7(10) . . . . ?
C71A Si1A NA MgA 90.7(15) . . . . ?
C72A Si1A NA MgA -24.9(17) . . . . ?
C21A P1A C1A P2A 113(3) . . . . ?
C31A P1A C1A P2A -14(4) . . . . ?
C11A P1A C1A P2A -130(2) . . . . ?
C21A P1A C1A MgA -63(4) . . . . ?
C31A P1A C1A MgA 170(3) . . . . ?
C11A P1A C1A MgA 54(4) . . . . ?
C51A P2A C1A P1A 99(3) . . . . ?
C61A P2A C1A P1A -143(2) . . . . ?
C41A P2A C1A P1A -31(3) . . . . ?
MgA P2A C1A P1A -178(4) . . . . ?
C51A P2A C1A MgA -83(2) . . . . ?
C61A P2A C1A MgA 34.5(19) . . . . ?
C41A P2A C1A MgA 146.4(15) . . . . ?
C1A P1A C11A C12A 158.9(16) . . . . ?
C21A P1A C11A C12A -77.9(18) . . . . ?
C31A P1A C11A C12A 33.3(17) . . . . ?
C1A P1A C11A C16A -24(2) . . . . ?
C21A P1A C11A C16A 98.9(17) . . . . ?
C31A P1A C11A C16A -149.8(15) . . . . ?
C16A C11A C12A C13A 0.0 . . . . ?
P1A C11A C12A C13A 176.8(18) . . . . ?
C11A C12A C13A C14A 0.0 . . . . ?
C12A C13A C14A C15A 0.0 . . . . ?
C13A C14A C15A C16A 0.0 . . . . ?
C14A C15A C16A C11A 0.0 . . . . ?
C12A C11A C16A C15A 0.0 . . . . ?
P1A C11A C16A C15A -177.0(16) . . . . ?
C1A P1A C21A C22A 174.6(19) . . . . ?
C31A P1A C21A C22A -54(2) . . . . ?
C11A P1A C21A C22A 52(2) . . . . ?
C1A P1A C21A C26A -2(2) . . . . ?
C31A P1A C21A C26A 129.6(16) . . . . ?
C11A P1A C21A C26A -124.3(15) . . . . ?
C26A C21A C22A C23A 0.0 . . . . ?
P1A C21A C22A C23A -177(2) . . . . ?
C21A C22A C23A C24A 0.0 . . . . ?
C22A C23A C24A C25A 0.0 . . . . ?
C23A C24A C25A C26A 0.0 . . . . ?
C24A C25A C26A C21A 0.0 . . . . ?
C22A C21A C26A C25A 0.0 . . . . ?
P1A C21A C26A C25A 177(2) . . . . ?
C1A P1A C31A C32A 121(2) . . . . ?
C21A P1A C31A C32A -9(2) . . . . ?
C11A P1A C31A C32A -117.0(15) . . . . ?
C1A P1A C31A C36A -62(2) . . . . ?
C21A P1A C31A C36A 168.1(14) . . . . ?
C11A P1A C31A C36A 60.0(15) . . . . ?
C36A C31A C32A C33A 0.0 . . . . ?
P1A C31A C32A C33A 177.1(19) . . . . ?
C31A C32A C33A C34A 0.0 . . . . ?
C32A C33A C34A C35A 0.0 . . . . ?
C33A C34A C35A C36A 0.0 . . . . ?
C34A C35A C36A C31A 0.0 . . . . ?
C32A C31A C36A C35A 0.0 . . . . ?
P1A C31A C36A C35A -177(2) . . . . ?
C51A P2A C41A C42A 167.7(18) . . . . ?
C61A P2A C41A C42A 56.2(19) . . . . ?
C1A P2A C41A C42A -61(3) . . . . ?
MgA P2A C41A C42A -14(3) . . . . ?
C51A P2A C41A C46A -15(2) . . . . ?
C61A P2A C41A C46A -126.3(12) . . . . ?
C1A P2A C41A C46A 117.0(19) . . . . ?
MgA P2A C41A C46A 163.1(19) . . . . ?
C46A C41A C42A C43A 0.0 . . . . ?
P2A C41A C42A C43A 177(2) . . . . ?
C41A C42A C43A C44A 0.0 . . . . ?
C42A C43A C44A C45A 0.0 . . . . ?
C43A C44A C45A C46A 0.0 . . . . ?
C44A C45A C46A C41A 0.0 . . . . ?
C42A C41A C46A C45A 0.0 . . . . ?
P2A C41A C46A C45A -178(2) . . . . ?
C61A P2A C51A C52A 42(2) . . . . ?
C1A P2A C51A C52A 161.9(14) . . . . ?
C41A P2A C51A C52A -67(2) . . . . ?
MgA P2A C51A C52A 114.2(14) . . . . ?
C61A P2A C51A C56A -133.3(14) . . . . ?
C1A P2A C51A C56A -13(2) . . . . ?
C41A P2A C51A C56A 117.9(16) . . . . ?
MgA P2A C51A C56A -60.9(15) . . . . ?
C56A C51A C52A C53A 0.0 . . . . ?
P2A C51A C52A C53A -175(2) . . . . ?
C51A C52A C53A C54A 0.0 . . . . ?
C52A C53A C54A C55A 0.0 . . . . ?
C53A C54A C55A C56A 0.0 . . . . ?
C54A C55A C56A C51A 0.0 . . . . ?
C52A C51A C56A C55A 0.0 . . . . ?
P2A C51A C56A C55A 175(2) . . . . ?
C51A P2A C61A C62A -85.2(17) . . . . ?
C1A P2A C61A C62A 151.0(15) . . . . ?
C41A P2A C61A C62A 31.2(17) . . . . ?
MgA P2A C61A C62A 177.0(13) . . . . ?
C51A P2A C61A C66A 93.2(13) . . . . ?
C1A P2A C61A C66A -30.6(16) . . . . ?
C41A P2A C61A C66A -150.4(13) . . . . ?
MgA P2A C61A C66A -4.5(7) . . . . ?
C66A C61A C62A C63A 0.0 . . . . ?
P2A C61A C62A C63A 178.4(15) . . . . ?
C61A C62A C63A C64A 0.0 . . . . ?
C62A C63A C64A C65A 0.0 . . . . ?
C63A C64A C65A C66A 0.0 . . . . ?
C64A C65A C66A C61A 0.0 . . . . ?
C64A C65A C66A MgA 174.0(17) . . . . ?
C62A C61A C66A C65A 0.0 . . . . ?
P2A C61A C66A C65A -178.5(14) . . . . ?
C62A C61A C66A MgA -175.2(13) . . . . ?
P2A C61A C66A MgA 6.3(9) . . . . ?

_refine_diff_density_max         0.523
_refine_diff_density_min         -0.604
_refine_diff_density_rms         0.059

####################################################################### 
# 
# 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_14_a
_database_code_depnum_ccdc_archive 'CCDC 1897057'
loop_
_audit_author_name
_audit_author_address
'Gerard Parkin'
;Columbia University
United States of America
;
_audit_update_record             
;
2019-02-13 deposited with the CCDC.	2019-04-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C40 H39 Al P2'
_chemical_formula_weight         608.63

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'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

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

_cell_length_a                   16.072(2)
_cell_length_b                   11.5121(17)
_cell_length_c                   18.600(3)
_cell_angle_alpha                90
_cell_angle_beta                 109.899(2)
_cell_angle_gamma                90
_cell_volume                     3235.9(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    130(2)
_cell_measurement_reflns_used    9976
_cell_measurement_theta_min      2.26
_cell_measurement_theta_max      30.56

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.249
_exptl_crystal_F_000             1288
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    0.190
_shelx_estimated_absorpt_T_min   0.961
_shelx_estimated_absorpt_T_max   0.992
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.6771
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      130(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            52477
_diffrn_reflns_av_unetI/netI     0.0458
_diffrn_reflns_av_R_equivalents  0.0594
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.347
_diffrn_reflns_theta_max         30.610
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             9961
_reflns_number_gt                7423
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0631P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9961
_refine_ls_number_parameters     391
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0719
_refine_ls_R_factor_gt           0.0476
_refine_ls_wR_factor_ref         0.1330
_refine_ls_wR_factor_gt          0.1226
_refine_ls_goodness_of_fit_ref   1.229
_refine_ls_restrained_S_all      1.229
_refine_ls_shift/su_max          0.017
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Al Al 0.84289(3) 0.28401(4) 0.75567(3) 0.01659(11) Uani 1 1 d . . . . .
P1 P 0.75572(3) 0.43365(3) 0.60080(2) 0.01386(9) Uani 1 1 d . . . . .
P2 P 0.73365(3) 0.53112(4) 0.74142(2) 0.01379(9) Uani 1 1 d . . . . .
C1 C 0.77110(10) 0.42654(14) 0.69569(9) 0.0150(3) Uani 1 1 d . . . . .
C2 C 0.94527(11) 0.33982(16) 0.84340(10) 0.0222(3) Uani 1 1 d . . . . .
H2A H 0.9906 0.2790 0.8587 0.033 Uiso 1 1 calc R U . . .
H2B H 0.9255 0.3584 0.8864 0.033 Uiso 1 1 calc R U . . .
H2C H 0.9702 0.4095 0.8282 0.033 Uiso 1 1 calc R U . . .
C3 C 0.76087(11) 0.18304(15) 0.79016(10) 0.0218(3) Uani 1 1 d . . . . .
H3A H 0.7827 0.1782 0.8461 0.033 Uiso 1 1 calc R U . . .
H3B H 0.7587 0.1050 0.7685 0.033 Uiso 1 1 calc R U . . .
H3C H 0.7014 0.2169 0.7726 0.033 Uiso 1 1 calc R U . . .
C4 C 0.89288(11) 0.18958(15) 0.68903(10) 0.0206(3) Uani 1 1 d . . . . .
H4A H 0.9137 0.1146 0.7136 0.031 Uiso 1 1 calc R U . . .
H4B H 0.9425 0.2315 0.6818 0.031 Uiso 1 1 calc R U . . .
H4C H 0.8468 0.1766 0.6393 0.031 Uiso 1 1 calc R U . . .
C11 C 0.86044(10) 0.42020(14) 0.58410(9) 0.0166(3) Uani 1 1 d . . . . .
C12 C 0.93650(11) 0.46445(15) 0.63911(10) 0.0209(3) Uani 1 1 d . . . . .
H12A H 0.9321 0.5020 0.6831 0.025 Uiso 1 1 calc R U . . .
C13 C 1.01825(12) 0.45418(16) 0.63026(11) 0.0261(4) Uani 1 1 d . . . . .
H13A H 1.0694 0.4864 0.6673 0.031 Uiso 1 1 calc R U . . .
C14 C 1.02524(12) 0.39652(17) 0.56682(11) 0.0290(4) Uani 1 1 d . . . . .
H14A H 1.0815 0.3868 0.5614 0.035 Uiso 1 1 calc R U . . .
C15 C 0.95037(13) 0.35358(16) 0.51184(11) 0.0278(4) Uani 1 1 d . . . . .
H15A H 0.9553 0.3153 0.4682 0.033 Uiso 1 1 calc R U . . .
C16 C 0.86790(12) 0.36566(15) 0.51960(10) 0.0221(3) Uani 1 1 d . . . . .
H16A H 0.8166 0.3368 0.4810 0.027 Uiso 1 1 calc R U . . .
C21 C 0.70277(10) 0.56394(14) 0.54990(9) 0.0163(3) Uani 1 1 d . . . . .
C22 C 0.74988(11) 0.65008(15) 0.52785(10) 0.0215(3) Uani 1 1 d . . . . .
H22A H 0.8114 0.6404 0.5374 0.026 Uiso 1 1 calc R U . . .
C23 C 0.70740(13) 0.75022(16) 0.49196(10) 0.0266(4) Uani 1 1 d . . . . .
H23A H 0.7399 0.8090 0.4772 0.032 Uiso 1 1 calc R U . . .
C24 C 0.61773(12) 0.76422(15) 0.47779(10) 0.0250(4) Uani 1 1 d . . . . .
H24A H 0.5888 0.8330 0.4537 0.030 Uiso 1 1 calc R U . . .
C25 C 0.57003(11) 0.67836(15) 0.49865(9) 0.0216(3) Uani 1 1 d . . . . .
H25A H 0.5084 0.6880 0.4885 0.026 Uiso 1 1 calc R U . . .
C26 C 0.61216(11) 0.57850(14) 0.53421(9) 0.0182(3) Uani 1 1 d . . . . .
H26A H 0.5792 0.5195 0.5480 0.022 Uiso 1 1 calc R U . . .
C31 C 0.68460(10) 0.31919(14) 0.54232(9) 0.0157(3) Uani 1 1 d . . . . .
C32 C 0.66561(10) 0.21941(14) 0.57630(9) 0.0183(3) Uani 1 1 d . . . . .
H32A H 0.6880 0.2113 0.6303 0.022 Uiso 1 1 calc R U . . .
C33 C 0.61400(11) 0.13147(15) 0.53131(10) 0.0232(4) Uani 1 1 d . . . . .
H33A H 0.6017 0.0634 0.5548 0.028 Uiso 1 1 calc R U . . .
C34 C 0.58032(11) 0.14265(15) 0.45213(10) 0.0236(4) Uani 1 1 d . . . . .
H34A H 0.5456 0.0821 0.4217 0.028 Uiso 1 1 calc R U . . .
C35 C 0.59752(11) 0.24219(16) 0.41792(10) 0.0225(4) Uani 1 1 d . . . . .
H35A H 0.5739 0.2506 0.3639 0.027 Uiso 1 1 calc R U . . .
C36 C 0.64935(11) 0.32969(15) 0.46250(9) 0.0195(3) Uani 1 1 d . . . . .
H36A H 0.6611 0.3977 0.4386 0.023 Uiso 1 1 calc R U . . .
C41 C 0.74590(11) 0.68024(14) 0.71312(9) 0.0166(3) Uani 1 1 d . . . . .
C42 C 0.82990(12) 0.71704(15) 0.71557(10) 0.0214(3) Uani 1 1 d . . . . .
H42A H 0.8782 0.6642 0.7308 0.026 Uiso 1 1 calc R U . . .
C43 C 0.84316(13) 0.83015(16) 0.69594(11) 0.0268(4) Uani 1 1 d . . . . .
H43A H 0.9006 0.8548 0.6987 0.032 Uiso 1 1 calc R U . . .
C44 C 0.77271(14) 0.90706(16) 0.67231(11) 0.0292(4) Uani 1 1 d . . . . .
H44A H 0.7816 0.9844 0.6587 0.035 Uiso 1 1 calc R U . . .
C45 C 0.68918(13) 0.87066(15) 0.66861(10) 0.0263(4) Uani 1 1 d . . . . .
H45A H 0.6407 0.9231 0.6520 0.032 Uiso 1 1 calc R U . . .
C46 C 0.67584(11) 0.75807(14) 0.68900(9) 0.0201(3) Uani 1 1 d . . . . .
H46A H 0.6184 0.7341 0.6864 0.024 Uiso 1 1 calc R U . . .
C51 C 0.61809(10) 0.52015(14) 0.73625(9) 0.0156(3) Uani 1 1 d . . . . .
C52 C 0.56327(11) 0.43585(15) 0.69086(9) 0.0194(3) Uani 1 1 d . . . . .
H52A H 0.5857 0.3837 0.6623 0.023 Uiso 1 1 calc R U . . .
C53 C 0.47509(12) 0.42745(16) 0.68697(10) 0.0243(4) Uani 1 1 d . . . . .
H53A H 0.4378 0.3694 0.6560 0.029 Uiso 1 1 calc R U . . .
C54 C 0.44195(11) 0.50329(17) 0.72802(10) 0.0241(4) Uani 1 1 d . . . . .
H54A H 0.3816 0.4987 0.7241 0.029 Uiso 1 1 calc R U . . .
C55 C 0.49674(11) 0.58613(16) 0.77491(10) 0.0235(4) Uani 1 1 d . . . . .
H55A H 0.4740 0.6376 0.8037 0.028 Uiso 1 1 calc R U . . .
C56 C 0.58436(11) 0.59389(15) 0.77987(9) 0.0198(3) Uani 1 1 d . . . . .
H56A H 0.6220 0.6495 0.8130 0.024 Uiso 1 1 calc R U . . .
C61 C 0.78951(10) 0.52679(14) 0.84449(9) 0.0157(3) Uani 1 1 d . . . . .
C62 C 0.86085(11) 0.59915(15) 0.88296(9) 0.0196(3) Uani 1 1 d . . . . .
H62A H 0.8809 0.6554 0.8552 0.023 Uiso 1 1 calc R U . . .
C63 C 0.90227(11) 0.58899(16) 0.96124(10) 0.0230(4) Uani 1 1 d . . . . .
H63A H 0.9511 0.6377 0.9867 0.028 Uiso 1 1 calc R U . . .
C64 C 0.87326(11) 0.50871(16) 1.00266(9) 0.0220(3) Uani 1 1 d . . . . .
H64A H 0.9020 0.5022 1.0564 0.026 Uiso 1 1 calc R U . . .
C65 C 0.80206(11) 0.43784(15) 0.96538(9) 0.0209(3) Uani 1 1 d . . . . .
H65A H 0.7818 0.3826 0.9936 0.025 Uiso 1 1 calc R U . . .
C66 C 0.76028(11) 0.44711(14) 0.88718(9) 0.0188(3) Uani 1 1 d . . . . .
H66A H 0.7111 0.3986 0.8622 0.023 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Al C2 1.9887(17) . ?
Al C4 2.0103(17) . ?
Al C3 2.0190(17) . ?
Al C1 2.0957(17) . ?
P1 C1 1.6988(16) . ?
P1 C11 1.8189(16) . ?
P1 C21 1.8226(16) . ?
P1 C31 1.8383(16) . ?
P2 C1 1.6982(16) . ?
P2 C61 1.8200(16) . ?
P2 C41 1.8257(17) . ?
P2 C51 1.8312(16) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C11 C16 1.395(2) . ?
C11 C12 1.396(2) . ?
C12 C13 1.384(2) . ?
C12 H12A 0.9500 . ?
C13 C14 1.391(3) . ?
C13 H13A 0.9500 . ?
C14 C15 1.379(3) . ?
C14 H14A 0.9500 . ?
C15 C16 1.388(2) . ?
C15 H15A 0.9500 . ?
C16 H16A 0.9500 . ?
C21 C22 1.392(2) . ?
C21 C26 1.395(2) . ?
C22 C23 1.389(2) . ?
C22 H22A 0.9500 . ?
C23 C24 1.383(3) . ?
C23 H23A 0.9500 . ?
C24 C25 1.385(3) . ?
C24 H24A 0.9500 . ?
C25 C26 1.383(2) . ?
C25 H25A 0.9500 . ?
C26 H26A 0.9500 . ?
C31 C32 1.394(2) . ?
C31 C36 1.403(2) . ?
C32 C33 1.393(2) . ?
C32 H32A 0.9500 . ?
C33 C34 1.391(2) . ?
C33 H33A 0.9500 . ?
C34 C35 1.384(3) . ?
C34 H34A 0.9500 . ?
C35 C36 1.388(2) . ?
C35 H35A 0.9500 . ?
C36 H36A 0.9500 . ?
C41 C46 1.389(2) . ?
C41 C42 1.401(2) . ?
C42 C43 1.388(2) . ?
C42 H42A 0.9500 . ?
C43 C44 1.386(3) . ?
C43 H43A 0.9500 . ?
C44 C45 1.385(3) . ?
C44 H44A 0.9500 . ?
C45 C46 1.388(2) . ?
C45 H45A 0.9500 . ?
C46 H46A 0.9500 . ?
C51 C52 1.387(2) . ?
C51 C56 1.404(2) . ?
C52 C53 1.398(2) . ?
C52 H52A 0.9500 . ?
C53 C54 1.380(3) . ?
C53 H53A 0.9500 . ?
C54 C55 1.387(3) . ?
C54 H54A 0.9500 . ?
C55 C56 1.383(2) . ?
C55 H55A 0.9500 . ?
C56 H56A 0.9500 . ?
C61 C66 1.395(2) . ?
C61 C62 1.401(2) . ?
C62 C63 1.385(2) . ?
C62 H62A 0.9500 . ?
C63 C64 1.382(2) . ?
C63 H63A 0.9500 . ?
C64 C65 1.384(2) . ?
C64 H64A 0.9500 . ?
C65 C66 1.383(2) . ?
C65 H65A 0.9500 . ?
C66 H66A 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 Al C4 106.74(7) . . ?
C2 Al C3 111.88(8) . . ?
C4 Al C3 109.01(7) . . ?
C2 Al C1 109.61(7) . . ?
C4 Al C1 110.99(7) . . ?
C3 Al C1 108.61(7) . . ?
C1 P1 C11 110.94(8) . . ?
C1 P1 C21 117.15(7) . . ?
C11 P1 C21 106.08(7) . . ?
C1 P1 C31 114.93(8) . . ?
C11 P1 C31 105.26(7) . . ?
C21 P1 C31 101.31(7) . . ?
C1 P2 C61 112.11(7) . . ?
C1 P2 C41 115.52(7) . . ?
C61 P2 C41 105.46(7) . . ?
C1 P2 C51 116.80(8) . . ?
C61 P2 C51 100.44(7) . . ?
C41 P2 C51 104.87(7) . . ?
P2 C1 P1 122.36(9) . . ?
P2 C1 Al 120.88(8) . . ?
P1 C1 Al 116.73(8) . . ?
Al C2 H2A 109.5 . . ?
Al C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
Al C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
Al C3 H3A 109.5 . . ?
Al C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
Al C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
Al C4 H4A 109.5 . . ?
Al C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
Al C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C16 C11 C12 118.98(15) . . ?
C16 C11 P1 122.72(13) . . ?
C12 C11 P1 118.29(12) . . ?
C13 C12 C11 120.77(16) . . ?
C13 C12 H12A 119.6 . . ?
C11 C12 H12A 119.6 . . ?
C12 C13 C14 119.72(17) . . ?
C12 C13 H13A 120.1 . . ?
C14 C13 H13A 120.1 . . ?
C15 C14 C13 119.88(17) . . ?
C15 C14 H14A 120.1 . . ?
C13 C14 H14A 120.1 . . ?
C14 C15 C16 120.67(17) . . ?
C14 C15 H15A 119.7 . . ?
C16 C15 H15A 119.7 . . ?
C15 C16 C11 119.94(17) . . ?
C15 C16 H16A 120.0 . . ?
C11 C16 H16A 120.0 . . ?
C22 C21 C26 119.13(15) . . ?
C22 C21 P1 122.33(12) . . ?
C26 C21 P1 118.52(12) . . ?
C23 C22 C21 120.34(16) . . ?
C23 C22 H22A 119.8 . . ?
C21 C22 H22A 119.8 . . ?
C24 C23 C22 119.86(16) . . ?
C24 C23 H23A 120.1 . . ?
C22 C23 H23A 120.1 . . ?
C25 C24 C23 120.24(16) . . ?
C25 C24 H24A 119.9 . . ?
C23 C24 H24A 119.9 . . ?
C26 C25 C24 119.98(16) . . ?
C26 C25 H25A 120.0 . . ?
C24 C25 H25A 120.0 . . ?
C25 C26 C21 120.43(16) . . ?
C25 C26 H26A 119.8 . . ?
C21 C26 H26A 119.8 . . ?
C32 C31 C36 118.62(15) . . ?
C32 C31 P1 120.69(12) . . ?
C36 C31 P1 120.69(12) . . ?
C33 C32 C31 120.26(15) . . ?
C33 C32 H32A 119.9 . . ?
C31 C32 H32A 119.9 . . ?
C34 C33 C32 120.41(16) . . ?
C34 C33 H33A 119.8 . . ?
C32 C33 H33A 119.8 . . ?
C35 C34 C33 119.79(16) . . ?
C35 C34 H34A 120.1 . . ?
C33 C34 H34A 120.1 . . ?
C34 C35 C36 119.97(16) . . ?
C34 C35 H35A 120.0 . . ?
C36 C35 H35A 120.0 . . ?
C35 C36 C31 120.93(16) . . ?
C35 C36 H36A 119.5 . . ?
C31 C36 H36A 119.5 . . ?
C46 C41 C42 118.81(15) . . ?
C46 C41 P2 123.00(12) . . ?
C42 C41 P2 118.18(13) . . ?
C43 C42 C41 120.51(17) . . ?
C43 C42 H42A 119.7 . . ?
C41 C42 H42A 119.7 . . ?
C44 C43 C42 120.04(17) . . ?
C44 C43 H43A 120.0 . . ?
C42 C43 H43A 120.0 . . ?
C43 C44 C45 119.73(17) . . ?
C43 C44 H44A 120.1 . . ?
C45 C44 H44A 120.1 . . ?
C44 C45 C46 120.41(17) . . ?
C44 C45 H45A 119.8 . . ?
C46 C45 H45A 119.8 . . ?
C41 C46 C45 120.49(16) . . ?
C41 C46 H46A 119.8 . . ?
C45 C46 H46A 119.8 . . ?
C52 C51 C56 118.97(14) . . ?
C52 C51 P2 120.19(12) . . ?
C56 C51 P2 120.80(12) . . ?
C51 C52 C53 120.17(16) . . ?
C51 C52 H52A 119.9 . . ?
C53 C52 H52A 119.9 . . ?
C54 C53 C52 120.20(16) . . ?
C54 C53 H53A 119.9 . . ?
C52 C53 H53A 119.9 . . ?
C53 C54 C55 120.06(16) . . ?
C53 C54 H54A 120.0 . . ?
C55 C54 H54A 120.0 . . ?
C56 C55 C54 120.05(16) . . ?
C56 C55 H55A 120.0 . . ?
C54 C55 H55A 120.0 . . ?
C55 C56 C51 120.47(15) . . ?
C55 C56 H56A 119.8 . . ?
C51 C56 H56A 119.8 . . ?
C66 C61 C62 118.42(15) . . ?
C66 C61 P2 118.46(12) . . ?
C62 C61 P2 123.11(12) . . ?
C63 C62 C61 120.26(16) . . ?
C63 C62 H62A 119.9 . . ?
C61 C62 H62A 119.9 . . ?
C64 C63 C62 120.67(16) . . ?
C64 C63 H63A 119.7 . . ?
C62 C63 H63A 119.7 . . ?
C63 C64 C65 119.55(15) . . ?
C63 C64 H64A 120.2 . . ?
C65 C64 H64A 120.2 . . ?
C64 C65 C66 120.27(16) . . ?
C64 C65 H65A 119.9 . . ?
C66 C65 H65A 119.9 . . ?
C65 C66 C61 120.81(15) . . ?
C65 C66 H66A 119.6 . . ?
C61 C66 H66A 119.6 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C61 P2 C1 P1 -160.89(9) . . . . ?
C41 P2 C1 P1 -40.05(13) . . . . ?
C51 P2 C1 P1 84.00(12) . . . . ?
C61 P2 C1 Al 17.05(12) . . . . ?
C41 P2 C1 Al 137.90(9) . . . . ?
C51 P2 C1 Al -98.06(10) . . . . ?
C11 P1 C1 P2 125.74(10) . . . . ?
C21 P1 C1 P2 3.76(14) . . . . ?
C31 P1 C1 P2 -115.02(10) . . . . ?
C11 P1 C1 Al -52.29(11) . . . . ?
C21 P1 C1 Al -174.26(8) . . . . ?
C31 P1 C1 Al 66.96(11) . . . . ?
C1 P1 C11 C16 146.33(14) . . . . ?
C21 P1 C11 C16 -85.44(15) . . . . ?
C31 P1 C11 C16 21.43(16) . . . . ?
C1 P1 C11 C12 -32.34(15) . . . . ?
C21 P1 C11 C12 95.89(14) . . . . ?
C31 P1 C11 C12 -157.24(13) . . . . ?
C16 C11 C12 C13 -0.3(3) . . . . ?
P1 C11 C12 C13 178.46(13) . . . . ?
C11 C12 C13 C14 -1.7(3) . . . . ?
C12 C13 C14 C15 2.3(3) . . . . ?
C13 C14 C15 C16 -1.0(3) . . . . ?
C14 C15 C16 C11 -1.0(3) . . . . ?
C12 C11 C16 C15 1.6(2) . . . . ?
P1 C11 C16 C15 -177.10(13) . . . . ?
C1 P1 C21 C22 105.05(14) . . . . ?
C11 P1 C21 C22 -19.42(16) . . . . ?
C31 P1 C21 C22 -129.11(14) . . . . ?
C1 P1 C21 C26 -73.48(15) . . . . ?
C11 P1 C21 C26 162.06(13) . . . . ?
C31 P1 C21 C26 52.37(14) . . . . ?
C26 C21 C22 C23 1.2(2) . . . . ?
P1 C21 C22 C23 -177.31(13) . . . . ?
C21 C22 C23 C24 -0.2(3) . . . . ?
C22 C23 C24 C25 -0.6(3) . . . . ?
C23 C24 C25 C26 0.4(3) . . . . ?
C24 C25 C26 C21 0.6(2) . . . . ?
C22 C21 C26 C25 -1.4(2) . . . . ?
P1 C21 C26 C25 177.22(12) . . . . ?
C1 P1 C31 C32 -16.19(16) . . . . ?
C11 P1 C31 C32 106.17(13) . . . . ?
C21 P1 C31 C32 -143.50(13) . . . . ?
C1 P1 C31 C36 164.72(12) . . . . ?
C11 P1 C31 C36 -72.91(14) . . . . ?
C21 P1 C31 C36 37.41(14) . . . . ?
C36 C31 C32 C33 1.2(2) . . . . ?
P1 C31 C32 C33 -177.92(12) . . . . ?
C31 C32 C33 C34 -0.5(2) . . . . ?
C32 C33 C34 C35 -0.6(3) . . . . ?
C33 C34 C35 C36 1.0(3) . . . . ?
C34 C35 C36 C31 -0.3(3) . . . . ?
C32 C31 C36 C35 -0.8(2) . . . . ?
P1 C31 C36 C35 178.30(13) . . . . ?
C1 P2 C41 C46 126.26(14) . . . . ?
C61 P2 C41 C46 -109.35(14) . . . . ?
C51 P2 C41 C46 -3.81(15) . . . . ?
C1 P2 C41 C42 -53.36(15) . . . . ?
C61 P2 C41 C42 71.02(14) . . . . ?
C51 P2 C41 C42 176.57(12) . . . . ?
C46 C41 C42 C43 1.5(2) . . . . ?
P2 C41 C42 C43 -178.86(13) . . . . ?
C41 C42 C43 C44 -1.2(3) . . . . ?
C42 C43 C44 C45 0.2(3) . . . . ?
C43 C44 C45 C46 0.5(3) . . . . ?
C42 C41 C46 C45 -0.8(2) . . . . ?
P2 C41 C46 C45 179.60(13) . . . . ?
C44 C45 C46 C41 -0.2(3) . . . . ?
C1 P2 C51 C52 -5.76(16) . . . . ?
C61 P2 C51 C52 -127.21(14) . . . . ?
C41 P2 C51 C52 123.55(13) . . . . ?
C1 P2 C51 C56 172.08(13) . . . . ?
C61 P2 C51 C56 50.63(14) . . . . ?
C41 P2 C51 C56 -58.61(14) . . . . ?
C56 C51 C52 C53 2.1(2) . . . . ?
P2 C51 C52 C53 179.95(13) . . . . ?
C51 C52 C53 C54 0.3(3) . . . . ?
C52 C53 C54 C55 -1.7(3) . . . . ?
C53 C54 C55 C56 0.8(3) . . . . ?
C54 C55 C56 C51 1.5(3) . . . . ?
C52 C51 C56 C55 -3.0(2) . . . . ?
P2 C51 C56 C55 179.14(13) . . . . ?
C1 P2 C61 C66 -81.88(14) . . . . ?
C41 P2 C61 C66 151.62(13) . . . . ?
C51 P2 C61 C66 42.85(14) . . . . ?
C1 P2 C61 C62 97.69(15) . . . . ?
C41 P2 C61 C62 -28.81(15) . . . . ?
C51 P2 C61 C62 -137.58(14) . . . . ?
C66 C61 C62 C63 1.6(2) . . . . ?
P2 C61 C62 C63 -177.96(13) . . . . ?
C61 C62 C63 C64 -0.9(3) . . . . ?
C62 C63 C64 C65 0.0(3) . . . . ?
C63 C64 C65 C66 0.1(3) . . . . ?
C64 C65 C66 C61 0.7(3) . . . . ?
C62 C61 C66 C65 -1.5(2) . . . . ?
P2 C61 C66 C65 178.08(13) . . . . ?

_refine_diff_density_max         0.513
_refine_diff_density_min         -0.398
_refine_diff_density_rms         0.072

