# 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_aj0215r
_database_code_depnum_ccdc_archive 'CCDC 1866861'
loop_
_audit_author_name
_audit_author_address
'PANKAJ KALITA'
;Tata Institute of Fundamental Research, Hyderabad
India
;
_audit_update_record             
;
2019-04-29 deposited with the CCDC.	2019-05-16 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT220_aj0215r             
;
PROBLEM: Non-Solvent  Resd 1  C   Ueq(max)/Ueq(min) Range        3.8 Ratio 
RESPONSE: The structure contains very rigid carbon atoms in phenyl 
rings and rather flexible (potentially rotating) tBu substituents 
plus lattice solvent.
;
_vrf_PLAT480_aj0215r             
;
PROBLEM: Long H...A H-Bond Reported H49      ..O4               2.66 Ang.  
RESPONSE: This hydrogen bond is intramolecular and supported by the 
orientation and relatively small displacement parameters of the sp2
hybridized carbon donor atom which is part of coordinated dmf solvent.
;
_vrf_PLAT906_aj0215r             
;
PROBLEM: Large K Value in the Analysis of Variance ......      3.208 Check 
RESPONSE: The K value is large only for the weakest fraction of 
reflections with Fc/Fcmax lower than 0.009.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C108 H114 Mg2 N8 O14 P2'
_chemical_formula_weight         1858.63

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'
Mg Mg 0.0486 0.0363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   18.6977(5)
_cell_length_b                   13.5431(4)
_cell_length_c                   19.4511(6)
_cell_angle_alpha                90
_cell_angle_beta                 104.515(3)
_cell_angle_gamma                90
_cell_volume                     4768.3(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    17762
_cell_measurement_theta_min      2.7030
_cell_measurement_theta_max      28.8110

_exptl_crystal_description       trapezoid
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.295
_exptl_crystal_F_000             1968
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.398
_exptl_crystal_size_mid          0.353
_exptl_crystal_size_min          0.236
_exptl_absorpt_coefficient_mu    0.129
_shelx_estimated_absorpt_T_min   0.950
_shelx_estimated_absorpt_T_max   0.970
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.38947
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.29d (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?

_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            51169
_diffrn_reflns_av_unetI/netI     0.0376
_diffrn_reflns_av_R_equivalents  0.0460
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.635
_diffrn_reflns_theta_max         26.499
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             9858
_reflns_number_gt                8140
_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_cell_refinement       'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'

_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)+(0.0460P)²+2.2472P] 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         9858
_refine_ls_number_parameters     619
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0529
_refine_ls_R_factor_gt           0.0412
_refine_ls_wR_factor_ref         0.1030
_refine_ls_wR_factor_gt          0.0984
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.036
_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
Mg1 Mg 0.51581(3) 0.32848(4) 0.54202(3) 0.01406(12) Uani 1 1 d . . . . .
P1 P 0.38127(2) 0.47776(3) 0.47204(2) 0.01217(9) Uani 1 1 d . . . . .
O1 O 0.30012(5) 0.47567(7) 0.49156(5) 0.0135(2) Uani 1 1 d . . . . .
O2 O 0.43270(5) 0.42496(8) 0.53346(5) 0.0164(2) Uani 1 1 d . . . . .
O3 O 0.36928(5) 0.42179(8) 0.40311(5) 0.0172(2) Uani 1 1 d . . . . .
O4 O 0.39935(5) 0.58585(8) 0.46700(6) 0.0169(2) Uani 1 1 d . . . . .
N1 N 0.44978(7) 0.19331(10) 0.55124(7) 0.0223(3) Uani 1 1 d . . . . .
N2 N 0.59483(7) 0.20093(10) 0.55856(7) 0.0211(3) Uani 1 1 d . . . . .
C1 C 0.26262(7) 0.55925(11) 0.50353(8) 0.0126(3) Uani 1 1 d . . . . .
C2 C 0.27800(8) 0.59965(11) 0.57216(7) 0.0139(3) Uani 1 1 d . . . . .
C3 C 0.23715(8) 0.68022(12) 0.58410(8) 0.0158(3) Uani 1 1 d . . . . .
H3 H 0.247012 0.707228 0.630610 0.019 Uiso 1 1 calc R U . . .
C4 C 0.18182(8) 0.72358(11) 0.53036(8) 0.0147(3) Uani 1 1 d . . . . .
C5 C 0.16870(8) 0.68184(11) 0.46311(8) 0.0149(3) Uani 1 1 d . . . . .
H5 H 0.132244 0.710685 0.425496 0.018 Uiso 1 1 calc R U . . .
C6 C 0.20723(8) 0.59876(11) 0.44865(8) 0.0140(3) Uani 1 1 d . . . . .
C7 C 0.33484(8) 0.54830(11) 0.63158(7) 0.0150(3) Uani 1 1 d . . . . .
H7 H 0.373911 0.521748 0.609705 0.018 Uiso 1 1 calc R U . . .
C8 C 0.37403(8) 0.61575(12) 0.69259(8) 0.0157(3) Uani 1 1 d . . . . .
C9 C 0.39918(8) 0.70906(12) 0.67892(8) 0.0184(3) Uani 1 1 d . . . . .
H9 H 0.389009 0.732393 0.631396 0.022 Uiso 1 1 calc R U . . .
C10 C 0.43873(8) 0.76821(13) 0.73352(9) 0.0216(3) Uani 1 1 d . . . . .
H10 H 0.455174 0.831564 0.723149 0.026 Uiso 1 1 calc R U . . .
C11 C 0.45438(9) 0.73527(13) 0.80322(9) 0.0249(4) Uani 1 1 d . . . . .
H11 H 0.481234 0.775859 0.840709 0.030 Uiso 1 1 calc R U . . .
C12 C 0.43052(9) 0.64298(14) 0.81748(9) 0.0258(4) Uani 1 1 d . . . . .
H12 H 0.441541 0.619655 0.865039 0.031 Uiso 1 1 calc R U . . .
C13 C 0.39049(8) 0.58371(13) 0.76293(8) 0.0208(3) Uani 1 1 d . . . . .
H13 H 0.374132 0.520515 0.773725 0.025 Uiso 1 1 calc R U . . .
C14 C 0.29939(8) 0.45946(12) 0.65803(7) 0.0167(3) Uani 1 1 d . . . . .
C15 C 0.33120(9) 0.36679(12) 0.66034(8) 0.0227(4) Uani 1 1 d . . . . .
H15 H 0.374456 0.358081 0.643776 0.027 Uiso 1 1 calc R U . . .
C16 C 0.30019(10) 0.28626(14) 0.68679(9) 0.0297(4) Uani 1 1 d . . . . .
H16 H 0.322234 0.222877 0.687965 0.036 Uiso 1 1 calc R U . . .
C17 C 0.23727(10) 0.29827(14) 0.71140(9) 0.0297(4) Uani 1 1 d . . . . .
H17 H 0.216190 0.243359 0.729541 0.036 Uiso 1 1 calc R U . . .
C18 C 0.20543(10) 0.39061(14) 0.70938(9) 0.0286(4) Uani 1 1 d . . . . .
H18 H 0.162417 0.399274 0.726340 0.034 Uiso 1 1 calc R U . . .
C19 C 0.23595(9) 0.47045(13) 0.68276(8) 0.0223(4) Uani 1 1 d . . . . .
H19 H 0.213454 0.533568 0.681285 0.027 Uiso 1 1 calc R U . . .
C20 C 0.13799(9) 0.81142(12) 0.54817(8) 0.0200(3) Uani 1 1 d . . . . .
C21 C 0.19096(10) 0.89595(14) 0.57997(10) 0.0329(4) Uani 1 1 d . . . . .
H21A H 0.227422 0.872069 0.622075 0.049 Uiso 1 1 calc R U . . .
H21B H 0.162794 0.950485 0.593421 0.049 Uiso 1 1 calc R U . . .
H21C H 0.216399 0.919142 0.544655 0.049 Uiso 1 1 calc R U . . .
C22 C 0.09647(11) 0.77770(16) 0.60282(10) 0.0380(5) Uani 1 1 d . . . . .
H22A H 0.063067 0.723339 0.582950 0.057 Uiso 1 1 calc R U . . .
H22B H 0.067770 0.832998 0.614422 0.057 Uiso 1 1 calc R U . . .
H22C H 0.132049 0.755226 0.645996 0.057 Uiso 1 1 calc R U . . .
C23 C 0.08141(9) 0.85059(13) 0.48319(9) 0.0254(4) Uani 1 1 d . . . . .
H23A H 0.106781 0.872051 0.447370 0.038 Uiso 1 1 calc R U . . .
H23B H 0.055023 0.906674 0.497094 0.038 Uiso 1 1 calc R U . . .
H23C H 0.046090 0.798220 0.463354 0.038 Uiso 1 1 calc R U . . .
C24 C 0.18954(8) 0.55421(12) 0.37440(8) 0.0171(3) Uani 1 1 d . . . . .
H24 H 0.227267 0.501684 0.374934 0.021 Uiso 1 1 calc R U . . .
C25 C 0.11378(9) 0.50431(12) 0.35116(8) 0.0215(4) Uani 1 1 d . . . . .
C26 C 0.05779(9) 0.51553(13) 0.38562(10) 0.0279(4) Uani 1 1 d . . . . .
H26 H 0.066291 0.553677 0.427880 0.033 Uiso 1 1 calc R U . . .
C27 C -0.01128(10) 0.47111(15) 0.35870(12) 0.0399(5) Uani 1 1 d . . . . .
H27 H -0.049503 0.479957 0.382389 0.048 Uiso 1 1 calc R U . . .
C28 C -0.02380(12) 0.41463(16) 0.29795(12) 0.0480(6) Uani 1 1 d . . . . .
H28 H -0.070681 0.384800 0.279524 0.058 Uiso 1 1 calc R U . . .
C29 C 0.03212(13) 0.40156(16) 0.26391(10) 0.0468(6) Uani 1 1 d . . . . .
H29 H 0.023885 0.361821 0.222412 0.056 Uiso 1 1 calc R U . . .
C30 C 0.09984(11) 0.44606(14) 0.29001(9) 0.0331(4) Uani 1 1 d . . . . .
H30 H 0.137721 0.436901 0.265934 0.040 Uiso 1 1 calc R U . . .
C31 C 0.19849(8) 0.63050(12) 0.31917(8) 0.0172(3) Uani 1 1 d . . . . .
C32 C 0.13955(9) 0.68466(12) 0.27953(8) 0.0207(3) Uani 1 1 d . . . . .
H32 H 0.091411 0.673765 0.285859 0.025 Uiso 1 1 calc R U . . .
C33 C 0.14980(9) 0.75443(12) 0.23083(8) 0.0228(4) Uani 1 1 d . . . . .
H33 H 0.108677 0.790713 0.204115 0.027 Uiso 1 1 calc R U . . .
C34 C 0.21899(10) 0.77169(14) 0.22079(9) 0.0282(4) Uani 1 1 d . . . . .
H34 H 0.225884 0.819425 0.187242 0.034 Uiso 1 1 calc R U . . .
C35 C 0.27828(10) 0.71855(17) 0.26022(11) 0.0416(5) Uani 1 1 d . . . . .
H35 H 0.326380 0.730138 0.254001 0.050 Uiso 1 1 calc R U . . .
C36 C 0.26802(10) 0.64833(15) 0.30887(10) 0.0338(5) Uani 1 1 d . . . . .
H36 H 0.309214 0.612030 0.335442 0.041 Uiso 1 1 calc R U . . .
C37 C 0.49006(9) 0.10888(12) 0.57003(8) 0.0209(3) Uani 1 1 d . . . . .
C38 C 0.56843(9) 0.11394(12) 0.57525(8) 0.0209(3) Uani 1 1 d . . . . .
C39 C 0.66651(9) 0.20529(13) 0.56126(10) 0.0281(4) Uani 1 1 d . . . . .
H39 H 0.685744 0.265243 0.547941 0.034 Uiso 1 1 calc R U . . .
C40 C 0.71545(10) 0.12557(14) 0.58287(11) 0.0351(4) Uani 1 1 d . . . . .
H40 H 0.766602 0.132593 0.585396 0.042 Uiso 1 1 calc R U . . .
C41 C 0.68827(10) 0.03864(14) 0.60000(10) 0.0334(4) Uani 1 1 d . . . . .
H41 H 0.720455 -0.015863 0.614667 0.040 Uiso 1 1 calc R U . . .
C42 C 0.61283(10) 0.02925(12) 0.59606(9) 0.0246(4) Uani 1 1 d . . . . .
C43 C 0.57836(11) -0.06088(13) 0.60860(9) 0.0303(4) Uani 1 1 d . . . . .
H43 H 0.607817 -0.118277 0.621755 0.036 Uiso 1 1 calc R U . . .
C44 C 0.50513(11) -0.06621(13) 0.60217(9) 0.0301(4) Uani 1 1 d . . . . .
H44 H 0.483858 -0.127505 0.610170 0.036 Uiso 1 1 calc R U . . .
C45 C 0.45853(10) 0.01880(13) 0.58349(9) 0.0262(4) Uani 1 1 d . . . . .
C46 C 0.38224(10) 0.01840(15) 0.57729(10) 0.0353(5) Uani 1 1 d . . . . .
H46 H 0.358492 -0.040303 0.586620 0.042 Uiso 1 1 calc R U . . .
C47 C 0.34230(11) 0.10221(15) 0.55790(11) 0.0372(5) Uani 1 1 d . . . . .
H47 H 0.290446 0.102268 0.552937 0.045 Uiso 1 1 calc R U . . .
C48 C 0.37850(9) 0.18892(14) 0.54525(10) 0.0296(4) Uani 1 1 d . . . . .
H48 H 0.349899 0.246968 0.531748 0.036 Uiso 1 1 calc R U . . .
N3 N 0.56122(7) 0.43210(10) 0.75150(7) 0.0210(3) Uani 1 1 d . . . . .
O5 O 0.53188(6) 0.33751(8) 0.65243(6) 0.0204(2) Uani 1 1 d . . . . .
C49 C 0.55887(8) 0.41337(12) 0.68436(8) 0.0181(3) Uani 1 1 d . . . . .
H49 H 0.579166 0.461089 0.658844 0.022 Uiso 1 1 calc R U . . .
C50 C 0.60081(11) 0.51769(14) 0.78738(10) 0.0341(4) Uani 1 1 d . . . . .
H50A H 0.629543 0.547851 0.757122 0.051 Uiso 1 1 calc R U . . .
H50B H 0.634193 0.496947 0.832365 0.051 Uiso 1 1 calc R U . . .
H50C H 0.565341 0.565887 0.796807 0.051 Uiso 1 1 calc R U . . .
C51 C 0.52721(10) 0.36599(15) 0.79294(9) 0.0304(4) Uani 1 1 d . . . . .
H51A H 0.487995 0.327992 0.760973 0.046 Uiso 1 1 calc R U . . .
H51B H 0.506087 0.404702 0.825606 0.046 Uiso 1 1 calc R U . . .
H51C H 0.564610 0.320688 0.820176 0.046 Uiso 1 1 calc R U . . .
N4 N 0.16030(9) 0.24015(12) 0.47960(8) 0.0332(4) Uani 1 1 d . . . . .
O7 O 0.15538(10) 0.07607(12) 0.45243(9) 0.0601(5) Uani 1 1 d . . . . .
C52 C 0.14117(12) 0.14635(17) 0.48720(11) 0.0448(5) Uani 1 1 d . . . . .
H52 H 0.114694 0.132826 0.521925 0.054 Uiso 1 1 calc R U . . .
C53 C 0.19808(12) 0.26552(16) 0.42557(11) 0.0413(5) Uani 1 1 d . . . . .
H53A H 0.217927 0.205479 0.409151 0.062 Uiso 1 1 calc R U . . .
H53B H 0.238653 0.311170 0.445478 0.062 Uiso 1 1 calc R U . . .
H53C H 0.163246 0.297104 0.385489 0.062 Uiso 1 1 calc R U . . .
C54 C 0.14070(16) 0.32027(19) 0.52046(12) 0.0581(7) Uani 1 1 d . . . . .
H54A H 0.118442 0.293433 0.557058 0.087 Uiso 1 1 calc R U . . .
H54B H 0.105201 0.363839 0.488950 0.087 Uiso 1 1 calc R U . . .
H54C H 0.185155 0.357856 0.543083 0.087 Uiso 1 1 calc R U . . .
O6 O 0.48749(6) 0.31149(8) 0.42961(6) 0.0211(2) Uani 1 1 d D . . . .
H6O H 0.4419(9) 0.3454(17) 0.4166(13) 0.066(8) Uiso 1 1 d D . . . .
H6P H 0.5217(10) 0.3496(17) 0.4162(13) 0.065(8) Uiso 1 1 d 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
Mg1 O2 2.0050(11) . ?
Mg1 O4 2.0082(11) 3_666 ?
Mg1 O5 2.0960(12) . ?
Mg1 O6 2.1294(12) . ?
Mg1 N1 2.2402(15) . ?
Mg1 N2 2.2432(14) . ?
P1 O3 1.5073(11) . ?
P1 O4 1.5112(11) . ?
P1 O2 1.5125(10) . ?
P1 O1 1.6541(10) . ?
O1 C1 1.3817(18) . ?
N1 C48 1.310(2) . ?
N1 C37 1.368(2) . ?
N2 C39 1.329(2) . ?
N2 C38 1.348(2) . ?
C1 C6 1.394(2) . ?
C1 C2 1.404(2) . ?
C2 C3 1.385(2) . ?
C2 C7 1.528(2) . ?
C3 C4 1.402(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.389(2) . ?
C4 C20 1.533(2) . ?
C5 C6 1.402(2) . ?
C5 H5 0.9500 . ?
C6 C24 1.523(2) . ?
C7 C14 1.524(2) . ?
C7 C8 1.531(2) . ?
C7 H7 1.0000 . ?
C8 C13 1.394(2) . ?
C8 C9 1.397(2) . ?
C9 C10 1.387(2) . ?
C9 H9 0.9500 . ?
C10 C11 1.387(2) . ?
C10 H10 0.9500 . ?
C11 C12 1.379(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.390(2) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 C15 1.385(2) . ?
C14 C19 1.395(2) . ?
C15 C16 1.393(2) . ?
C15 H15 0.9500 . ?
C16 C17 1.386(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.381(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.382(2) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 C23 1.526(2) . ?
C20 C22 1.535(2) . ?
C20 C21 1.538(2) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C31 1.529(2) . ?
C24 C25 1.532(2) . ?
C24 H24 1.0000 . ?
C25 C26 1.386(3) . ?
C25 C30 1.396(2) . ?
C26 C27 1.402(2) . ?
C26 H26 0.9500 . ?
C27 C28 1.378(3) . ?
C27 H27 0.9500 . ?
C28 C29 1.382(3) . ?
C28 H28 0.9500 . ?
C29 C30 1.379(3) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C36 1.385(2) . ?
C31 C32 1.386(2) . ?
C32 C33 1.385(2) . ?
C32 H32 0.9500 . ?
C33 C34 1.376(2) . ?
C33 H33 0.9500 . ?
C34 C35 1.382(2) . ?
C34 H34 0.9500 . ?
C35 C36 1.389(3) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 C45 1.408(2) . ?
C37 C38 1.445(2) . ?
C38 C42 1.414(2) . ?
C39 C40 1.410(2) . ?
C39 H39 0.9500 . ?
C40 C41 1.356(3) . ?
C40 H40 0.9500 . ?
C41 C42 1.399(3) . ?
C41 H41 0.9500 . ?
C42 C43 1.430(3) . ?
C43 C44 1.345(3) . ?
C43 H43 0.9500 . ?
C44 C45 1.435(3) . ?
C44 H44 0.9500 . ?
C45 C46 1.401(3) . ?
C46 C47 1.359(3) . ?
C46 H46 0.9500 . ?
C47 C48 1.408(3) . ?
C47 H47 0.9500 . ?
C48 H48 0.9500 . ?
N3 C49 1.320(2) . ?
N3 C51 1.454(2) . ?
N3 C50 1.456(2) . ?
O5 C49 1.2405(19) . ?
C49 H49 0.9500 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
N4 C52 1.338(3) . ?
N4 C54 1.446(3) . ?
N4 C53 1.447(3) . ?
O7 C52 1.235(3) . ?
C52 H52 0.9500 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
O6 H6O 0.946(15) . ?
O6 H6P 0.910(16) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Mg1 O4 103.24(5) . 3_666 ?
O2 Mg1 O5 87.49(5) . . ?
O4 Mg1 O5 98.18(5) 3_666 . ?
O2 Mg1 O6 89.83(5) . . ?
O4 Mg1 O6 88.35(5) 3_666 . ?
O5 Mg1 O6 173.35(5) . . ?
O2 Mg1 N1 96.20(5) . . ?
O4 Mg1 N1 160.45(5) 3_666 . ?
O5 Mg1 N1 84.61(5) . . ?
O6 Mg1 N1 89.64(5) . . ?
O2 Mg1 N2 169.31(5) . . ?
O4 Mg1 N2 87.20(5) 3_666 . ?
O5 Mg1 N2 88.73(5) . . ?
O6 Mg1 N2 92.83(5) . . ?
N1 Mg1 N2 73.48(5) . . ?
O3 P1 O4 114.54(6) . . ?
O3 P1 O2 112.84(6) . . ?
O4 P1 O2 113.63(6) . . ?
O3 P1 O1 104.79(6) . . ?
O4 P1 O1 105.34(6) . . ?
O2 P1 O1 104.41(6) . . ?
C1 O1 P1 123.92(9) . . ?
P1 O2 Mg1 134.42(7) . . ?
P1 O4 Mg1 139.45(6) . 3_666 ?
C48 N1 C37 117.76(15) . . ?
C48 N1 Mg1 126.79(12) . . ?
C37 N1 Mg1 115.28(10) . . ?
C39 N2 C38 117.10(14) . . ?
C39 N2 Mg1 126.35(11) . . ?
C38 N2 Mg1 116.09(10) . . ?
O1 C1 C6 119.76(13) . . ?
O1 C1 C2 119.19(12) . . ?
C6 C1 C2 120.94(13) . . ?
C3 C2 C1 118.45(13) . . ?
C3 C2 C7 122.70(13) . . ?
C1 C2 C7 118.68(13) . . ?
C2 C3 C4 122.68(14) . . ?
C2 C3 H3 118.7 . . ?
C4 C3 H3 118.7 . . ?
C5 C4 C3 117.05(14) . . ?
C5 C4 C20 123.39(13) . . ?
C3 C4 C20 119.54(13) . . ?
C4 C5 C6 122.49(13) . . ?
C4 C5 H5 118.8 . . ?
C6 C5 H5 118.8 . . ?
C1 C6 C5 118.34(13) . . ?
C1 C6 C24 121.13(13) . . ?
C5 C6 C24 120.51(13) . . ?
C14 C7 C2 109.63(12) . . ?
C14 C7 C8 111.94(12) . . ?
C2 C7 C8 114.96(13) . . ?
C14 C7 H7 106.6 . . ?
C2 C7 H7 106.6 . . ?
C8 C7 H7 106.6 . . ?
C13 C8 C9 117.78(14) . . ?
C13 C8 C7 121.34(14) . . ?
C9 C8 C7 120.72(13) . . ?
C10 C9 C8 121.15(15) . . ?
C10 C9 H9 119.4 . . ?
C8 C9 H9 119.4 . . ?
C9 C10 C11 120.27(16) . . ?
C9 C10 H10 119.9 . . ?
C11 C10 H10 119.9 . . ?
C12 C11 C10 119.25(15) . . ?
C12 C11 H11 120.4 . . ?
C10 C11 H11 120.4 . . ?
C11 C12 C13 120.63(15) . . ?
C11 C12 H12 119.7 . . ?
C13 C12 H12 119.7 . . ?
C12 C13 C8 120.91(16) . . ?
C12 C13 H13 119.5 . . ?
C8 C13 H13 119.5 . . ?
C15 C14 C19 118.74(15) . . ?
C15 C14 C7 120.46(14) . . ?
C19 C14 C7 120.76(14) . . ?
C14 C15 C16 120.44(16) . . ?
C14 C15 H15 119.8 . . ?
C16 C15 H15 119.8 . . ?
C17 C16 C15 120.23(17) . . ?
C17 C16 H16 119.9 . . ?
C15 C16 H16 119.9 . . ?
C18 C17 C16 119.56(16) . . ?
C18 C17 H17 120.2 . . ?
C16 C17 H17 120.2 . . ?
C17 C18 C19 120.23(16) . . ?
C17 C18 H18 119.9 . . ?
C19 C18 H18 119.9 . . ?
C18 C19 C14 120.81(16) . . ?
C18 C19 H19 119.6 . . ?
C14 C19 H19 119.6 . . ?
C23 C20 C4 112.44(13) . . ?
C23 C20 C22 108.13(14) . . ?
C4 C20 C22 108.52(14) . . ?
C23 C20 C21 108.49(14) . . ?
C4 C20 C21 109.98(13) . . ?
C22 C20 C21 109.23(15) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C6 C24 C31 111.25(13) . . ?
C6 C24 C25 114.80(13) . . ?
C31 C24 C25 110.28(12) . . ?
C6 C24 H24 106.7 . . ?
C31 C24 H24 106.7 . . ?
C25 C24 H24 106.7 . . ?
C26 C25 C30 118.14(16) . . ?
C26 C25 C24 124.32(15) . . ?
C30 C25 C24 117.51(16) . . ?
C25 C26 C27 120.62(18) . . ?
C25 C26 H26 119.7 . . ?
C27 C26 H26 119.7 . . ?
C28 C27 C26 120.1(2) . . ?
C28 C27 H27 120.0 . . ?
C26 C27 H27 120.0 . . ?
C27 C28 C29 119.72(18) . . ?
C27 C28 H28 120.1 . . ?
C29 C28 H28 120.1 . . ?
C30 C29 C28 120.2(2) . . ?
C30 C29 H29 119.9 . . ?
C28 C29 H29 119.9 . . ?
C29 C30 C25 121.2(2) . . ?
C29 C30 H30 119.4 . . ?
C25 C30 H30 119.4 . . ?
C36 C31 C32 118.13(15) . . ?
C36 C31 C24 119.41(14) . . ?
C32 C31 C24 122.45(14) . . ?
C33 C32 C31 120.96(15) . . ?
C33 C32 H32 119.5 . . ?
C31 C32 H32 119.5 . . ?
C34 C33 C32 120.62(15) . . ?
C34 C33 H33 119.7 . . ?
C32 C33 H33 119.7 . . ?
C33 C34 C35 119.00(16) . . ?
C33 C34 H34 120.5 . . ?
C35 C34 H34 120.5 . . ?
C34 C35 C36 120.42(17) . . ?
C34 C35 H35 119.8 . . ?
C36 C35 H35 119.8 . . ?
C31 C36 C35 120.86(16) . . ?
C31 C36 H36 119.6 . . ?
C35 C36 H36 119.6 . . ?
N1 C37 C45 123.10(15) . . ?
N1 C37 C38 117.38(14) . . ?
C45 C37 C38 119.52(15) . . ?
N2 C38 C42 123.61(15) . . ?
N2 C38 C37 116.78(14) . . ?
C42 C38 C37 119.60(15) . . ?
N2 C39 C40 123.40(17) . . ?
N2 C39 H39 118.3 . . ?
C40 C39 H39 118.3 . . ?
C41 C40 C39 118.86(17) . . ?
C41 C40 H40 120.6 . . ?
C39 C40 H40 120.6 . . ?
C40 C41 C42 120.02(17) . . ?
C40 C41 H41 120.0 . . ?
C42 C41 H41 120.0 . . ?
C41 C42 C38 116.96(16) . . ?
C41 C42 C43 124.04(16) . . ?
C38 C42 C43 118.94(16) . . ?
C44 C43 C42 121.46(17) . . ?
C44 C43 H43 119.3 . . ?
C42 C43 H43 119.3 . . ?
C43 C44 C45 121.33(16) . . ?
C43 C44 H44 119.3 . . ?
C45 C44 H44 119.3 . . ?
C46 C45 C37 116.88(17) . . ?
C46 C45 C44 124.01(17) . . ?
C37 C45 C44 119.10(16) . . ?
C47 C46 C45 119.83(17) . . ?
C47 C46 H46 120.1 . . ?
C45 C46 H46 120.1 . . ?
C46 C47 C48 119.37(17) . . ?
C46 C47 H47 120.3 . . ?
C48 C47 H47 120.3 . . ?
N1 C48 C47 123.05(18) . . ?
N1 C48 H48 118.5 . . ?
C47 C48 H48 118.5 . . ?
C49 N3 C51 121.29(14) . . ?
C49 N3 C50 120.94(14) . . ?
C51 N3 C50 117.72(14) . . ?
C49 O5 Mg1 119.81(10) . . ?
O5 C49 N3 124.26(15) . . ?
O5 C49 H49 117.9 . . ?
N3 C49 H49 117.9 . . ?
N3 C50 H50A 109.5 . . ?
N3 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
N3 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
N3 C51 H51A 109.5 . . ?
N3 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
N3 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C52 N4 C54 122.7(2) . . ?
C52 N4 C53 119.90(18) . . ?
C54 N4 C53 117.28(18) . . ?
O7 C52 N4 124.8(2) . . ?
O7 C52 H52 117.6 . . ?
N4 C52 H52 117.6 . . ?
N4 C53 H53A 109.5 . . ?
N4 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
N4 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
N4 C54 H54A 109.5 . . ?
N4 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
N4 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
Mg1 O6 H6O 101.4(15) . . ?
Mg1 O6 H6P 102.7(16) . . ?
H6O O6 H6P 107.4(18) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C39 H39 O4 0.95 2.54 3.079(2) 116.1 3_666
C49 H49 O3 0.95 2.34 3.2908(19) 179.3 3_666
C49 H49 O4 0.95 2.66 3.2298(19) 119.4 3_666
C50 H50B O7 0.98 2.47 3.364(3) 150.8 4_666
C53 H53B O1 0.98 2.56 3.487(2) 157.1 .
O6 H6O O3 0.946(15) 1.674(16) 2.6098(15) 170(2) .

_refine_diff_density_max         0.375
_refine_diff_density_min         -0.393
_refine_diff_density_rms         0.047

####################################################################### 
# 
# 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_aj0116
_database_code_depnum_ccdc_archive 'CCDC 1866872'
loop_
_audit_author_name
_audit_author_address
'PANKAJ KALITA'
;Tata Institute of Fundamental Research, Hyderabad
India
;
_audit_update_record             
;
2019-04-29 deposited with the CCDC.	2019-05-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C78 H91 Mg2 N2 O16 P2,2(H2 O)'
_chemical_formula_sum            'C78 H95 Mg2 N2 O18 P2'
_chemical_formula_weight         1459.11

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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/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                   31.610(6)
_cell_length_b                   10.344(2)
_cell_length_c                   23.225(5)
_cell_angle_alpha                90
_cell_angle_beta                 91.52(3)
_cell_angle_gamma                90
_cell_volume                     7591(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    119(2)
_cell_measurement_reflns_used    13681
_cell_measurement_theta_min      2.8670
_cell_measurement_theta_max      27.8860

_exptl_crystal_description       trapezoid
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.277
_exptl_crystal_F_000             3100
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.10
_exptl_absorpt_coefficient_mu    0.144
_shelx_estimated_absorpt_T_min   0.918
_shelx_estimated_absorpt_T_max   0.971
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?

_diffrn_ambient_temperature      119(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            26413
_diffrn_reflns_av_unetI/netI     0.0372
_diffrn_reflns_av_R_equivalents  0.0058
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         2.880
_diffrn_reflns_theta_max         25.499
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.914
_diffrn_measured_fraction_theta_full 0.911
_diffrn_reflns_Laue_measured_fraction_max 0.914
_diffrn_reflns_Laue_measured_fraction_full 0.911
_diffrn_reflns_point_group_measured_fraction_max 0.914
_diffrn_reflns_point_group_measured_fraction_full 0.911
_reflns_number_total             12928
_reflns_number_gt                10501
_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_cell_refinement       'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL 2018 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018 (Sheldrick, 2015)'

_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)+(0.1068P)²+70.8530P] 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         12928
_refine_ls_number_parameters     1024
_refine_ls_number_restraints     99
_refine_ls_R_factor_all          0.1680
_refine_ls_R_factor_gt           0.1476
_refine_ls_wR_factor_ref         0.3680
_refine_ls_wR_factor_gt          0.3547
_refine_ls_goodness_of_fit_ref   1.214
_refine_ls_restrained_S_all      1.209
_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
Mg1 Mg 0.26866(7) 0.5375(2) 0.52916(11) 0.0240(5) Uani 1 1 d . . . . .
Mg2 Mg 0.23817(7) 1.0382(2) 0.49071(10) 0.0229(5) Uani 1 1 d D . . . .
P1 P 0.21558(6) 0.32038(16) 0.45609(8) 0.0229(4) Uani 1 1 d . . . . .
P2 P 0.29014(6) 0.81959(16) 0.56439(8) 0.0229(4) Uani 1 1 d . . . . .
O1 O 0.17516(15) 0.4025(4) 0.4294(2) 0.0253(11) Uani 1 1 d . . . . .
O2 O 0.22798(15) 0.3927(4) 0.5103(2) 0.0244(10) Uani 1 1 d . . . . .
O3 O 0.19941(15) 0.1858(4) 0.4682(2) 0.0252(11) Uani 1 1 d . . . . .
O4 O 0.24907(16) 0.3247(5) 0.4109(2) 0.0276(11) Uani 1 1 d . . . . .
O5 O 0.32985(15) 0.9017(4) 0.5935(2) 0.0248(11) Uani 1 1 d . . . . .
O6 O 0.30678(15) 0.6862(4) 0.5523(2) 0.0254(11) Uani 1 1 d . . . . .
O7 O 0.27891(15) 0.8928(4) 0.5104(2) 0.0241(10) Uani 1 1 d . . . . .
O8 O 0.25551(16) 0.8225(5) 0.6075(2) 0.0276(11) Uani 1 1 d . . . . .
O9 O 0.30761(16) 0.4063(4) 0.5740(2) 0.0271(11) Uani 1 1 d . . . . .
O10 O 0.20256(16) 0.9062(4) 0.4434(2) 0.0297(12) Uani 1 1 d . . . . .
O11 O 0.23325(17) 0.5744(5) 0.6036(2) 0.0305(12) Uani 1 1 d D . . . .
O12 O 0.22422(16) 0.6543(5) 0.4860(2) 0.0290(12) Uani 1 1 d D . . . .
O13 O 0.30024(16) 0.5152(5) 0.4526(2) 0.0274(11) Uani 1 1 d D . . . .
O14 O 0.20479(17) 1.0102(5) 0.5656(2) 0.0301(12) Uani 1 1 d D . . . .
O15 O 0.28196(16) 1.1543(5) 0.5365(2) 0.0303(12) Uani 1 1 d D . . . .
O16 O 0.27498(16) 1.0799(5) 0.4170(2) 0.0295(12) Uani 1 1 d D . . . .
N1 N 0.3645(2) 0.3588(7) 0.6311(3) 0.0413(17) Uani 1 1 d . . . . .
N2 N 0.1514(2) 0.8499(6) 0.3777(3) 0.0287(14) Uani 1 1 d . . . . .
C1 C 0.1368(2) 0.3443(6) 0.4148(3) 0.0261(16) Uani 1 1 d . . . . .
C2 C 0.1298(2) 0.2985(6) 0.3594(3) 0.0244(15) Uani 1 1 d . . . . .
C3 C 0.0905(2) 0.2393(7) 0.3474(4) 0.0296(17) Uani 1 1 d . . . . .
H3 H 0.084922 0.206287 0.309730 0.036 Uiso 1 1 calc R U . . .
C4 C 0.0596(2) 0.2273(7) 0.3880(4) 0.0293(16) Uani 1 1 d . . . . .
C5 C 0.0674(2) 0.2788(7) 0.4421(3) 0.0258(15) Uani 1 1 d . . . . .
H5 H 0.046059 0.273690 0.469979 0.031 Uiso 1 1 calc R U . . .
C6 C 0.1059(2) 0.3381(7) 0.4570(3) 0.0284(16) Uani 1 1 d . . . . .
C7 C 0.1612(3) 0.3202(7) 0.3123(3) 0.0293(16) Uani 1 1 d . . . . .
H7 H 0.188551 0.343958 0.332046 0.035 Uiso 1 1 calc R U . . .
C8 C 0.1495(2) 0.4333(7) 0.2730(3) 0.0296(17) Uani 1 1 d . . . . .
C9 C 0.1788(3) 0.4769(7) 0.2339(3) 0.0334(18) Uani 1 1 d . . . . .
H9 H 0.205063 0.433411 0.230611 0.040 Uiso 1 1 calc R U . . .
C10 C 0.1697(3) 0.5841(8) 0.1994(4) 0.042(2) Uani 1 1 d . . . . .
H10 H 0.190240 0.613498 0.173264 0.050 Uiso 1 1 calc R U . . .
C11 C 0.1318(3) 0.6481(8) 0.2024(4) 0.0390(19) Uani 1 1 d . . . . .
H11 H 0.125571 0.720167 0.178298 0.047 Uiso 1 1 calc R U . . .
C12 C 0.1030(3) 0.6045(7) 0.2415(4) 0.0353(18) Uani 1 1 d . . . . .
H12 H 0.076670 0.648217 0.244022 0.042 Uiso 1 1 calc R U . . .
C13 C 0.1109(2) 0.4996(7) 0.2772(3) 0.0299(16) Uani 1 1 d . . . . .
H13 H 0.090547 0.472795 0.304166 0.036 Uiso 1 1 calc R U . . .
C14 C 0.1693(2) 0.1940(7) 0.2800(3) 0.0251(15) Uani 1 1 d . . . . .
C15 C 0.2000(3) 0.1107(8) 0.3019(4) 0.0374(19) Uani 1 1 d . . . . .
H15 H 0.216202 0.134436 0.335289 0.045 Uiso 1 1 calc R U . . .
C16 C 0.2075(3) -0.0075(8) 0.2753(4) 0.042(2) Uani 1 1 d . . . . .
H16 H 0.228773 -0.063836 0.290428 0.050 Uiso 1 1 calc R U . . .
C17 C 0.1844(3) -0.0419(8) 0.2281(4) 0.041(2) Uani 1 1 d . . . . .
H17 H 0.189432 -0.122828 0.210251 0.049 Uiso 1 1 calc R U . . .
C18 C 0.1533(3) 0.0401(8) 0.2054(4) 0.039(2) Uani 1 1 d . . . . .
H18 H 0.136808 0.013899 0.172623 0.047 Uiso 1 1 calc R U . . .
C19 C 0.1463(3) 0.1598(8) 0.2303(4) 0.0359(18) Uani 1 1 d . . . . .
H19 H 0.126118 0.217757 0.213652 0.043 Uiso 1 1 calc R U . . .
C20 C 0.0167(2) 0.1629(7) 0.3740(4) 0.0308(17) Uani 1 1 d . . . . .
C21 C 0.0144(3) 0.1040(8) 0.3138(4) 0.0341(18) Uani 1 1 d . . . . .
H21A H 0.017680 0.172290 0.284980 0.051 Uiso 1 1 calc R U . . .
H21B H -0.013099 0.061612 0.307625 0.051 Uiso 1 1 calc R U . . .
H21C H 0.037056 0.040163 0.309966 0.051 Uiso 1 1 calc R U . . .
C22 C 0.0076(3) 0.0592(8) 0.4194(4) 0.0384(19) Uani 1 1 d . . . . .
H22A H -0.020264 0.020930 0.411281 0.058 Uiso 1 1 calc R U . . .
H22B H 0.007980 0.098916 0.457742 0.058 Uiso 1 1 calc R U . . .
H22C H 0.029324 -0.008317 0.418218 0.058 Uiso 1 1 calc R U . . .
C23 C -0.0182(3) 0.2684(8) 0.3767(4) 0.040(2) Uani 1 1 d . . . . .
H23A H -0.012026 0.337642 0.349393 0.061 Uiso 1 1 calc R U . . .
H23B H -0.018770 0.304002 0.415779 0.061 Uiso 1 1 calc R U . . .
H23C H -0.045737 0.229942 0.366704 0.061 Uiso 1 1 calc R U . . .
C24 C 0.1138(2) 0.4025(7) 0.5141(3) 0.0287(16) Uani 1 1 d . . . . .
H24 H 0.144728 0.393596 0.523580 0.034 Uiso 1 1 calc R U . . .
C25 C 0.0902(3) 0.3368(7) 0.5627(4) 0.0330(17) Uani 1 1 d . . . . .
C26 C 0.0566(3) 0.3933(8) 0.5909(4) 0.040(2) Uani 1 1 d . . . . .
H26 H 0.046508 0.475721 0.578900 0.048 Uiso 1 1 calc R U . . .
C27 C 0.0376(3) 0.3305(9) 0.6365(4) 0.050(2) Uani 1 1 d . . . . .
H27 H 0.014995 0.371170 0.655748 0.060 Uiso 1 1 calc R U . . .
C28 C 0.0513(3) 0.2096(9) 0.6540(4) 0.048(2) Uani 1 1 d . . . . .
H28 H 0.038235 0.166910 0.685063 0.058 Uiso 1 1 calc R U . . .
C29 C 0.0841(3) 0.1516(8) 0.6258(4) 0.044(2) Uani 1 1 d . . . . .
H29 H 0.093693 0.068273 0.637329 0.053 Uiso 1 1 calc R U . . .
C30 C 0.1031(3) 0.2157(7) 0.5804(4) 0.0351(18) Uani 1 1 d . . . . .
H30 H 0.125560 0.174609 0.561145 0.042 Uiso 1 1 calc R U . . .
C31 C 0.1044(2) 0.5482(7) 0.5098(3) 0.0294(17) Uani 1 1 d . . . . .
C32 C 0.0708(3) 0.5961(7) 0.4772(3) 0.0318(17) Uani 1 1 d . . . . .
H32 H 0.052791 0.538051 0.456432 0.038 Uiso 1 1 calc R U . . .
C33 C 0.0629(3) 0.7295(8) 0.4743(4) 0.0358(18) Uani 1 1 d . . . . .
H33 H 0.039501 0.761482 0.452023 0.043 Uiso 1 1 calc R U . . .
C34 C 0.0895(3) 0.8146(7) 0.5043(4) 0.0364(19) Uani 1 1 d . . . . .
H34 H 0.084416 0.905029 0.502411 0.044 Uiso 1 1 calc R U . . .
C35 C 0.1232(3) 0.7681(8) 0.5366(4) 0.039(2) Uani 1 1 d . . . . .
C36 C 0.1307(2) 0.6351(7) 0.5396(3) 0.0302(17) Uani 1 1 d . . . . .
H36 H 0.153940 0.603401 0.562151 0.036 Uiso 1 1 calc R U . . .
C37 C 0.3690(2) 0.8502(6) 0.6087(3) 0.0216(14) Uani 1 1 d . . . . .
C38 C 0.3747(2) 0.7976(6) 0.6631(3) 0.0264(16) Uani 1 1 d . . . . .
C39 C 0.4158(2) 0.7567(7) 0.6805(3) 0.0305(17) Uani 1 1 d . . . . .
H39 H 0.420381 0.720673 0.717734 0.037 Uiso 1 1 calc R U . . .
C40 C 0.4499(2) 0.7686(7) 0.6434(3) 0.0294(16) Uani 1 1 d . . . . .
C41 C 0.4415(2) 0.8154(7) 0.5886(4) 0.0320(17) Uani 1 1 d . . . . .
H41 H 0.463987 0.819001 0.562356 0.038 Uiso 1 1 calc R U . . .
C42 C 0.4017(2) 0.8573(7) 0.5699(4) 0.0308(17) Uani 1 1 d . . . . .
C43 C 0.3378(2) 0.7886(7) 0.7038(3) 0.0305(16) Uani 1 1 d . . . . .
H43 H 0.311491 0.781698 0.679011 0.037 Uiso 1 1 calc R U . . .
C44 C 0.3400(2) 0.6665(7) 0.7404(4) 0.0307(17) Uani 1 1 d . . . . .
C45 C 0.3170(3) 0.5570(8) 0.7249(4) 0.040(2) Uani 1 1 d . . . . .
H45 H 0.299737 0.557451 0.690829 0.048 Uiso 1 1 calc R U . . .
C46 C 0.3192(3) 0.4450(8) 0.7595(5) 0.055(3) Uani 1 1 d . . . . .
H46 H 0.302869 0.371242 0.748773 0.066 Uiso 1 1 calc R U . . .
C47 C 0.3440(3) 0.4409(8) 0.8076(4) 0.043(2) Uani 1 1 d . . . . .
H47 H 0.345933 0.363406 0.829470 0.052 Uiso 1 1 calc R U . . .
C48 C 0.3667(3) 0.5493(8) 0.8254(4) 0.043(2) Uani 1 1 d . . . . .
H48 H 0.383688 0.547522 0.859729 0.052 Uiso 1 1 calc R U . . .
C49 C 0.3639(3) 0.6615(7) 0.7916(4) 0.0335(18) Uani 1 1 d . . . . .
H49 H 0.378763 0.736638 0.804040 0.040 Uiso 1 1 calc R U . . .
C50 C 0.3325(2) 0.9066(7) 0.7414(3) 0.0294(16) Uani 1 1 d . . . . .
C51 C 0.2932(3) 0.9307(9) 0.7640(3) 0.0375(19) Uani 1 1 d . . . . .
H51 H 0.269785 0.878913 0.752106 0.045 Uiso 1 1 calc R U . . .
C52 C 0.2874(3) 1.0290(8) 0.8036(4) 0.042(2) Uani 1 1 d . . . . .
H52 H 0.260305 1.043168 0.819214 0.051 Uiso 1 1 calc R U . . .
C53 C 0.3212(3) 1.1061(8) 0.8202(4) 0.041(2) Uani 1 1 d . . . . .
H53 H 0.317387 1.174050 0.847096 0.050 Uiso 1 1 calc R U . . .
C54 C 0.3595(3) 1.0851(8) 0.7984(4) 0.043(2) Uani 1 1 d . . . . .
H54 H 0.382444 1.139256 0.809974 0.051 Uiso 1 1 calc R U . . .
C55 C 0.3664(3) 0.9854(8) 0.7590(4) 0.0337(18) Uani 1 1 d . . . . .
H55 H 0.393794 0.971503 0.744283 0.040 Uiso 1 1 calc R U . . .
C56 C 0.4944(3) 0.7309(8) 0.6635(4) 0.0374(18) Uani 1 1 d . U . . .
C57 C 0.5134(7) 0.849(2) 0.6984(12) 0.055(6) Uani 0.51(2) 1 d . U P A 1
H57A H 0.544043 0.837574 0.703507 0.083 Uiso 0.51(2) 1 calc R U P A 1
H57B H 0.500413 0.852950 0.736244 0.083 Uiso 0.51(2) 1 calc R U P A 1
H57C H 0.507516 0.928978 0.677272 0.083 Uiso 0.51(2) 1 calc R U P A 1
C58 C 0.5240(6) 0.701(3) 0.6169(9) 0.051(6) Uani 0.51(2) 1 d . U P A 1
H58A H 0.512678 0.629081 0.593667 0.076 Uiso 0.51(2) 1 calc R U P A 1
H58B H 0.551570 0.676525 0.633821 0.076 Uiso 0.51(2) 1 calc R U P A 1
H58C H 0.527237 0.777204 0.592430 0.076 Uiso 0.51(2) 1 calc R U P A 1
C59 C 0.4947(12) 0.612(2) 0.7056(14) 0.062(8) Uani 0.51(2) 1 d . U P A 1
H59A H 0.482613 0.536288 0.685563 0.093 Uiso 0.51(2) 1 calc R U P A 1
H59B H 0.477768 0.631834 0.739181 0.093 Uiso 0.51(2) 1 calc R U P A 1
H59C H 0.523849 0.592629 0.718209 0.093 Uiso 0.51(2) 1 calc R U P A 1
C57' C 0.5250(6) 0.842(2) 0.6532(13) 0.053(7) Uani 0.49(2) 1 d . U P A 2
H57D H 0.514113 0.921346 0.670590 0.080 Uiso 0.49(2) 1 calc R U P A 2
H57E H 0.527929 0.855159 0.611711 0.080 Uiso 0.49(2) 1 calc R U P A 2
H57F H 0.552758 0.821391 0.670752 0.080 Uiso 0.49(2) 1 calc R U P A 2
C58' C 0.5090(7) 0.616(3) 0.6249(13) 0.063(7) Uani 0.49(2) 1 d . U P A 2
H58D H 0.540001 0.612341 0.625501 0.094 Uiso 0.49(2) 1 calc R U P A 2
H58E H 0.498466 0.629438 0.585314 0.094 Uiso 0.49(2) 1 calc R U P A 2
H58F H 0.497738 0.534856 0.639808 0.094 Uiso 0.49(2) 1 calc R U P A 2
C59' C 0.4965(8) 0.673(4) 0.7212(14) 0.072(9) Uani 0.49(2) 1 d . U P A 2
H59D H 0.491588 0.740480 0.750065 0.108 Uiso 0.49(2) 1 calc R U P A 2
H59E H 0.524542 0.635078 0.728147 0.108 Uiso 0.49(2) 1 calc R U P A 2
H59F H 0.474820 0.606146 0.724009 0.108 Uiso 0.49(2) 1 calc R U P A 2
C60 C 0.3930(2) 0.9122(7) 0.5104(3) 0.0281(16) Uani 1 1 d . . . . .
H60 H 0.361840 0.902374 0.502788 0.034 Uiso 1 1 calc R U . . .
C61 C 0.4020(2) 1.0560(8) 0.5072(4) 0.0343(18) Uani 1 1 d . . . . .
C62 C 0.4365(3) 1.1148(8) 0.5330(4) 0.040(2) Uani 1 1 d . . . . .
H62 H 0.456102 1.063579 0.554837 0.048 Uiso 1 1 calc R U . . .
C63 C 0.4438(3) 1.2478(9) 0.5282(4) 0.050(2) Uani 1 1 d . . . . .
H63 H 0.468654 1.285154 0.545112 0.061 Uiso 1 1 calc R U . . .
C64 C 0.4145(3) 1.3249(9) 0.4985(4) 0.050(2) Uani 1 1 d . . . . .
H64 H 0.418570 1.415705 0.496140 0.060 Uiso 1 1 calc R U . . .
C65 C 0.3798(3) 1.2682(9) 0.4728(4) 0.044(2) Uani 1 1 d . . . . .
H65 H 0.359759 1.320714 0.452583 0.053 Uiso 1 1 calc R U . . .
C66 C 0.3730(3) 1.1330(8) 0.4757(4) 0.0359(18) Uani 1 1 d . . . . .
H66 H 0.349185 1.094888 0.456505 0.043 Uiso 1 1 calc R U . . .
C67 C 0.4143(3) 0.8335(8) 0.4647(3) 0.0345(18) Uani 1 1 d . . . . .
C68 C 0.4478(3) 0.8777(9) 0.4321(4) 0.040(2) Uani 1 1 d . . . . .
H68 H 0.459635 0.960393 0.440008 0.048 Uiso 1 1 calc R U . . .
C69 C 0.4640(3) 0.8035(11) 0.3886(4) 0.052(2) Uani 1 1 d . . . . .
H69 H 0.486741 0.835827 0.366866 0.062 Uiso 1 1 calc R U . . .
C70 C 0.4477(3) 0.6840(10) 0.3763(4) 0.052(2) Uani 1 1 d . . . . .
H70 H 0.458591 0.633784 0.345803 0.062 Uiso 1 1 calc R U . . .
C71 C 0.4150(3) 0.6373(10) 0.4088(4) 0.050(2) Uani 1 1 d . . . . .
H71 H 0.404092 0.553378 0.401057 0.059 Uiso 1 1 calc R U . . .
C72 C 0.3980(3) 0.7100(8) 0.4523(4) 0.0398(19) Uani 1 1 d . . . . .
H72 H 0.375382 0.676475 0.473841 0.048 Uiso 1 1 calc R U . . .
C73 C 0.1692(2) 0.9287(7) 0.4164(3) 0.0245(15) Uani 1 1 d . . . . .
H73 H 0.155322 1.008125 0.423802 0.029 Uiso 1 1 calc R U . . .
C74 C 0.1719(3) 0.7270(7) 0.3629(4) 0.039(2) Uani 1 1 d . . . . .
H74A H 0.202439 0.733818 0.370712 0.059 Uiso 1 1 calc R U . . .
H74B H 0.166704 0.708300 0.321934 0.059 Uiso 1 1 calc R U . . .
H74C H 0.160245 0.657184 0.386141 0.059 Uiso 1 1 calc R U . . .
C75 C 0.1125(3) 0.8834(8) 0.3481(4) 0.040(2) Uani 1 1 d . . . . .
H75A H 0.101575 0.964327 0.363903 0.060 Uiso 1 1 calc R U . . .
H75B H 0.091718 0.814346 0.353260 0.060 Uiso 1 1 calc R U . . .
H75C H 0.117610 0.894586 0.306973 0.060 Uiso 1 1 calc R U . . .
C76 C 0.3424(3) 0.4360(7) 0.5967(4) 0.0317(17) Uani 1 1 d . . . . .
H76 H 0.353569 0.519178 0.588815 0.038 Uiso 1 1 calc R U . . .
C77 C 0.3503(4) 0.2309(9) 0.6458(4) 0.055(3) Uani 1 1 d . . . . .
H77A H 0.319843 0.223692 0.637637 0.082 Uiso 1 1 calc R U . . .
H77B H 0.356140 0.215061 0.686848 0.082 Uiso 1 1 calc R U . . .
H77C H 0.365394 0.166913 0.622919 0.082 Uiso 1 1 calc R U . . .
C78 C 0.4045(3) 0.4038(11) 0.6564(5) 0.059(3) Uani 1 1 d . . . . .
H78A H 0.426380 0.338214 0.650738 0.088 Uiso 1 1 calc R U . . .
H78B H 0.401256 0.418778 0.697705 0.088 Uiso 1 1 calc R U . . .
H78C H 0.412789 0.484588 0.637767 0.088 Uiso 1 1 calc R U . . .
H11O H 0.2332(19) 0.532(5) 0.639(2) 0.005(15) Uiso 1 1 d D . . . .
H11P H 0.236(4) 0.664(4) 0.615(4) 0.08(4) Uiso 1 1 d D . . . .
H12O H 0.196(2) 0.620(10) 0.485(6) 0.10(5) Uiso 1 1 d D . . . .
H12P H 0.220(3) 0.739(5) 0.470(4) 0.04(2) Uiso 1 1 d D . . . .
H13O H 0.287(3) 0.456(7) 0.425(4) 0.08(4) Uiso 1 1 d D . . . .
H13P H 0.298(3) 0.595(5) 0.434(3) 0.04(2) Uiso 1 1 d D . . . .
H14O H 0.206(3) 1.082(7) 0.592(4) 0.06(3) Uiso 1 1 d D . . . .
H14P H 0.220(5) 0.944(11) 0.588(4) 0.24(12) Uiso 1 1 d D . . . .
H15O H 0.3078(18) 1.123(7) 0.550(3) 0.03(2) Uiso 1 1 d D . . . .
H15P H 0.287(5) 1.231(10) 0.516(7) 0.29(15) Uiso 1 1 d D . . . .
H16O H 0.270(3) 1.166(5) 0.406(3) 0.03(2) Uiso 1 1 d D . . . .
H16P H 0.263(5) 1.028(10) 0.387(3) 0.21(10) Uiso 1 1 d D . . . .
O17 O 0.2111(2) 0.2619(5) 0.6145(3) 0.0425(15) Uani 1 1 d D . . . .
H17O H 0.212(3) 0.309(9) 0.579(3) 0.06(3) Uiso 1 1 d D . . . .
H17P H 0.191(2) 0.306(8) 0.635(3) 0.04(2) Uiso 1 1 d D . . . .
O18 O 0.29416(19) 0.7686(5) 0.4049(3) 0.0385(14) Uani 1 1 d D . . . .
H18O H 0.314(4) 0.808(14) 0.381(4) 0.12(6) Uiso 1 1 d D . . . .
H18P H 0.301(3) 0.796(11) 0.443(2) 0.08(4) Uiso 1 1 d 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
Mg1 O2 2.015(5) . ?
Mg1 O6 2.018(5) . ?
Mg1 O13 2.074(6) . ?
Mg1 O12 2.089(5) . ?
Mg1 O9 2.092(5) . ?
Mg1 O11 2.119(6) . ?
Mg2 O3 2.018(5) 1_565 ?
Mg2 O7 2.024(5) . ?
Mg2 O10 2.066(5) . ?
Mg2 O14 2.078(6) . ?
Mg2 O15 2.101(6) . ?
Mg2 O16 2.139(6) . ?
Mg2 P1 3.106(3) 1_565 ?
P1 O2 1.507(5) . ?
P1 O4 1.510(5) . ?
P1 O3 1.512(5) . ?
P1 O1 1.642(5) . ?
P2 O7 1.500(5) . ?
P2 O8 1.503(5) . ?
P2 O6 1.505(5) . ?
P2 O5 1.646(5) . ?
O1 C1 1.387(8) . ?
O5 C37 1.384(8) . ?
O9 C76 1.244(9) . ?
O10 C73 1.234(9) . ?
N1 C76 1.316(10) . ?
N1 C77 1.441(12) . ?
N1 C78 1.458(12) . ?
N2 C73 1.329(9) . ?
N2 C75 1.434(10) . ?
N2 C74 1.472(10) . ?
C1 C2 1.383(11) . ?
C1 C6 1.403(11) . ?
C2 C3 1.408(10) . ?
C2 C7 1.514(10) . ?
C3 C4 1.381(11) . ?
C4 C5 1.382(11) . ?
C4 C20 1.536(10) . ?
C5 C6 1.399(10) . ?
C6 C24 1.499(11) . ?
C7 C8 1.523(10) . ?
C7 C14 1.531(10) . ?
C8 C9 1.388(11) . ?
C8 C13 1.406(11) . ?
C9 C10 1.392(12) . ?
C10 C11 1.374(13) . ?
C11 C12 1.378(12) . ?
C12 C13 1.385(11) . ?
C14 C15 1.384(11) . ?
C14 C19 1.394(11) . ?
C15 C16 1.392(12) . ?
C16 C17 1.348(13) . ?
C17 C18 1.392(13) . ?
C18 C19 1.387(12) . ?
C20 C21 1.525(11) . ?
C20 C22 1.538(11) . ?
C20 C23 1.554(11) . ?
C24 C25 1.529(11) . ?
C24 C31 1.539(10) . ?
C25 C30 1.378(11) . ?
C25 C26 1.390(12) . ?
C26 C27 1.392(12) . ?
C27 C28 1.381(14) . ?
C28 C29 1.377(14) . ?
C29 C30 1.396(13) . ?
C31 C32 1.380(11) . ?
C31 C36 1.395(11) . ?
C32 C33 1.404(11) . ?
C33 C34 1.393(12) . ?
C34 C35 1.374(13) . ?
C35 C36 1.397(11) . ?
C37 C38 1.384(10) . ?
C37 C42 1.390(10) . ?
C38 C39 1.414(11) . ?
C38 C43 1.523(10) . ?
C39 C40 1.402(10) . ?
C40 C41 1.381(11) . ?
C40 C56 1.522(11) . ?
C41 C42 1.388(11) . ?
C42 C60 1.514(11) . ?
C43 C50 1.513(11) . ?
C43 C44 1.524(11) . ?
C44 C45 1.389(11) . ?
C44 C49 1.391(12) . ?
C45 C46 1.410(14) . ?
C46 C47 1.348(15) . ?
C47 C48 1.387(13) . ?
C48 C49 1.403(12) . ?
C50 C51 1.382(11) . ?
C50 C55 1.399(11) . ?
C51 C52 1.387(12) . ?
C52 C53 1.381(13) . ?
C53 C54 1.341(13) . ?
C54 C55 1.400(12) . ?
C56 C59' 1.47(3) . ?
C56 C58 1.48(2) . ?
C56 C57' 1.53(2) . ?
C56 C58' 1.56(2) . ?
C56 C59 1.57(3) . ?
C56 C57 1.57(2) . ?
C60 C67 1.510(11) . ?
C60 C61 1.516(11) . ?
C61 C62 1.374(12) . ?
C61 C66 1.406(11) . ?
C62 C63 1.400(12) . ?
C63 C64 1.392(14) . ?
C64 C65 1.367(14) . ?
C65 C66 1.417(13) . ?
C67 C68 1.395(12) . ?
C67 C72 1.405(12) . ?
C68 C69 1.379(13) . ?
C69 C70 1.367(15) . ?
C70 C71 1.382(15) . ?
C71 C72 1.380(13) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Mg1 O6 176.2(2) . . ?
O2 Mg1 O13 92.9(2) . . ?
O6 Mg1 O13 90.8(2) . . ?
O2 Mg1 O12 84.8(2) . . ?
O6 Mg1 O12 94.3(2) . . ?
O13 Mg1 O12 89.2(2) . . ?
O2 Mg1 O9 89.4(2) . . ?
O6 Mg1 O9 91.3(2) . . ?
O13 Mg1 O9 93.7(2) . . ?
O12 Mg1 O9 173.6(2) . . ?
O2 Mg1 O11 87.9(2) . . ?
O6 Mg1 O11 88.3(2) . . ?
O13 Mg1 O11 174.7(2) . . ?
O12 Mg1 O11 85.7(2) . . ?
O9 Mg1 O11 91.5(2) . . ?
O3 Mg2 O7 177.3(2) 1_565 . ?
O3 Mg2 O10 92.5(2) 1_565 . ?
O7 Mg2 O10 87.9(2) . . ?
O3 Mg2 O14 90.2(2) 1_565 . ?
O7 Mg2 O14 92.4(2) . . ?
O10 Mg2 O14 94.1(2) . . ?
O3 Mg2 O15 94.9(2) 1_565 . ?
O7 Mg2 O15 84.5(2) . . ?
O10 Mg2 O15 171.6(2) . . ?
O14 Mg2 O15 89.9(2) . . ?
O3 Mg2 O16 88.8(2) 1_565 . ?
O7 Mg2 O16 88.5(2) . . ?
O10 Mg2 O16 90.5(2) . . ?
O14 Mg2 O16 175.4(2) . . ?
O15 Mg2 O16 85.7(2) . . ?
O3 Mg2 P1 24.20(14) 1_565 1_565 ?
O7 Mg2 P1 153.79(17) . 1_565 ?
O10 Mg2 P1 111.40(17) . 1_565 ?
O14 Mg2 P1 103.24(16) . 1_565 ?
O15 Mg2 P1 74.77(16) . 1_565 ?
O16 Mg2 P1 74.30(15) . 1_565 ?
O2 P1 O4 113.2(3) . . ?
O2 P1 O3 112.5(3) . . ?
O4 P1 O3 113.8(3) . . ?
O2 P1 O1 104.0(3) . . ?
O4 P1 O1 106.0(3) . . ?
O3 P1 O1 106.4(3) . . ?
O2 P1 Mg2 101.4(2) . 1_545 ?
O4 P1 Mg2 92.7(2) . 1_545 ?
O3 P1 Mg2 33.17(19) . 1_545 ?
O1 P1 Mg2 139.04(19) . 1_545 ?
O7 P2 O8 112.7(3) . . ?
O7 P2 O6 112.5(3) . . ?
O8 P2 O6 114.0(3) . . ?
O7 P2 O5 104.1(3) . . ?
O8 P2 O5 106.1(3) . . ?
O6 P2 O5 106.4(3) . . ?
C1 O1 P1 122.2(4) . . ?
P1 O2 Mg1 134.5(3) . . ?
P1 O3 Mg2 122.6(3) . 1_545 ?
C37 O5 P2 125.0(4) . . ?
P2 O6 Mg1 122.6(3) . . ?
P2 O7 Mg2 134.3(3) . . ?
C76 O9 Mg1 123.5(5) . . ?
C73 O10 Mg2 126.3(5) . . ?
C76 N1 C77 122.6(7) . . ?
C76 N1 C78 119.5(8) . . ?
C77 N1 C78 117.9(8) . . ?
C73 N2 C75 121.2(7) . . ?
C73 N2 C74 120.4(6) . . ?
C75 N2 C74 118.4(7) . . ?
C2 C1 O1 119.5(6) . . ?
C2 C1 C6 122.5(7) . . ?
O1 C1 C6 118.0(7) . . ?
C1 C2 C3 117.0(7) . . ?
C1 C2 C7 122.0(7) . . ?
C3 C2 C7 120.8(7) . . ?
C4 C3 C2 122.7(7) . . ?
C3 C4 C5 118.2(7) . . ?
C3 C4 C20 122.0(7) . . ?
C5 C4 C20 119.8(7) . . ?
C4 C5 C6 122.0(7) . . ?
C5 C6 C1 117.6(7) . . ?
C5 C6 C24 122.5(7) . . ?
C1 C6 C24 119.7(7) . . ?
C2 C7 C8 113.3(6) . . ?
C2 C7 C14 110.5(6) . . ?
C8 C7 C14 113.8(6) . . ?
C9 C8 C13 118.9(7) . . ?
C9 C8 C7 119.1(7) . . ?
C13 C8 C7 121.9(7) . . ?
C8 C9 C10 120.3(8) . . ?
C11 C10 C9 121.4(8) . . ?
C10 C11 C12 118.0(8) . . ?
C11 C12 C13 122.6(8) . . ?
C12 C13 C8 118.9(7) . . ?
C15 C14 C19 119.5(7) . . ?
C15 C14 C7 118.5(7) . . ?
C19 C14 C7 122.0(7) . . ?
C14 C15 C16 120.6(8) . . ?
C17 C16 C15 119.8(8) . . ?
C16 C17 C18 120.7(8) . . ?
C19 C18 C17 120.3(8) . . ?
C18 C19 C14 119.1(8) . . ?
C21 C20 C4 112.9(6) . . ?
C21 C20 C22 110.2(7) . . ?
C4 C20 C22 109.7(6) . . ?
C21 C20 C23 107.5(7) . . ?
C4 C20 C23 108.1(6) . . ?
C22 C20 C23 108.4(7) . . ?
C6 C24 C25 112.5(6) . . ?
C6 C24 C31 110.5(6) . . ?
C25 C24 C31 112.6(6) . . ?
C30 C25 C26 117.8(8) . . ?
C30 C25 C24 118.5(7) . . ?
C26 C25 C24 123.7(7) . . ?
C25 C26 C27 120.9(8) . . ?
C28 C27 C26 120.5(9) . . ?
C29 C28 C27 119.3(8) . . ?
C28 C29 C30 119.8(8) . . ?
C25 C30 C29 121.8(8) . . ?
C32 C31 C36 118.7(7) . . ?
C32 C31 C24 122.2(7) . . ?
C36 C31 C24 119.1(7) . . ?
C31 C32 C33 120.9(7) . . ?
C34 C33 C32 119.5(8) . . ?
C35 C34 C33 120.1(7) . . ?
C34 C35 C36 119.9(8) . . ?
C31 C36 C35 120.8(8) . . ?
O5 C37 C38 118.6(6) . . ?
O5 C37 C42 119.3(6) . . ?
C38 C37 C42 122.1(7) . . ?
C37 C38 C39 118.3(6) . . ?
C37 C38 C43 120.4(7) . . ?
C39 C38 C43 121.3(7) . . ?
C40 C39 C38 120.9(7) . . ?
C41 C40 C39 117.7(7) . . ?
C41 C40 C56 121.8(7) . . ?
C39 C40 C56 120.5(7) . . ?
C40 C41 C42 123.2(7) . . ?
C41 C42 C37 117.7(7) . . ?
C41 C42 C60 123.0(7) . . ?
C37 C42 C60 119.4(7) . . ?
C50 C43 C38 114.0(6) . . ?
C50 C43 C44 110.4(6) . . ?
C38 C43 C44 111.8(6) . . ?
C45 C44 C49 117.3(8) . . ?
C45 C44 C43 121.0(8) . . ?
C49 C44 C43 121.6(7) . . ?
C44 C45 C46 120.4(9) . . ?
C47 C46 C45 121.0(9) . . ?
C46 C47 C48 120.4(9) . . ?
C47 C48 C49 118.5(9) . . ?
C44 C49 C48 122.3(8) . . ?
C51 C50 C55 118.2(7) . . ?
C51 C50 C43 118.6(7) . . ?
C55 C50 C43 122.9(7) . . ?
C50 C51 C52 121.4(8) . . ?
C53 C52 C51 119.5(8) . . ?
C54 C53 C52 120.0(8) . . ?
C53 C54 C55 121.6(8) . . ?
C50 C55 C54 119.2(7) . . ?
C59' C56 C40 113.8(11) . . ?
C58 C56 C40 115.2(10) . . ?
C59' C56 C57' 115.8(18) . . ?
C40 C56 C57' 110.1(9) . . ?
C59' C56 C58' 102.1(19) . . ?
C40 C56 C58' 107.7(10) . . ?
C57' C56 C58' 106.5(15) . . ?
C58 C56 C59 107.2(14) . . ?
C40 C56 C59 112.4(15) . . ?
C58 C56 C57 107.4(14) . . ?
C40 C56 C57 107.2(9) . . ?
C59 C56 C57 106.9(17) . . ?
C67 C60 C42 111.4(6) . . ?
C67 C60 C61 114.0(6) . . ?
C42 C60 C61 112.5(6) . . ?
C62 C61 C66 118.4(8) . . ?
C62 C61 C60 124.2(7) . . ?
C66 C61 C60 117.4(7) . . ?
C61 C62 C63 122.1(8) . . ?
C64 C63 C62 119.6(9) . . ?
C65 C64 C63 119.1(9) . . ?
C64 C65 C66 121.6(8) . . ?
C61 C66 C65 119.1(8) . . ?
C68 C67 C72 117.7(8) . . ?
C68 C67 C60 124.4(8) . . ?
C72 C67 C60 117.9(7) . . ?
C69 C68 C67 121.2(9) . . ?
C70 C69 C68 120.7(9) . . ?
C69 C70 C71 119.0(9) . . ?
C72 C71 C70 121.4(9) . . ?
C71 C72 C67 119.9(9) . . ?
O10 C73 N2 124.8(7) . . ?
O9 C76 N1 123.7(7) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C73 H73 O3 0.95 2.51 3.062(8) 117.0 1_565 yes
C76 H76 O6 0.95 2.41 2.995(9) 119.2 . yes
O11 H11P O8 0.97(5) 1.76(6) 2.662(7) 152(10) . yes
O12 H12P O7 0.96(4) 2.59(8) 3.057(7) 110(6) . yes
O12 H12P O10 0.96(4) 1.92(5) 2.864(7) 170(7) . yes
O13 H13O O4 0.97(5) 1.84(7) 2.712(7) 148(10) . yes
O13 H13P O18 0.94(4) 1.92(4) 2.850(8) 173(7) . yes
O14 H14O O17 0.96(5) 1.94(6) 2.845(8) 157(9) 1_565 yes
O15 H15O O5 0.92(4) 2.59(7) 3.281(7) 132(6) . yes
O16 H16O O4 0.94(4) 1.78(5) 2.664(7) 156(8) 1_565 yes
O17 H17O O2 0.96(4) 1.89(5) 2.834(8) 167(8) . yes
O18 H18P O7 0.96(5) 2.00(8) 2.819(8) 143(10) . yes

_refine_diff_density_max         0.828
_refine_diff_density_min         -1.149
_refine_diff_density_rms         0.122

# start Validation Reply Form
_vrf_PLAT084_aj0116              
;
PROBLEM: High wR2 Value (i.e. > 0.25) ................... 0.37 Report 
RESPONSE: The high wR2 is because of the twin integration/twinning problem which 
could not be taken into account due to very poor quality crystal data. 
;
_vrf_PLAT340_aj0116              
;
PROBLEM:Low Bond Precision on C-C Bonds ............... 0.01149 Ang.
RESPONSE: This is a very large/almost macromolecular twin structure with
very different functional groups.
;
_vrf_PLAT417_aj0116              
;
RESPONSE: All water hydrogen atoms were located and refined in
idealised geometries with DFIX for O-H and H H distances. The
respective H positions might constitute only one of several potential atom
positions around the respective pivot oxygen atom.
;
_vrf_PLAT420_aj0116              
;
RESPONSE: All water hydrogen atoms were located and refined in
idealised geometries with DFIX for O-H and H H distances. The
respective H positions might constitute only one of several potential atom
positions around the respective pivot oxygen atom.
;
# end Validation Reply Form
####################################################################### 
# 
# 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_aj0008
_database_code_depnum_ccdc_archive 'CCDC 1866862'
loop_
_audit_author_name
_audit_author_address
'PANKAJ KALITA'
;Tata Institute of Fundamental Research, Hyderabad
India
;
_audit_update_record             
;
2019-04-29 deposited with the CCDC.	2019-05-16 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT094_aj0008              
;
PROBLEM: Ratio of Maximum / Minimum Residual Density ....       2.08 Report
RESPONSE: Maximum density resides at 2.20 A from H32 and might be due to 
partial water, which wasn't SQUEEZED out. Refining as water oxygen results 
in very large displacement parameters and no hydroge atoms to be found nearby
so that refining the water was abandoned. Minimum density resides at 0.83 A 
from C39.
;
_vrf_PLAT220_aj0008              
;
PROBLEM: Non-Solvent  Resd 1  C   Ueq(max)/Ueq(min) Range        3.7 Ratio 
RESPONSE: There are very different functional groups present in this structure
(rigid aromatic rings, and central tBu carbon atoms and flexible tBu methyl 
protons, water solvent).
;
_vrf_PLAT601_aj0008              
;
PROBLEM: Structure Contains Solvent Accessible VOIDS of .         66 Ang**3
RESPONSE: Adiidtional water solvent could not be refined, was removed by the 
SQUEEZE/PLATON procedure and treated as diffuse contribution to the overall 
scattering.
;
_vrf_PLAT906_aj0008              
;
PROBLEM: Large K Value in the Analysis of Variance ......      8.731 Check 
RESPONSE: The K value is large only for the weakest fraction of 
reflections with Fc/Fcmax lower than 0.011.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C252 H318 Mg6 N12 O54 P6'
_chemical_formula_weight         4710.85

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3 :H'
_space_group_name_Hall           '-R 3'

_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'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   35.8954(11)
_cell_length_b                   35.8954(11)
_cell_length_c                   17.7162(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     19768.7(13)
_cell_formula_units_Z            3
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    23777
_cell_measurement_theta_min      2.8570
_cell_measurement_theta_max      27.3330

_exptl_crystal_description       hexagonal
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.187
_exptl_crystal_F_000             7524
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.232
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.087
_exptl_absorpt_coefficient_mu    0.130
_shelx_estimated_absorpt_T_min   0.971
_shelx_estimated_absorpt_T_max   0.989
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.738
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.29d (Rigaku Oxford Diffraction, 2017)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?

_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            39891
_diffrn_reflns_av_unetI/netI     0.0456
_diffrn_reflns_av_R_equivalents  0.0443
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_k_min       -44
_diffrn_reflns_limit_k_max       48
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.862
_diffrn_reflns_theta_max         29.183
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.845
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.845
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.845
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             10049
_reflns_number_gt                7666
_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_cell_refinement       'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'

_refine_special_details          
;
The SQUEEZE/PLATON procedure yielded total void volume and electron 
count of 1538.0Å³ and 41 e, respectively. This equals a littele 
more than two water molecules per unit cell or 2/3 of a water molecule
per formula (Mg hexamer) with Z = 3.
The fraction of solvent was treated as a diffuse contribution 
to the overall scattering without specific atom positions.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0565P)²+22.9782P] 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         10049
_refine_ls_number_parameters     527
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0703
_refine_ls_R_factor_gt           0.0478
_refine_ls_wR_factor_ref         0.1197
_refine_ls_wR_factor_gt          0.1115
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.038
_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
Mg1 Mg 0.53270(2) 0.20659(2) 0.28315(3) 0.01518(12) Uani 1 1 d . . . . .
P1 P 0.51266(2) 0.24230(2) 0.43913(2) 0.01381(10) Uani 1 1 d . . . . .
O1 O 0.46431(3) 0.21924(4) 0.47680(6) 0.0174(2) Uani 1 1 d . . . . .
O2 O 0.52952(4) 0.28993(4) 0.44800(6) 0.0178(2) Uani 1 1 d . . . . .
O3 O 0.50406(3) 0.22742(3) 0.35724(6) 0.0161(2) Uani 1 1 d . . . . .
O4 O 0.53854(3) 0.22646(4) 0.48201(6) 0.0173(2) Uani 1 1 d . . . . .
C1 C 0.45385(5) 0.19325(5) 0.54015(9) 0.0179(3) Uani 1 1 d . . . . .
C2 C 0.46039(5) 0.21170(6) 0.61161(9) 0.0205(3) Uani 1 1 d . . . . .
C3 C 0.45039(6) 0.18452(6) 0.67409(10) 0.0249(4) Uani 1 1 d . . . . .
H3 H 0.455527 0.196706 0.723227 0.030 Uiso 1 1 calc R U . . .
C4 C 0.43327(6) 0.14041(6) 0.66707(10) 0.0260(4) Uani 1 1 d . . . . .
C5 C 0.42543(5) 0.12308(6) 0.59434(10) 0.0246(4) Uani 1 1 d . . . . .
H5 H 0.412887 0.092855 0.588408 0.029 Uiso 1 1 calc R U . . .
C6 C 0.43551(5) 0.14892(6) 0.53004(9) 0.0211(4) Uani 1 1 d . . . . .
C7 C 0.47810(5) 0.25973(6) 0.62162(9) 0.0207(3) Uani 1 1 d . . . . .
H7 H 0.488697 0.272971 0.570814 0.025 Uiso 1 1 calc R U . . .
C8 C 0.44443(6) 0.27163(7) 0.64502(9) 0.0279(4) Uani 1 1 d . . . . .
C9 C 0.40254(7) 0.24189(8) 0.66519(12) 0.0411(5) Uani 1 1 d . . . . .
H9 H 0.393400 0.212062 0.664910 0.049 Uiso 1 1 calc R U . . .
C10 C 0.37363(8) 0.25552(11) 0.68598(13) 0.0572(8) Uani 1 1 d . . . . .
H10 H 0.344929 0.234769 0.699066 0.069 Uiso 1 1 calc R U . . .
C11 C 0.38611(10) 0.29836(12) 0.68772(13) 0.0599(8) Uani 1 1 d . . . . .
H11 H 0.366416 0.307323 0.702801 0.072 Uiso 1 1 calc R U . . .
C12 C 0.42732(10) 0.32814(10) 0.66746(15) 0.0576(7) Uani 1 1 d . . . . .
H12 H 0.436200 0.357898 0.668202 0.069 Uiso 1 1 calc R U . . .
C13 C 0.45612(8) 0.31499(8) 0.64588(13) 0.0423(5) Uani 1 1 d . . . . .
H13 H 0.484454 0.336007 0.631365 0.051 Uiso 1 1 calc R U . . .
C14 C 0.51759(5) 0.27870(5) 0.67314(9) 0.0201(3) Uani 1 1 d . . . . .
C15 C 0.51858(6) 0.29440(6) 0.74552(10) 0.0270(4) Uani 1 1 d . . . . .
H15 H 0.493426 0.292953 0.765994 0.032 Uiso 1 1 calc R U . . .
C16 C 0.55629(7) 0.31220(7) 0.78796(10) 0.0320(4) Uani 1 1 d . . . . .
H16 H 0.556756 0.322967 0.837145 0.038 Uiso 1 1 calc R U . . .
C17 C 0.59300(6) 0.31428(6) 0.75894(11) 0.0298(4) Uani 1 1 d . . . . .
H17 H 0.618821 0.326982 0.787616 0.036 Uiso 1 1 calc R U . . .
C18 C 0.59198(6) 0.29777(6) 0.68782(11) 0.0277(4) Uani 1 1 d . . . . .
H18 H 0.616972 0.298566 0.668059 0.033 Uiso 1 1 calc R U . . .
C19 C 0.55452(6) 0.28007(6) 0.64547(10) 0.0244(4) Uani 1 1 d . . . . .
H19 H 0.554052 0.268719 0.596821 0.029 Uiso 1 1 calc R U . . .
C20 C 0.42486(6) 0.11305(7) 0.73884(11) 0.0331(5) Uani 1 1 d . . . . .
C21 C 0.39586(9) 0.12050(10) 0.79308(14) 0.0586(7) Uani 1 1 d . . . . .
H21A H 0.410688 0.150667 0.809129 0.088 Uiso 1 1 calc R U . . .
H21B H 0.389376 0.101897 0.837376 0.088 Uiso 1 1 calc R U . . .
H21C H 0.369019 0.113691 0.767362 0.088 Uiso 1 1 calc R U . . .
C22 C 0.46792(7) 0.12595(8) 0.77672(12) 0.0448(6) Uani 1 1 d . . . . .
H22A H 0.486187 0.121065 0.741702 0.067 Uiso 1 1 calc R U . . .
H22B H 0.462938 0.108581 0.822278 0.067 Uiso 1 1 calc R U . . .
H22C H 0.482242 0.156465 0.790467 0.067 Uiso 1 1 calc R U . . .
C23 C 0.40263(9) 0.06494(7) 0.72154(14) 0.0543(7) Uani 1 1 d . . . . .
H23A H 0.374772 0.055826 0.697563 0.081 Uiso 1 1 calc R U . . .
H23B H 0.398186 0.048887 0.768589 0.081 Uiso 1 1 calc R U . . .
H23C H 0.420685 0.059255 0.687361 0.081 Uiso 1 1 calc R U . . .
C24 C 0.42623(6) 0.13121(5) 0.44985(10) 0.0231(4) Uani 1 1 d . . . . .
H24 H 0.451660 0.151308 0.418678 0.028 Uiso 1 1 calc R U . . .
C25 C 0.42223(6) 0.08690(6) 0.44297(10) 0.0259(4) Uani 1 1 d . . . . .
C26 C 0.45901(6) 0.08416(6) 0.43539(11) 0.0307(4) Uani 1 1 d . . . . .
H26 H 0.486203 0.109788 0.433373 0.037 Uiso 1 1 calc R U . . .
C27 C 0.45699(8) 0.04452(7) 0.43065(13) 0.0432(5) Uani 1 1 d . . . . .
H27 H 0.482782 0.043399 0.426124 0.052 Uiso 1 1 calc R U . . .
C28 C 0.41810(9) 0.00700(7) 0.43245(13) 0.0487(6) Uani 1 1 d . . . . .
H28 H 0.416750 -0.020084 0.429772 0.058 Uiso 1 1 calc R U . . .
C29 C 0.38145(9) 0.00931(7) 0.43816(16) 0.0570(7) Uani 1 1 d . . . . .
H29 H 0.354318 -0.016433 0.438281 0.068 Uiso 1 1 calc R U . . .
C30 C 0.38314(7) 0.04892(7) 0.44384(15) 0.0460(6) Uani 1 1 d . . . . .
H30 H 0.357218 0.049808 0.448337 0.055 Uiso 1 1 calc R U . . .
C31 C 0.38734(6) 0.13193(6) 0.41617(11) 0.0289(4) Uani 1 1 d . . . . .
C32 C 0.38667(8) 0.13812(8) 0.33845(12) 0.0421(5) Uani 1 1 d . . . . .
H32 H 0.410586 0.143168 0.308130 0.051 Uiso 1 1 calc R U . . .
C33 C 0.35095(9) 0.13685(9) 0.30570(15) 0.0553(7) Uani 1 1 d . . . . .
H33 H 0.350370 0.140701 0.252753 0.066 Uiso 1 1 calc R U . . .
C34 C 0.31609(8) 0.13001(8) 0.34952(17) 0.0562(7) Uani 1 1 d . . . . .
H34 H 0.291477 0.128526 0.326527 0.067 Uiso 1 1 calc R U . . .
C35 C 0.31727(7) 0.12536(8) 0.42670(16) 0.0501(6) Uani 1 1 d . . . . .
H35 H 0.293803 0.121460 0.457163 0.060 Uiso 1 1 calc R U . . .
C36 C 0.35305(6) 0.12643(7) 0.45974(13) 0.0378(5) Uani 1 1 d . . . . .
H36 H 0.353843 0.123330 0.512871 0.045 Uiso 1 1 calc R U . . .
O5 O 0.48006(4) 0.14526(4) 0.25857(7) 0.0262(3) Uani 1 1 d . . . . .
N1 N 0.46034(6) 0.07560(5) 0.23299(9) 0.0332(4) Uani 1 1 d . . . . .
C37 C 0.48742(6) 0.11500(6) 0.25604(11) 0.0289(4) Uani 1 1 d . . . . .
H37 H 0.515038 0.120738 0.272145 0.035 Uiso 1 1 calc R U . . .
C38 C 0.47321(8) 0.04287(7) 0.23000(14) 0.0472(6) Uani 1 1 d . . . . .
H38A H 0.502527 0.054916 0.249645 0.071 Uiso 1 1 calc R U . . .
H38B H 0.472278 0.033674 0.177610 0.071 Uiso 1 1 calc R U . . .
H38C H 0.453451 0.018076 0.260745 0.071 Uiso 1 1 calc R U . . .
C39 C 0.41845(9) 0.06382(8) 0.20709(19) 0.0657(8) Uani 1 1 d . . . . .
H39A H 0.417356 0.089788 0.194020 0.099 Uiso 1 1 calc R U . . .
H39B H 0.397461 0.048102 0.246989 0.099 Uiso 1 1 calc R U . . .
H39C H 0.411605 0.045449 0.162398 0.099 Uiso 1 1 calc R U . . .
O6 O 0.51383(4) 0.23123(4) 0.19559(6) 0.0222(3) Uani 1 1 d . . . . .
N2 N 0.50947(5) 0.25519(5) 0.07959(8) 0.0249(3) Uani 1 1 d . . . . .
C40 C 0.52557(5) 0.23957(5) 0.12929(9) 0.0210(4) Uani 1 1 d . . . . .
H40 H 0.547760 0.234398 0.112757 0.025 Uiso 1 1 calc R U . . .
C41 C 0.47677(7) 0.26579(8) 0.10111(11) 0.0371(5) Uani 1 1 d . . . . .
H41A H 0.489751 0.297097 0.104622 0.056 Uiso 1 1 calc R U . . .
H41B H 0.464609 0.252777 0.150181 0.056 Uiso 1 1 calc R U . . .
H41C H 0.453898 0.254626 0.063040 0.056 Uiso 1 1 calc R U . . .
C42 C 0.52624(8) 0.26657(9) 0.00339(12) 0.0500(6) Uani 1 1 d . . . . .
H42A H 0.549244 0.259748 -0.003801 0.075 Uiso 1 1 calc R U . . .
H42B H 0.537711 0.297430 -0.004602 0.075 Uiso 1 1 calc R U . . .
H42C H 0.503087 0.250223 -0.032887 0.075 Uiso 1 1 calc R U . . .
O7 O 0.59063(4) 0.27154(4) 0.29636(7) 0.0161(2) Uani 1 1 d . . . . .
H7O H 0.5989(7) 0.2844(7) 0.2563(14) 0.031(6) Uiso 1 1 d . . . . .
H7P H 0.5905(7) 0.2902(8) 0.3254(13) 0.039(6) Uiso 1 1 d . . . . .
O8 O 0.54607(4) 0.17942(4) 0.37432(7) 0.0185(2) Uani 1 1 d . . . . .
H8O H 0.5669(8) 0.1750(7) 0.3692(13) 0.039(6) Uiso 1 1 d . . . . .
H8P H 0.5461(8) 0.1910(8) 0.4148(15) 0.048(7) Uiso 1 1 d . . . . .
O9 O 0.62381(4) 0.28188(5) 0.50020(7) 0.0218(3) Uani 1 1 d . . . . .
H9O H 0.6256(8) 0.3054(9) 0.5050(15) 0.049(8) Uiso 1 1 d . . . . .
H9P H 0.5974(9) 0.2638(9) 0.4961(14) 0.047(7) 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
Mg1 O2 2.0174(12) 18_545 ?
Mg1 O3 2.0266(12) . ?
Mg1 O6 2.0607(12) . ?
Mg1 O8 2.0637(13) . ?
Mg1 O5 2.1088(13) . ?
Mg1 O7 2.2284(13) . ?
P1 O2 1.5097(12) . ?
P1 O4 1.5136(12) . ?
P1 O3 1.5233(11) . ?
P1 O1 1.6449(11) . ?
O1 C1 1.3859(18) . ?
C1 C2 1.393(2) . ?
C1 C6 1.396(2) . ?
C2 C3 1.399(2) . ?
C2 C7 1.521(2) . ?
C3 C4 1.388(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.397(3) . ?
C4 C20 1.542(2) . ?
C5 C6 1.398(2) . ?
C5 H5 0.9500 . ?
C6 C24 1.524(2) . ?
C7 C8 1.527(2) . ?
C7 C14 1.530(2) . ?
C7 H7 1.0000 . ?
C8 C9 1.387(3) . ?
C8 C13 1.395(3) . ?
C9 C10 1.400(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.370(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.370(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.388(3) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 C19 1.391(2) . ?
C14 C15 1.394(2) . ?
C15 C16 1.393(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.381(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.385(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.386(3) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 C23 1.528(3) . ?
C20 C22 1.529(3) . ?
C20 C21 1.535(3) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C25 1.529(3) . ?
C24 C31 1.530(3) . ?
C24 H24 1.0000 . ?
C25 C26 1.379(3) . ?
C25 C30 1.384(3) . ?
C26 C27 1.390(3) . ?
C26 H26 0.9500 . ?
C27 C28 1.373(3) . ?
C27 H27 0.9500 . ?
C28 C29 1.363(4) . ?
C28 H28 0.9500 . ?
C29 C30 1.396(3) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C36 1.381(3) . ?
C31 C32 1.397(3) . ?
C32 C33 1.387(3) . ?
C32 H32 0.9500 . ?
C33 C34 1.386(4) . ?
C33 H33 0.9500 . ?
C34 C35 1.381(4) . ?
C34 H34 0.9500 . ?
C35 C36 1.394(3) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
O5 C37 1.240(2) . ?
N1 C37 1.318(2) . ?
N1 C39 1.419(3) . ?
N1 C38 1.463(3) . ?
C37 H37 0.9500 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
O6 C40 1.233(2) . ?
N2 C40 1.322(2) . ?
N2 C42 1.451(2) . ?
N2 C41 1.454(2) . ?
C40 H40 0.9500 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
O7 H7O 0.82(2) . ?
O7 H7P 0.85(3) . ?
O8 H8O 0.84(3) . ?
O8 H8P 0.83(3) . ?
O9 H9O 0.82(3) . ?
O9 H9P 0.84(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
O2 Mg1 O3 167.75(5) 18_545 . ?
O2 Mg1 O6 94.17(5) 18_545 . ?
O3 Mg1 O6 89.60(5) . . ?
O2 Mg1 O8 89.91(5) 18_545 . ?
O3 Mg1 O8 87.02(5) . . ?
O6 Mg1 O8 174.92(6) . . ?
O2 Mg1 O5 92.31(5) 18_545 . ?
O3 Mg1 O5 99.43(5) . . ?
O6 Mg1 O5 88.71(5) . . ?
O8 Mg1 O5 88.10(5) . . ?
O2 Mg1 O7 82.72(5) 18_545 . ?
O3 Mg1 O7 85.77(5) . . ?
O6 Mg1 O7 88.00(5) . . ?
O8 Mg1 O7 95.53(5) . . ?
O5 Mg1 O7 173.83(5) . . ?
O2 P1 O4 113.54(6) . . ?
O2 P1 O3 113.10(6) . . ?
O4 P1 O3 113.66(6) . . ?
O2 P1 O1 104.60(6) . . ?
O4 P1 O1 107.38(6) . . ?
O3 P1 O1 103.42(6) . . ?
C1 O1 P1 121.99(10) . . ?
P1 O2 Mg1 138.61(7) . 17 ?
P1 O3 Mg1 134.02(7) . . ?
O1 C1 C2 119.43(15) . . ?
O1 C1 C6 118.55(14) . . ?
C2 C1 C6 121.98(15) . . ?
C1 C2 C3 117.65(16) . . ?
C1 C2 C7 121.37(14) . . ?
C3 C2 C7 120.98(15) . . ?
C4 C3 C2 122.53(16) . . ?
C4 C3 H3 118.7 . . ?
C2 C3 H3 118.7 . . ?
C3 C4 C5 117.79(15) . . ?
C3 C4 C20 119.13(16) . . ?
C5 C4 C20 123.05(17) . . ?
C4 C5 C6 121.91(17) . . ?
C4 C5 H5 119.0 . . ?
C6 C5 H5 119.0 . . ?
C1 C6 C5 118.03(16) . . ?
C1 C6 C24 118.38(14) . . ?
C5 C6 C24 123.57(16) . . ?
C2 C7 C8 114.09(15) . . ?
C2 C7 C14 110.07(14) . . ?
C8 C7 C14 113.61(14) . . ?
C2 C7 H7 106.1 . . ?
C8 C7 H7 106.1 . . ?
C14 C7 H7 106.1 . . ?
C9 C8 C13 117.48(19) . . ?
C9 C8 C7 124.05(19) . . ?
C13 C8 C7 118.47(18) . . ?
C8 C9 C10 120.4(2) . . ?
C8 C9 H9 119.8 . . ?
C10 C9 H9 119.8 . . ?
C11 C10 C9 121.0(3) . . ?
C11 C10 H10 119.5 . . ?
C9 C10 H10 119.5 . . ?
C10 C11 C12 119.3(2) . . ?
C10 C11 H11 120.3 . . ?
C12 C11 H11 120.3 . . ?
C11 C12 C13 120.3(3) . . ?
C11 C12 H12 119.9 . . ?
C13 C12 H12 119.9 . . ?
C12 C13 C8 121.5(2) . . ?
C12 C13 H13 119.2 . . ?
C8 C13 H13 119.2 . . ?
C19 C14 C15 118.60(16) . . ?
C19 C14 C7 117.39(15) . . ?
C15 C14 C7 124.01(15) . . ?
C16 C15 C14 120.29(17) . . ?
C16 C15 H15 119.9 . . ?
C14 C15 H15 119.9 . . ?
C17 C16 C15 120.39(17) . . ?
C17 C16 H16 119.8 . . ?
C15 C16 H16 119.8 . . ?
C16 C17 C18 119.67(17) . . ?
C16 C17 H17 120.2 . . ?
C18 C17 H17 120.2 . . ?
C17 C18 C19 120.03(17) . . ?
C17 C18 H18 120.0 . . ?
C19 C18 H18 120.0 . . ?
C18 C19 C14 120.98(16) . . ?
C18 C19 H19 119.5 . . ?
C14 C19 H19 119.5 . . ?
C23 C20 C22 107.93(19) . . ?
C23 C20 C21 107.8(2) . . ?
C22 C20 C21 110.08(19) . . ?
C23 C20 C4 112.33(17) . . ?
C22 C20 C4 108.83(15) . . ?
C21 C20 C4 109.82(17) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C6 C24 C25 113.32(14) . . ?
C6 C24 C31 111.55(15) . . ?
C25 C24 C31 112.00(14) . . ?
C6 C24 H24 106.5 . . ?
C25 C24 H24 106.5 . . ?
C31 C24 H24 106.5 . . ?
C26 C25 C30 117.80(19) . . ?
C26 C25 C24 119.14(16) . . ?
C30 C25 C24 123.06(18) . . ?
C25 C26 C27 121.14(19) . . ?
C25 C26 H26 119.4 . . ?
C27 C26 H26 119.4 . . ?
C28 C27 C26 120.7(2) . . ?
C28 C27 H27 119.7 . . ?
C26 C27 H27 119.7 . . ?
C29 C28 C27 118.8(2) . . ?
C29 C28 H28 120.6 . . ?
C27 C28 H28 120.6 . . ?
C28 C29 C30 121.1(2) . . ?
C28 C29 H29 119.5 . . ?
C30 C29 H29 119.5 . . ?
C25 C30 C29 120.6(2) . . ?
C25 C30 H30 119.7 . . ?
C29 C30 H30 119.7 . . ?
C36 C31 C32 119.27(19) . . ?
C36 C31 C24 122.35(17) . . ?
C32 C31 C24 118.38(18) . . ?
C33 C32 C31 119.7(2) . . ?
C33 C32 H32 120.1 . . ?
C31 C32 H32 120.1 . . ?
C34 C33 C32 120.6(2) . . ?
C34 C33 H33 119.7 . . ?
C32 C33 H33 119.7 . . ?
C35 C34 C33 119.8(2) . . ?
C35 C34 H34 120.1 . . ?
C33 C34 H34 120.1 . . ?
C34 C35 C36 119.7(2) . . ?
C34 C35 H35 120.1 . . ?
C36 C35 H35 120.1 . . ?
C31 C36 C35 120.8(2) . . ?
C31 C36 H36 119.6 . . ?
C35 C36 H36 119.6 . . ?
C37 O5 Mg1 116.73(12) . . ?
C37 N1 C39 121.53(19) . . ?
C37 N1 C38 120.89(18) . . ?
C39 N1 C38 117.52(18) . . ?
O5 C37 N1 125.81(19) . . ?
O5 C37 H37 117.1 . . ?
N1 C37 H37 117.1 . . ?
N1 C38 H38A 109.5 . . ?
N1 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
N1 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
N1 C39 H39A 109.5 . . ?
N1 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
N1 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C40 O6 Mg1 132.47(11) . . ?
C40 N2 C42 122.09(16) . . ?
C40 N2 C41 121.17(15) . . ?
C42 N2 C41 116.47(16) . . ?
O6 C40 N2 124.63(16) . . ?
O6 C40 H40 117.7 . . ?
N2 C40 H40 117.7 . . ?
N2 C41 H41A 109.5 . . ?
N2 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
N2 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
N2 C42 H42A 109.5 . . ?
N2 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
N2 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
Mg1 O7 H7O 112.7(15) . . ?
Mg1 O7 H7P 121.4(16) . . ?
H7O O7 H7P 103(2) . . ?
Mg1 O8 H8O 116.3(16) . . ?
Mg1 O8 H8P 112.5(17) . . ?
H8O O8 H8P 114(2) . . ?
H9O O9 H9P 107(2) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C37 H37 O1 0.95 2.57 3.240(2) 127.9 18_545
C37 H37 O8 0.95 2.57 3.050(2) 111.5 .
O7 H7O O9 0.82(2) 2.03(2) 2.8347(17) 168(2) 17
O7 H7P O7 0.85(3) 2.02(3) 2.8340(15) 161(2) 17
O8 H8O O3 0.84(3) 1.94(3) 2.7198(17) 153(2) 18_545
O8 H8O O6 0.84(3) 2.46(2) 3.0217(17) 125.0(19) 18_545
O8 H8P O4 0.83(3) 1.86(3) 2.6495(17) 159(2) .
O9 H9O O9 0.82(3) 2.21(3) 2.968(2) 155(2) 3_665
O9 H9P O4 0.84(3) 1.87(3) 2.7094(17) 176(3) .

_refine_diff_density_max         0.869
_refine_diff_density_min         -0.418
_refine_diff_density_rms         0.051

####################################################################### 
# 
# 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_aj0477
_database_code_depnum_ccdc_archive 'CCDC 1866875'
loop_
_audit_author_name
_audit_author_address
'PANKAJ KALITA'
;Tata Institute of Fundamental Research, Hyderabad
India
;
_audit_update_record             
;
2019-04-29 deposited with the CCDC.	2019-05-16 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT601_aj0477              
;
PROBLEM: Structure Contains Solvent Accessible VOIDS of .        240 Ang**3
RESPONSE: The SQUEEZE/PLATON procedure was used to treat electron density 
to which no specific atom postions could be assigned.
;
_vrf_PLAT420_aj0477              
;
RESPONSE: All water hydrogen atoms were located and refined in
idealised geometries with DFIX for O-H and H H distances. The
respective H positions might constitute only one of several potential atom
positions around the respective pivot oxygen atom.
;
# end Validation Reply Form
_vrf_PLAT220_aj0477              
;
PROBLEM: Non-Solvent  Resd 1  C   Ueq(max)/Ueq(min) Range        4.0 Ratio 
RESPONSE: Four moieties are disordered and uncoordinated solvent is present 
(DMF, water) whereas other moieties are rather rigid. 
;
_vrf_PLAT222_aj0477              
;
PROBLEM: Non-Solv.  Resd 1  H   Uiso(max)/Uiso(min) Range        4.7 Ratio 
RESPONSE: Four moieties are disordered and uncoordinated solvent is present 
(DMF, water) whereas other moieties are rather rigid.
;
_vrf_PLAT244_aj0477              
;
PROBLEM: Low    'Solvent' Ueq as Compared to Neighbors of         N1 Check 
RESPONSE: The nitrogen of DMF is rather central compared to the directly 
bound terminal methyl groups.
;
_vrf_PLAT417_aj0477              
;
PROBLEM: Short Inter D-H..H-D       H12P     ..H20P             2.11 Ang.  
RESPONSE: All hydrogen atoms of the water molecules were refined freely.
Their positions are influenced by hydrogen bonding including elongation 
of bonds towards acceptor atoms.
;
_vrf_PLAT480_aj0477              
;
PROBLEM: Long H...A H-Bond Reported H75C     ..O6               2.63 Ang.  
RESPONSE: The hydrogen bond contacts were determined with ShelxL. 
;
_vrf_PLAT906_aj0477              
;
PROBLEM: Large K Value in the Analysis of Variance ......      3.791 Check 
RESPONSE: The K value is large only for weak reflections with Fc/Fcmax 
lower than 0.009. 
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C144 H164 Mg4 O32 P4, 4(C3 H7 N O), 2(C H Cl3), 8(H2O)'
_chemical_formula_sum            'C158 H210 Cl6 Mg4 N4 O44 P4'
_chemical_formula_weight         3303.11

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.0486 0.0363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   10.49570(10)
_cell_length_b                   20.6949(3)
_cell_length_c                   21.1795(3)
_cell_angle_alpha                87.4830(10)
_cell_angle_beta                 76.5730(10)
_cell_angle_gamma                83.5070(10)
_cell_volume                     4445.16(10)
_cell_formula_units_Z            1
_cell_measurement_temperature    148(2)
_cell_measurement_reflns_used    29539
_cell_measurement_theta_min      2.9610
_cell_measurement_theta_max      28.8630

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.234
_exptl_crystal_F_000             1748
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    0.221
_shelx_estimated_absorpt_T_min   0.951
_shelx_estimated_absorpt_T_max   0.974
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.95672
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.29d (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?

_diffrn_ambient_temperature      148(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            100352
_diffrn_reflns_av_unetI/netI     0.0389
_diffrn_reflns_av_R_equivalents  0.0406
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         2.474
_diffrn_reflns_theta_max         29.114
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.870
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.870
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.870
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             20783
_reflns_number_gt                16087
_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_cell_refinement       'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'

_refine_special_details          
;
The SQUEEZE/PLATON procedure was used to treat electron density to which no 
specific atom postions could be assigned.
;
_platon_squeeze_details          
;
The SQUEEZE/PLATON procedure yielded total void volume and electron 
count of 405Å³ and 105 e, respectively. This falls slightly short 
of equalling two further molecules chloroform per formula (116 e). 
Alternatively one chloroform (58 e) plus one DMF (40 e) or ten water 
molecules (10 e) might be responsible.
The fraction of solvent was treated as a diffuse contribution 
to the overall scattering without specific atom positions.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0544P)²+1.0031P] 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         20783
_refine_ls_number_parameters     1254
_refine_ls_number_restraints     627
_refine_ls_R_factor_all          0.0555
_refine_ls_R_factor_gt           0.0412
_refine_ls_wR_factor_ref         0.1115
_refine_ls_wR_factor_gt          0.1057
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_restrained_S_all      1.089
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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
Mg1 Mg 0.88982(5) 0.66282(2) 0.48885(2) 0.01576(11) Uani 1 1 d . . . . .
Mg2 Mg 0.89278(5) 0.47263(2) 0.35035(2) 0.01609(11) Uani 1 1 d . . . . .
P1 P 0.91690(4) 0.65977(2) 0.63723(2) 0.01367(8) Uani 1 1 d . . . . .
P2 P 0.83415(4) 0.63190(2) 0.34717(2) 0.01386(8) Uani 1 1 d . . . . .
O1 O 0.95778(9) 0.71743(5) 0.67662(4) 0.0145(2) Uani 1 1 d . . . . .
O2 O 1.04669(10) 0.61731(5) 0.61787(5) 0.0170(2) Uani 1 1 d . . . . .
O3 O 0.86728(10) 0.68985(5) 0.58029(5) 0.0174(2) Uani 1 1 d . . . . .
O4 O 0.81175(10) 0.62629(5) 0.68468(5) 0.0182(2) Uani 1 1 d . . . . .
O5 O 0.91014(9) 0.67483(5) 0.28634(5) 0.0150(2) Uani 1 1 d . . . . .
O6 O 0.91649(10) 0.63526(5) 0.39672(5) 0.0170(2) Uani 1 1 d . . . . .
O7 O 0.83908(10) 0.56395(5) 0.32328(5) 0.0180(2) Uani 1 1 d . . . . .
O8 O 0.69455(10) 0.66443(5) 0.36972(5) 0.0179(2) Uani 1 1 d . . . . .
O9 O 0.70413(12) 0.70801(6) 0.48543(6) 0.0227(2) Uani 1 1 d . . . . .
O10 O 0.98901(15) 0.74632(6) 0.45567(6) 0.0279(3) Uani 1 1 d . . . . .
O11 O 1.07681(11) 0.61385(5) 0.48731(6) 0.0196(2) Uani 1 1 d . . . . .
O12 O 0.81730(11) 0.57007(5) 0.52244(6) 0.0193(2) Uani 1 1 d . . . . .
O13 O 1.04670(12) 0.46453(6) 0.26661(5) 0.0233(2) Uani 1 1 d . . . . .
O14 O 1.02103(11) 0.50881(6) 0.39865(6) 0.0228(2) Uani 1 1 d . . . . .
O15 O 0.73673(11) 0.48141(6) 0.43310(5) 0.0215(2) Uani 1 1 d . . . . .
O16 O 0.77545(13) 0.43335(6) 0.29630(6) 0.0259(3) Uani 1 1 d . . . . .
C1 C 0.86579(14) 0.76587(7) 0.70900(7) 0.0154(3) Uani 1 1 d . . . . .
C2 C 0.80414(15) 0.75638(7) 0.77414(7) 0.0176(3) Uani 1 1 d . . . . .
C3 C 0.72009(16) 0.80770(7) 0.80613(7) 0.0235(3) Uani 1 1 d . . . . .
H3 H 0.675179 0.801216 0.849976 0.028 Uiso 1 1 calc R U . . .
C4 C 0.69916(19) 0.86816(8) 0.77648(8) 0.0328(4) Uani 1 1 d . . . . .
C5 C 0.76210(18) 0.87519(8) 0.71142(8) 0.0277(4) Uani 1 1 d . . . . .
H5 H 0.747357 0.915533 0.689709 0.033 Uiso 1 1 calc R U . . .
C6 C 0.84588(15) 0.82515(7) 0.67704(7) 0.0190(3) Uani 1 1 d . . . . .
C7 C 0.83128(14) 0.69311(7) 0.81010(7) 0.0157(3) Uani 1 1 d . . . . .
H7 H 0.865234 0.659236 0.776298 0.019 Uiso 1 1 calc R U . . .
C8 C 0.70399(14) 0.67139(7) 0.85268(7) 0.0167(3) Uani 1 1 d . . . . .
C9 C 0.60786(16) 0.65347(8) 0.82322(8) 0.0254(3) Uani 1 1 d . . . . .
H9 H 0.623009 0.654378 0.777207 0.030 Uiso 1 1 calc R U . . .
C10 C 0.49101(17) 0.63443(9) 0.85993(9) 0.0321(4) Uani 1 1 d . . . . .
H10 H 0.426526 0.622588 0.838945 0.038 Uiso 1 1 calc R U . . .
C11 C 0.46681(16) 0.63242(8) 0.92701(9) 0.0294(4) Uani 1 1 d . . . . .
H11 H 0.386103 0.619469 0.952172 0.035 Uiso 1 1 calc R U . . .
C12 C 0.56136(17) 0.64944(9) 0.95675(8) 0.0290(4) Uani 1 1 d . . . . .
H12 H 0.545960 0.647965 1.002777 0.035 Uiso 1 1 calc R U . . .
C13 C 0.67934(16) 0.66879(8) 0.91998(7) 0.0239(3) Uani 1 1 d . . . . .
H13 H 0.743723 0.680356 0.941182 0.029 Uiso 1 1 calc R U . . .
C14 C 0.93724(14) 0.69457(7) 0.84821(7) 0.0181(3) Uani 1 1 d . . . . .
C15 C 1.01243(16) 0.63673(8) 0.85750(8) 0.0245(3) Uani 1 1 d . . . . .
H15 H 1.001838 0.598420 0.836980 0.029 Uiso 1 1 calc R U . . .
C16 C 1.10281(17) 0.63418(9) 0.89636(9) 0.0335(4) Uani 1 1 d . . . . .
H16 H 1.153266 0.594237 0.902303 0.040 Uiso 1 1 calc R U . . .
C17 C 1.11958(18) 0.68899(10) 0.92618(10) 0.0392(5) Uani 1 1 d . . . . .
H17 H 1.180627 0.687145 0.953201 0.047 Uiso 1 1 calc R U . . .
C18 C 1.04714(19) 0.74673(10) 0.91659(10) 0.0400(5) Uani 1 1 d . . . . .
H18 H 1.059149 0.784930 0.936846 0.048 Uiso 1 1 calc R U . . .
C19 C 0.95680(17) 0.74991(8) 0.87775(8) 0.0284(4) Uani 1 1 d . . . . .
H19 H 0.908059 0.790250 0.871358 0.034 Uiso 1 1 calc R U . . .
C20 C 0.5839(9) 0.9217(3) 0.8100(3) 0.0240(14) Uani 0.470(15) 1 d D U P A 1
C21 C 0.5980(10) 0.9260(4) 0.8796(4) 0.0456(17) Uani 0.470(15) 1 d D U P A 1
H21A H 0.536626 0.961919 0.901183 0.068 Uiso 0.470(15) 1 calc R U P A 1
H21B H 0.688421 0.933878 0.879376 0.068 Uiso 0.470(15) 1 calc R U P A 1
H21C H 0.577998 0.885136 0.902902 0.068 Uiso 0.470(15) 1 calc R U P A 1
C22 C 0.4469(8) 0.9059(4) 0.8108(4) 0.0511(18) Uani 0.470(15) 1 d D U P A 1
H22A H 0.434867 0.906698 0.766235 0.077 Uiso 0.470(15) 1 calc R U P A 1
H22B H 0.382228 0.938207 0.836398 0.077 Uiso 0.470(15) 1 calc R U P A 1
H22C H 0.434623 0.862547 0.830212 0.077 Uiso 0.470(15) 1 calc R U P A 1
C23 C 0.6045(12) 0.9884(3) 0.7783(4) 0.056(2) Uani 0.470(15) 1 d D U P A 1
H23A H 0.585089 0.989439 0.735163 0.084 Uiso 0.470(15) 1 calc R U P A 1
H23B H 0.696082 0.996864 0.774154 0.084 Uiso 0.470(15) 1 calc R U P A 1
H23C H 0.545462 1.021844 0.805204 0.084 Uiso 0.470(15) 1 calc R U P A 1
C20' C 0.6311(9) 0.9249(3) 0.8187(3) 0.0289(13) Uani 0.530(15) 1 d D U P A 2
C21' C 0.6474(9) 0.9214(3) 0.8889(3) 0.0404(15) Uani 0.530(15) 1 d D U P A 2
H21D H 0.739854 0.924237 0.889142 0.061 Uiso 0.530(15) 1 calc R U P A 2
H21E H 0.592228 0.957656 0.913255 0.061 Uiso 0.530(15) 1 calc R U P A 2
H21F H 0.620455 0.880143 0.909226 0.061 Uiso 0.530(15) 1 calc R U P A 2
C22' C 0.4874(9) 0.9204(3) 0.8211(3) 0.0431(16) Uani 0.530(15) 1 d D U P A 2
H22D H 0.433351 0.955445 0.847660 0.065 Uiso 0.530(15) 1 calc R U P A 2
H22E H 0.472756 0.924433 0.776973 0.065 Uiso 0.530(15) 1 calc R U P A 2
H22F H 0.462881 0.878247 0.840163 0.065 Uiso 0.530(15) 1 calc R U P A 2
C23' C 0.6673(9) 0.9905(2) 0.7887(3) 0.0439(16) Uani 0.530(15) 1 d D U P A 2
H23D H 0.760433 0.994073 0.786842 0.066 Uiso 0.530(15) 1 calc R U P A 2
H23E H 0.652148 0.994157 0.744655 0.066 Uiso 0.530(15) 1 calc R U P A 2
H23F H 0.612696 1.025459 0.815209 0.066 Uiso 0.530(15) 1 calc R U P A 2
C24 C 0.92368(15) 0.83531(7) 0.60723(7) 0.0179(3) Uani 1 1 d . . . . .
H24 H 0.938836 0.791839 0.586367 0.021 Uiso 1 1 calc R U . . .
C25 C 1.05913(16) 0.85518(7) 0.60645(7) 0.0200(3) Uani 1 1 d . . . . .
C26 C 1.07793(19) 0.90180(9) 0.64779(9) 0.0321(4) Uani 1 1 d . . . . .
H26 H 1.004326 0.922293 0.677819 0.039 Uiso 1 1 calc R U . . .
C27 C 1.2032(2) 0.91870(10) 0.64560(10) 0.0420(5) Uani 1 1 d . . . . .
H27 H 1.214321 0.950864 0.673952 0.050 Uiso 1 1 calc R U . . .
C28 C 1.31150(19) 0.88938(9) 0.60284(9) 0.0359(4) Uani 1 1 d . . . . .
H28 H 1.397082 0.900879 0.601793 0.043 Uiso 1 1 calc R U . . .
C29 C 1.29415(17) 0.84291(9) 0.56134(9) 0.0327(4) Uani 1 1 d . . . . .
H29 H 1.368237 0.822435 0.531588 0.039 Uiso 1 1 calc R U . . .
C30 C 1.16910(16) 0.82610(8) 0.56300(8) 0.0258(3) Uani 1 1 d . . . . .
H30 H 1.158370 0.794350 0.534127 0.031 Uiso 1 1 calc R U . . .
C31 C 0.84553(15) 0.88021(7) 0.56768(7) 0.0185(3) Uani 1 1 d . . . . .
C32 C 0.87531(16) 0.94259(8) 0.54660(8) 0.0240(3) Uani 1 1 d . . . . .
H32 H 0.947544 0.959556 0.557639 0.029 Uiso 1 1 calc R U . . .
C33 C 0.80044(17) 0.98038(8) 0.50953(9) 0.0309(4) Uani 1 1 d . . . . .
H33 H 0.821997 1.022836 0.495493 0.037 Uiso 1 1 calc R U . . .
C34 C 0.69503(17) 0.95652(9) 0.49305(8) 0.0316(4) Uani 1 1 d . . . . .
H34 H 0.643204 0.982595 0.468325 0.038 Uiso 1 1 calc R U . . .
C35 C 0.66560(17) 0.89405(9) 0.51297(8) 0.0293(4) Uani 1 1 d . . . . .
H35 H 0.594061 0.877046 0.501290 0.035 Uiso 1 1 calc R U . . .
C36 C 0.73984(16) 0.85650(8) 0.54970(8) 0.0245(3) Uani 1 1 d . . . . .
H36 H 0.718683 0.813805 0.562964 0.029 Uiso 1 1 calc R U . . .
C37 C 0.84739(13) 0.70856(7) 0.24209(7) 0.0141(3) Uani 1 1 d . . . . .
C38 C 0.79499(14) 0.77302(7) 0.25445(7) 0.0160(3) Uani 1 1 d . . . . .
C39 C 0.73967(15) 0.80746(7) 0.20777(7) 0.0193(3) Uani 1 1 d . . . . .
H39 H 0.703376 0.851270 0.215993 0.023 Uiso 1 1 calc R U . . .
C40 C 0.73541(15) 0.78025(7) 0.14952(7) 0.0197(3) Uani 1 1 d . . . . .
C41 C 0.79180(14) 0.71634(7) 0.13834(7) 0.0186(3) Uani 1 1 d . . . . .
H41 H 0.791777 0.697069 0.098455 0.022 Uiso 1 1 calc R U . . .
C42 C 0.84825(13) 0.67968(7) 0.18356(7) 0.0146(3) Uani 1 1 d . . . . .
C43 C 0.80416(14) 0.80566(7) 0.31632(7) 0.0180(3) Uani 1 1 d . . . . .
H43 H 0.795320 0.772103 0.352075 0.022 Uiso 1 1 calc R U . B 1
C44 C 0.6868(11) 0.8593(4) 0.3346(7) 0.0226(14) Uani 0.481(7) 1 d D U P C 1
C45 C 0.5678(7) 0.8435(3) 0.3717(4) 0.0269(12) Uani 0.481(7) 1 d D U P C 1
H45 H 0.561330 0.800011 0.387288 0.032 Uiso 0.481(7) 1 calc R U P C 1
C46 C 0.4575(5) 0.8880(4) 0.3873(2) 0.0301(11) Uani 0.481(7) 1 d D U P C 1
H46 H 0.377239 0.875567 0.413421 0.036 Uiso 0.481(7) 1 calc R U P C 1
C47 C 0.4670(6) 0.9518(3) 0.3635(3) 0.0304(11) Uani 0.481(7) 1 d D U P C 1
H47 H 0.392659 0.983388 0.373861 0.036 Uiso 0.481(7) 1 calc R U P C 1
C48 C 0.5850(5) 0.9692(2) 0.3248(3) 0.0312(10) Uani 0.481(7) 1 d D U P C 1
H48 H 0.590871 1.012623 0.308861 0.037 Uiso 0.481(7) 1 calc R U P C 1
C49 C 0.6945(5) 0.9231(3) 0.3093(3) 0.0242(10) Uani 0.481(7) 1 d D U P C 1
H49 H 0.774067 0.934682 0.281766 0.029 Uiso 0.481(7) 1 calc R U P C 1
C44' C 0.6801(10) 0.8500(4) 0.3420(7) 0.0238(13) Uani 0.519(7) 1 d D U P C 2
C45' C 0.5676(6) 0.8208(3) 0.3714(3) 0.0247(10) Uani 0.519(7) 1 d D U P C 2
H45' H 0.573469 0.774941 0.378053 0.030 Uiso 0.519(7) 1 calc R U P C 2
C46' C 0.4474(5) 0.8575(3) 0.3910(2) 0.0322(10) Uani 0.519(7) 1 d D U P C 2
H46' H 0.370228 0.837097 0.409277 0.039 Uiso 0.519(7) 1 calc R U P C 2
C47' C 0.4409(5) 0.9244(4) 0.3835(3) 0.0345(11) Uani 0.519(7) 1 d D U P C 2
H47' H 0.358707 0.949876 0.397532 0.041 Uiso 0.519(7) 1 calc R U P C 2
C48' C 0.5511(6) 0.9546(2) 0.3563(3) 0.0391(12) Uani 0.519(7) 1 d D U P C 2
H48' H 0.544864 1.000652 0.351374 0.047 Uiso 0.519(7) 1 calc R U P C 2
C49' C 0.6733(5) 0.9171(3) 0.3358(3) 0.0281(11) Uani 0.519(7) 1 d D U P C 2
H49' H 0.750535 0.937679 0.317909 0.034 Uiso 0.519(7) 1 calc R U P C 2
C50 C 0.93591(15) 0.83323(7) 0.31000(8) 0.0205(3) Uani 1 1 d . . . . .
C51 C 0.95468(17) 0.87017(8) 0.36016(8) 0.0265(3) Uani 1 1 d . . . . .
H51 H 0.883550 0.880533 0.396314 0.032 Uiso 1 1 calc R U . . .
C52 C 1.07615(19) 0.89185(9) 0.35768(10) 0.0355(4) Uani 1 1 d . . . . .
H52 H 1.087401 0.917076 0.392020 0.043 Uiso 1 1 calc R U . . .
C53 C 1.18055(19) 0.87703(10) 0.30574(11) 0.0413(5) Uani 1 1 d . . . . .
H53 H 1.263660 0.891839 0.304225 0.050 Uiso 1 1 calc R U . . .
C54 C 1.1636(2) 0.84072(12) 0.25623(11) 0.0484(5) Uani 1 1 d . . . . .
H54 H 1.235406 0.830148 0.220454 0.058 Uiso 1 1 calc R U . . .
C55 C 1.04184(17) 0.81931(10) 0.25809(9) 0.0353(4) Uani 1 1 d . . . . .
H55 H 1.031208 0.794726 0.223169 0.042 Uiso 1 1 calc R U . . .
C56 C 0.66681(18) 0.81948(8) 0.10150(8) 0.0293(4) Uani 1 1 d D U . . .
C57 C 0.7158(3) 0.88683(12) 0.08864(14) 0.0492(7) Uani 0.829(3) 1 d D U P D 1
H57A H 0.809749 0.882091 0.067302 0.074 Uiso 0.829(3) 1 calc R U P D 1
H57B H 0.702885 0.909089 0.129909 0.074 Uiso 0.829(3) 1 calc R U P D 1
H57C H 0.666289 0.912421 0.060494 0.074 Uiso 0.829(3) 1 calc R U P D 1
C58 C 0.5171(2) 0.83111(13) 0.13429(12) 0.0417(6) Uani 0.829(3) 1 d D U P D 1
H58A H 0.471916 0.859702 0.106370 0.063 Uiso 0.829(3) 1 calc R U P D 1
H58B H 0.505574 0.851543 0.176400 0.063 Uiso 0.829(3) 1 calc R U P D 1
H58C H 0.479598 0.789381 0.140711 0.063 Uiso 0.829(3) 1 calc R U P D 1
C59 C 0.6807(3) 0.78552(13) 0.03902(11) 0.0458(7) Uani 0.829(3) 1 d D U P D 1
H59A H 0.774389 0.775903 0.018403 0.069 Uiso 0.829(3) 1 calc R U P D 1
H59B H 0.637321 0.813554 0.010028 0.069 Uiso 0.829(3) 1 calc R U P D 1
H59C H 0.639661 0.744830 0.047686 0.069 Uiso 0.829(3) 1 calc R U P D 1
C59' C 0.7691(13) 0.8148(7) 0.0340(5) 0.046(2) Uani 0.171(3) 1 d D U P D 2
H59D H 0.801520 0.769147 0.024816 0.069 Uiso 0.171(3) 1 calc R U P D 2
H59E H 0.726174 0.833246 -0.000190 0.069 Uiso 0.171(3) 1 calc R U P D 2
H59F H 0.843136 0.839228 0.035360 0.069 Uiso 0.171(3) 1 calc R U P D 2
C57' C 0.6120(14) 0.8861(5) 0.1199(6) 0.047(2) Uani 0.171(3) 1 d D U P D 2
H57D H 0.570688 0.906625 0.085995 0.071 Uiso 0.171(3) 1 calc R U P D 2
H57E H 0.545860 0.885222 0.161022 0.071 Uiso 0.171(3) 1 calc R U P D 2
H57F H 0.682737 0.911127 0.125089 0.071 Uiso 0.171(3) 1 calc R U P D 2
C58' C 0.5567(12) 0.7785(6) 0.0918(6) 0.046(2) Uani 0.171(3) 1 d D U P D 2
H58D H 0.595474 0.734181 0.079526 0.070 Uiso 0.171(3) 1 calc R U P D 2
H58E H 0.489370 0.776923 0.132383 0.070 Uiso 0.171(3) 1 calc R U P D 2
H58F H 0.516399 0.798593 0.057393 0.070 Uiso 0.171(3) 1 calc R U P D 2
C60 C 0.91483(14) 0.61068(7) 0.16910(7) 0.0155(3) Uani 1 1 d . . . . .
H60 H 0.900927 0.586374 0.211591 0.019 Uiso 1 1 calc R U . . .
C61 C 0.84770(14) 0.57606(7) 0.12613(7) 0.0172(3) Uani 1 1 d . . . . .
C62 C 0.73269(15) 0.54862(7) 0.15482(8) 0.0223(3) Uani 1 1 d . . . . .
H62 H 0.701866 0.549087 0.200687 0.027 Uiso 1 1 calc R U . . .
C63 C 0.66232(16) 0.52050(8) 0.11718(9) 0.0290(4) Uani 1 1 d . . . . .
H63 H 0.583488 0.502203 0.137305 0.035 Uiso 1 1 calc R U . . .
C64 C 0.70708(18) 0.51915(8) 0.05032(9) 0.0306(4) Uani 1 1 d . . . . .
H64 H 0.658638 0.500309 0.024494 0.037 Uiso 1 1 calc R U . . .
C65 C 0.82229(17) 0.54527(8) 0.02131(8) 0.0281(4) Uani 1 1 d . . . . .
H65 H 0.853603 0.543869 -0.024504 0.034 Uiso 1 1 calc R U . . .
C66 C 0.89282(16) 0.57366(8) 0.05884(7) 0.0226(3) Uani 1 1 d . . . . .
H66 H 0.972085 0.591479 0.038524 0.027 Uiso 1 1 calc R U . . .
C67 C 1.06356(14) 0.60846(7) 0.14324(7) 0.0169(3) Uani 1 1 d . . . . .
C68 C 1.12843(16) 0.66386(8) 0.12728(8) 0.0242(3) Uani 1 1 d . . . . .
H68 H 1.078976 0.705425 0.129615 0.029 Uiso 1 1 calc R U . . .
C69 C 1.26611(17) 0.65906(9) 0.10777(9) 0.0323(4) Uani 1 1 d . . . . .
H69 H 1.309647 0.697227 0.096926 0.039 Uiso 1 1 calc R U . . .
C70 C 1.33887(16) 0.59842(10) 0.10430(8) 0.0334(4) Uani 1 1 d . . . . .
H70 H 1.432354 0.595082 0.092238 0.040 Uiso 1 1 calc R U . . .
C71 C 1.27488(16) 0.54300(9) 0.11844(8) 0.0288(4) Uani 1 1 d . . . . .
H71 H 1.324214 0.501383 0.115389 0.035 Uiso 1 1 calc R U . . .
C72 C 1.13889(15) 0.54816(8) 0.13706(7) 0.0218(3) Uani 1 1 d . . . . .
H72 H 1.095777 0.509689 0.145839 0.026 Uiso 1 1 calc R U . . .
C73 C 0.35014(18) 0.69234(9) 0.36208(9) 0.0348(4) Uani 1 1 d . . . . .
H73 H 0.431779 0.705968 0.365354 0.042 Uiso 1 1 calc R U . . .
C74 C 0.4597(2) 0.66546(13) 0.25194(10) 0.0511(6) Uani 1 1 d . . . . .
H74A H 0.534393 0.680238 0.265702 0.077 Uiso 1 1 calc R U . . .
H74B H 0.441217 0.692640 0.215387 0.077 Uiso 1 1 calc R U . . .
H74C H 0.481376 0.620065 0.238494 0.077 Uiso 1 1 calc R U . . .
C75 C 0.2250(2) 0.64771(17) 0.29578(12) 0.0677(8) Uani 1 1 d . . . . .
H75A H 0.237021 0.600180 0.293035 0.102 Uiso 1 1 calc R U . . .
H75B H 0.205979 0.666685 0.255329 0.102 Uiso 1 1 calc R U . . .
H75C H 0.151399 0.660807 0.332235 0.102 Uiso 1 1 calc R U . . .
C76 C 0.36008(18) 0.70603(9) 0.63905(9) 0.0309(4) Uani 1 1 d . . . . .
H76 H 0.278451 0.692016 0.636285 0.037 Uiso 1 1 calc R U . . .
C77 C 0.2415(2) 0.75309(12) 0.73983(11) 0.0565(6) Uani 1 1 d . . . . .
H77A H 0.170165 0.732690 0.728494 0.085 Uiso 1 1 calc R U . . .
H77B H 0.218584 0.800305 0.741974 0.085 Uiso 1 1 calc R U . . .
H77C H 0.254229 0.736173 0.782128 0.085 Uiso 1 1 calc R U . . .
C78 C 0.4819(2) 0.76357(12) 0.69757(12) 0.0525(6) Uani 1 1 d . . . . .
H78A H 0.558063 0.741271 0.667637 0.079 Uiso 1 1 calc R U . . .
H78B H 0.491845 0.756158 0.742276 0.079 Uiso 1 1 calc R U . . .
H78C H 0.476528 0.810336 0.687488 0.079 Uiso 1 1 calc R U . . .
H9P H 0.636(2) 0.7058(10) 0.5168(11) 0.040(6) Uiso 1 1 d . . . . .
H9Q H 0.688(3) 0.6985(13) 0.4498(14) 0.064(8) Uiso 1 1 d . . . . .
H10O H 0.955(3) 0.7755(15) 0.4398(15) 0.074(10) Uiso 1 1 d . . . . .
H10P H 1.069(4) 0.7401(16) 0.4324(16) 0.089(11) Uiso 1 1 d . . . . .
H11O H 1.142(3) 0.6319(13) 0.4628(14) 0.068(8) Uiso 1 1 d . . . . .
H11P H 1.090(2) 0.6123(11) 0.5255(12) 0.044(6) Uiso 1 1 d . . . . .
H12O H 0.798(2) 0.5478(12) 0.4981(12) 0.051(7) Uiso 1 1 d . . . . .
H12P H 0.746(2) 0.5745(10) 0.5545(11) 0.041(6) Uiso 1 1 d . . . . .
H13O H 1.120(3) 0.4362(14) 0.2771(13) 0.070(8) Uiso 1 1 d . . . . .
H13P H 1.082(3) 0.4998(14) 0.2560(12) 0.061(8) Uiso 1 1 d . . . . .
H14O H 1.057(2) 0.4873(11) 0.4257(11) 0.043(6) Uiso 1 1 d . . . . .
H14P H 1.014(2) 0.5474(13) 0.4050(11) 0.049(7) Uiso 1 1 d . . . . .
H15O H 0.711(2) 0.4430(11) 0.4504(10) 0.037(5) Uiso 1 1 d . . . . .
H15P H 0.666(3) 0.5056(14) 0.4273(13) 0.068(8) Uiso 1 1 d . . . . .
H16O H 0.687(3) 0.4564(14) 0.2997(14) 0.078(9) Uiso 1 1 d . . . . .
H16P H 0.820(3) 0.4279(13) 0.2589(14) 0.067(8) Uiso 1 1 d . . . . .
O17 O 0.53623(12) 0.49665(7) 0.29969(6) 0.0336(3) Uani 1 1 d . . . . .
H17O H 0.528(3) 0.5255(16) 0.3363(16) 0.087(10) Uiso 1 1 d . . . . .
H17P H 0.478(3) 0.4678(14) 0.3191(14) 0.073(8) Uiso 1 1 d . . . . .
O18 O 0.54397(12) 0.56793(6) 0.40661(6) 0.0274(3) Uani 1 1 d . . . . .
H18O H 0.587(2) 0.5991(12) 0.3916(11) 0.045(6) Uiso 1 1 d . . . . .
H18P H 0.484(3) 0.5826(12) 0.4418(13) 0.056(7) Uiso 1 1 d . . . . .
O19 O 0.36424(12) 0.63038(6) 0.50805(6) 0.0283(3) Uani 1 1 d . . . . .
H19O H 0.329(2) 0.6632(13) 0.4846(13) 0.059(7) Uiso 1 1 d . . . . .
H19P H 0.396(2) 0.6522(11) 0.5384(11) 0.044(6) Uiso 1 1 d . . . . .
O20 O 0.62867(12) 0.59015(6) 0.63285(6) 0.0257(2) Uani 1 1 d . . . . .
H20O H 0.582(2) 0.6231(12) 0.6230(11) 0.045(7) Uiso 1 1 d . . . . .
H20P H 0.685(2) 0.6042(11) 0.6517(11) 0.048(6) Uiso 1 1 d . . . . .
N1 N 0.34424(14) 0.67057(8) 0.30577(7) 0.0355(4) Uani 1 1 d . . . . .
O21 O 0.25847(12) 0.69689(6) 0.41201(6) 0.0355(3) Uani 1 1 d . . . . .
N2 N 0.36271(16) 0.73837(8) 0.69062(7) 0.0362(4) Uani 1 1 d . . . . .
O22 O 0.45757(12) 0.69240(6) 0.59335(6) 0.0325(3) Uani 1 1 d . . . . .
C79 C 0.2424(9) 0.8646(4) 0.0012(4) 0.039(2) Uani 0.645(18) 1 d D . P E 1
H79 H 0.202286 0.878588 -0.036314 0.047 Uiso 0.645(18) 1 calc R U P E 1
Cl1 Cl 0.3575(6) 0.79834(13) -0.0259(2) 0.0471(7) Uani 0.645(18) 1 d D . P E 1
Cl2 Cl 0.3173(3) 0.93089(9) 0.01735(10) 0.0476(8) Uani 0.645(18) 1 d D . P E 1
Cl3 Cl 0.1124(3) 0.84208(18) 0.0634(2) 0.0636(6) Uani 0.645(18) 1 d D . P E 1
C79' C 0.2233(18) 0.8646(6) 0.0056(8) 0.048(5) Uani 0.355(18) 1 d D . P E 2
H79' H 0.160408 0.876409 -0.023047 0.058 Uiso 0.355(18) 1 calc R U P E 2
Cl1' Cl 0.3381(12) 0.7996(4) -0.0249(5) 0.073(2) Uani 0.355(18) 1 d D . P E 2
Cl2' Cl 0.2956(9) 0.9320(3) 0.0213(4) 0.120(4) Uani 0.355(18) 1 d D . P E 2
Cl3' Cl 0.1413(12) 0.8425(3) 0.0838(7) 0.086(3) Uani 0.355(18) 1 d D . P E 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
Mg1 O3 1.9930(10) . ?
Mg1 O6 2.0048(10) . ?
Mg1 O9 2.0799(12) . ?
Mg1 O11 2.0983(12) . ?
Mg1 O10 2.1270(13) . ?
Mg1 O12 2.1744(12) . ?
Mg2 O7 2.0078(11) . ?
Mg2 O2 2.0354(11) 2_766 ?
Mg2 O14 2.0866(12) . ?
Mg2 O15 2.1012(12) . ?
Mg2 O13 2.1017(12) . ?
Mg2 O16 2.1095(12) . ?
P1 O3 1.5052(10) . ?
P1 O2 1.5157(11) . ?
P1 O4 1.5181(10) . ?
P1 O1 1.6351(10) . ?
P2 O7 1.5066(10) . ?
P2 O6 1.5147(10) . ?
P2 O8 1.5192(11) . ?
P2 O5 1.6333(10) . ?
O1 C1 1.3934(17) . ?
O5 C37 1.3873(17) . ?
O9 H9P 0.86(2) . ?
O9 H9Q 0.85(3) . ?
O10 H10O 0.77(3) . ?
O10 H10P 0.87(4) . ?
O11 H11O 0.87(3) . ?
O11 H11P 0.85(2) . ?
O12 H12O 0.78(3) . ?
O12 H12P 0.88(2) . ?
O13 H13O 0.97(3) . ?
O13 H13P 0.86(3) . ?
O14 H14O 0.84(3) . ?
O14 H14P 0.81(3) . ?
O15 H15O 0.90(2) . ?
O15 H15P 0.88(3) . ?
O16 H16O 0.98(3) . ?
O16 H16P 0.83(3) . ?
C1 C6 1.393(2) . ?
C1 C2 1.397(2) . ?
C2 C3 1.392(2) . ?
C2 C7 1.518(2) . ?
C3 C4 1.393(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.392(2) . ?
C4 C20' 1.515(6) . ?
C4 C20 1.601(7) . ?
C5 C6 1.392(2) . ?
C5 H5 0.9500 . ?
C6 C24 1.532(2) . ?
C7 C14 1.522(2) . ?
C7 C8 1.530(2) . ?
C7 H7 1.0000 . ?
C8 C13 1.388(2) . ?
C8 C9 1.393(2) . ?
C9 C10 1.380(2) . ?
C9 H9 0.9500 . ?
C10 C11 1.383(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.377(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.392(2) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 C19 1.386(2) . ?
C14 C15 1.390(2) . ?
C15 C16 1.388(2) . ?
C15 H15 0.9500 . ?
C16 C17 1.370(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.375(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.387(2) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 C22 1.506(7) . ?
C20 C21 1.521(8) . ?
C20 C23 1.524(8) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C20' C22' 1.511(7) . ?
C20' C23' 1.523(7) . ?
C20' C21' 1.533(7) . ?
C21' H21D 0.9800 . ?
C21' H21E 0.9800 . ?
C21' H21F 0.9800 . ?
C22' H22D 0.9800 . ?
C22' H22E 0.9800 . ?
C22' H22F 0.9800 . ?
C23' H23D 0.9800 . ?
C23' H23E 0.9800 . ?
C23' H23F 0.9800 . ?
C24 C25 1.520(2) . ?
C24 C31 1.522(2) . ?
C24 H24 1.0000 . ?
C25 C26 1.391(2) . ?
C25 C30 1.393(2) . ?
C26 C27 1.388(3) . ?
C26 H26 0.9500 . ?
C27 C28 1.376(3) . ?
C27 H27 0.9500 . ?
C28 C29 1.385(3) . ?
C28 H28 0.9500 . ?
C29 C30 1.388(2) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C32 1.392(2) . ?
C31 C36 1.397(2) . ?
C32 C33 1.393(2) . ?
C32 H32 0.9500 . ?
C33 C34 1.381(3) . ?
C33 H33 0.9500 . ?
C34 C35 1.388(3) . ?
C34 H34 0.9500 . ?
C35 C36 1.381(2) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 C38 1.396(2) . ?
C37 C42 1.3973(19) . ?
C38 C39 1.391(2) . ?
C38 C43 1.5278(19) . ?
C39 C40 1.390(2) . ?
C39 H39 0.9500 . ?
C40 C41 1.393(2) . ?
C40 C56 1.532(2) . ?
C41 C42 1.394(2) . ?
C41 H41 0.9500 . ?
C42 C60 1.528(2) . ?
C43 C44' 1.509(9) . ?
C43 C50 1.530(2) . ?
C43 C44 1.552(10) . ?
C43 H43 1.0000 . ?
C44 C45 1.378(9) . ?
C44 C49 1.405(9) . ?
C45 C46 1.379(8) . ?
C45 H45 0.9500 . ?
C46 C47 1.398(7) . ?
C46 H46 0.9500 . ?
C47 C48 1.393(7) . ?
C47 H47 0.9500 . ?
C48 C49 1.394(6) . ?
C48 H48 0.9500 . ?
C49 H49 0.9500 . ?
C44' C49' 1.385(8) . ?
C44' C45' 1.390(9) . ?
C45' C46' 1.382(7) . ?
C45' H45' 0.9500 . ?
C46' C47' 1.381(7) . ?
C46' H46' 0.9500 . ?
C47' C48' 1.372(7) . ?
C47' H47' 0.9500 . ?
C48' C49' 1.409(6) . ?
C48' H48' 0.9500 . ?
C49' H49' 0.9500 . ?
C50 C55 1.384(2) . ?
C50 C51 1.398(2) . ?
C51 C52 1.388(2) . ?
C51 H51 0.9500 . ?
C52 C53 1.378(3) . ?
C52 H52 0.9500 . ?
C53 C54 1.372(3) . ?
C53 H53 0.9500 . ?
C54 C55 1.390(3) . ?
C54 H54 0.9500 . ?
C55 H55 0.9500 . ?
C56 C57' 1.466(10) . ?
C56 C59 1.495(3) . ?
C56 C57 1.532(3) . ?
C56 C58 1.560(3) . ?
C56 C58' 1.564(10) . ?
C56 C59' 1.575(10) . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C59' H59D 0.9800 . ?
C59' H59E 0.9800 . ?
C59' H59F 0.9800 . ?
C57' H57D 0.9800 . ?
C57' H57E 0.9800 . ?
C57' H57F 0.9800 . ?
C58' H58D 0.9800 . ?
C58' H58E 0.9800 . ?
C58' H58F 0.9800 . ?
C60 C61 1.5189(19) . ?
C60 C67 1.526(2) . ?
C60 H60 1.0000 . ?
C61 C62 1.390(2) . ?
C61 C66 1.395(2) . ?
C62 C63 1.390(2) . ?
C62 H62 0.9500 . ?
C63 C64 1.385(3) . ?
C63 H63 0.9500 . ?
C64 C65 1.380(3) . ?
C64 H64 0.9500 . ?
C65 C66 1.392(2) . ?
C65 H65 0.9500 . ?
C66 H66 0.9500 . ?
C67 C68 1.389(2) . ?
C67 C72 1.394(2) . ?
C68 C69 1.401(2) . ?
C68 H68 0.9500 . ?
C69 C70 1.389(3) . ?
C69 H69 0.9500 . ?
C70 C71 1.381(3) . ?
C70 H70 0.9500 . ?
C71 C72 1.383(2) . ?
C71 H71 0.9500 . ?
C72 H72 0.9500 . ?
C73 O21 1.252(2) . ?
C73 N1 1.310(2) . ?
C73 H73 0.9500 . ?
C74 N1 1.456(2) . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 N1 1.449(3) . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C76 O22 1.250(2) . ?
C76 N2 1.313(2) . ?
C76 H76 0.9500 . ?
C77 N2 1.457(3) . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C78 N2 1.449(3) . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
O17 H17O 0.98(3) . ?
O17 H17P 0.92(3) . ?
O18 H18O 0.84(3) . ?
O18 H18P 0.89(3) . ?
O19 H19O 0.92(3) . ?
O19 H19P 0.94(2) . ?
O20 H20O 0.84(3) . ?
O20 H20P 0.87(3) . ?
C79 Cl2 1.739(7) . ?
C79 Cl1 1.745(8) . ?
C79 Cl3 1.753(7) . ?
C79 H79 1.0000 . ?
C79' Cl2' 1.739(13) . ?
C79' Cl1' 1.740(13) . ?
C79' Cl3' 1.746(14) . ?
C79' H79' 1.0000 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Mg1 O6 178.83(5) . . ?
O3 Mg1 O9 91.37(5) . . ?
O6 Mg1 O9 89.75(5) . . ?
O3 Mg1 O11 92.00(5) . . ?
O6 Mg1 O11 86.89(5) . . ?
O9 Mg1 O11 176.44(5) . . ?
O3 Mg1 O10 89.79(5) . . ?
O6 Mg1 O10 89.78(5) . . ?
O9 Mg1 O10 94.75(6) . . ?
O11 Mg1 O10 86.41(6) . . ?
O3 Mg1 O12 90.53(5) . . ?
O6 Mg1 O12 89.74(5) . . ?
O9 Mg1 O12 93.73(5) . . ?
O11 Mg1 O12 85.10(5) . . ?
O10 Mg1 O12 171.50(6) . . ?
O7 Mg2 O2 176.07(5) . 2_766 ?
O7 Mg2 O14 89.15(5) . . ?
O2 Mg2 O14 87.02(5) 2_766 . ?
O7 Mg2 O15 89.60(5) . . ?
O2 Mg2 O15 89.68(5) 2_766 . ?
O14 Mg2 O15 92.12(5) . . ?
O7 Mg2 O13 89.74(5) . . ?
O2 Mg2 O13 91.03(5) 2_766 . ?
O14 Mg2 O13 88.57(5) . . ?
O15 Mg2 O13 179.04(5) . . ?
O7 Mg2 O16 92.14(5) . . ?
O2 Mg2 O16 91.75(5) 2_766 . ?
O14 Mg2 O16 175.76(6) . . ?
O15 Mg2 O16 91.93(5) . . ?
O13 Mg2 O16 87.40(5) . . ?
O3 P1 O2 113.53(6) . . ?
O3 P1 O4 111.93(6) . . ?
O2 P1 O4 113.22(6) . . ?
O3 P1 O1 108.68(5) . . ?
O2 P1 O1 101.54(5) . . ?
O4 P1 O1 107.12(5) . . ?
O7 P2 O6 112.58(6) . . ?
O7 P2 O8 112.99(6) . . ?
O6 P2 O8 112.83(6) . . ?
O7 P2 O5 107.19(5) . . ?
O6 P2 O5 102.49(5) . . ?
O8 P2 O5 107.96(5) . . ?
C1 O1 P1 122.57(9) . . ?
P1 O2 Mg2 131.27(6) . 2_766 ?
P1 O3 Mg1 133.32(6) . . ?
C37 O5 P2 123.37(8) . . ?
P2 O6 Mg1 137.94(6) . . ?
P2 O7 Mg2 137.86(6) . . ?
Mg1 O9 H9P 123.1(15) . . ?
Mg1 O9 H9Q 108.0(18) . . ?
H9P O9 H9Q 111(2) . . ?
Mg1 O10 H10O 121(2) . . ?
Mg1 O10 H10P 118(2) . . ?
H10O O10 H10P 106(3) . . ?
Mg1 O11 H11O 114.9(18) . . ?
Mg1 O11 H11P 109.5(15) . . ?
H11O O11 H11P 106(2) . . ?
Mg1 O12 H12O 119.7(18) . . ?
Mg1 O12 H12P 112.3(14) . . ?
H12O O12 H12P 104(2) . . ?
Mg2 O13 H13O 108.1(16) . . ?
Mg2 O13 H13P 113.3(17) . . ?
H13O O13 H13P 101(2) . . ?
Mg2 O14 H14O 124.4(15) . . ?
Mg2 O14 H14P 118.7(17) . . ?
H14O O14 H14P 112(2) . . ?
Mg2 O15 H15O 114.1(13) . . ?
Mg2 O15 H15P 114.6(18) . . ?
H15O O15 H15P 107(2) . . ?
Mg2 O16 H16O 115.3(16) . . ?
Mg2 O16 H16P 107.6(19) . . ?
H16O O16 H16P 115(3) . . ?
O1 C1 C6 118.80(12) . . ?
O1 C1 C2 119.71(12) . . ?
C6 C1 C2 121.25(13) . . ?
C3 C2 C1 118.00(13) . . ?
C3 C2 C7 120.59(13) . . ?
C1 C2 C7 121.38(13) . . ?
C2 C3 C4 122.69(14) . . ?
C2 C3 H3 118.7 . . ?
C4 C3 H3 118.7 . . ?
C5 C4 C3 117.20(15) . . ?
C5 C4 C20' 123.3(2) . . ?
C3 C4 C20' 118.6(3) . . ?
C5 C4 C20 120.2(3) . . ?
C3 C4 C20 121.2(3) . . ?
C4 C5 C6 122.29(15) . . ?
C4 C5 H5 118.9 . . ?
C6 C5 H5 118.9 . . ?
C5 C6 C1 118.52(13) . . ?
C5 C6 C24 121.75(13) . . ?
C1 C6 C24 119.58(13) . . ?
C2 C7 C14 113.82(12) . . ?
C2 C7 C8 111.06(12) . . ?
C14 C7 C8 111.81(11) . . ?
C2 C7 H7 106.5 . . ?
C14 C7 H7 106.5 . . ?
C8 C7 H7 106.5 . . ?
C13 C8 C9 118.05(14) . . ?
C13 C8 C7 122.78(13) . . ?
C9 C8 C7 119.17(13) . . ?
C10 C9 C8 120.94(15) . . ?
C10 C9 H9 119.5 . . ?
C8 C9 H9 119.5 . . ?
C9 C10 C11 120.65(16) . . ?
C9 C10 H10 119.7 . . ?
C11 C10 H10 119.7 . . ?
C12 C11 C10 119.04(15) . . ?
C12 C11 H11 120.5 . . ?
C10 C11 H11 120.5 . . ?
C11 C12 C13 120.56(16) . . ?
C11 C12 H12 119.7 . . ?
C13 C12 H12 119.7 . . ?
C8 C13 C12 120.75(15) . . ?
C8 C13 H13 119.6 . . ?
C12 C13 H13 119.6 . . ?
C19 C14 C15 118.19(14) . . ?
C19 C14 C7 123.17(14) . . ?
C15 C14 C7 118.50(13) . . ?
C16 C15 C14 120.90(16) . . ?
C16 C15 H15 119.5 . . ?
C14 C15 H15 119.5 . . ?
C17 C16 C15 120.32(17) . . ?
C17 C16 H16 119.8 . . ?
C15 C16 H16 119.8 . . ?
C16 C17 C18 119.33(17) . . ?
C16 C17 H17 120.3 . . ?
C18 C17 H17 120.3 . . ?
C17 C18 C19 120.88(17) . . ?
C17 C18 H18 119.6 . . ?
C19 C18 H18 119.6 . . ?
C14 C19 C18 120.36(17) . . ?
C14 C19 H19 119.8 . . ?
C18 C19 H19 119.8 . . ?
C22 C20 C21 109.1(5) . . ?
C22 C20 C23 109.6(5) . . ?
C21 C20 C23 106.8(6) . . ?
C22 C20 C4 114.6(5) . . ?
C21 C20 C4 105.7(5) . . ?
C23 C20 C4 110.7(4) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22' C20' C4 102.5(4) . . ?
C22' C20' C23' 108.6(4) . . ?
C4 C20' C23' 112.9(4) . . ?
C22' C20' C21' 107.3(4) . . ?
C4 C20' C21' 115.9(4) . . ?
C23' C20' C21' 109.0(5) . . ?
C20' C21' H21D 109.5 . . ?
C20' C21' H21E 109.5 . . ?
H21D C21' H21E 109.5 . . ?
C20' C21' H21F 109.5 . . ?
H21D C21' H21F 109.5 . . ?
H21E C21' H21F 109.5 . . ?
C20' C22' H22D 109.5 . . ?
C20' C22' H22E 109.5 . . ?
H22D C22' H22E 109.5 . . ?
C20' C22' H22F 109.5 . . ?
H22D C22' H22F 109.5 . . ?
H22E C22' H22F 109.5 . . ?
C20' C23' H23D 109.5 . . ?
C20' C23' H23E 109.5 . . ?
H23D C23' H23E 109.5 . . ?
C20' C23' H23F 109.5 . . ?
H23D C23' H23F 109.5 . . ?
H23E C23' H23F 109.5 . . ?
C25 C24 C31 114.19(12) . . ?
C25 C24 C6 110.76(12) . . ?
C31 C24 C6 112.31(12) . . ?
C25 C24 H24 106.3 . . ?
C31 C24 H24 106.3 . . ?
C6 C24 H24 106.3 . . ?
C26 C25 C30 118.22(15) . . ?
C26 C25 C24 122.31(14) . . ?
C30 C25 C24 119.47(14) . . ?
C27 C26 C25 120.64(17) . . ?
C27 C26 H26 119.7 . . ?
C25 C26 H26 119.7 . . ?
C28 C27 C26 120.77(17) . . ?
C28 C27 H27 119.6 . . ?
C26 C27 H27 119.6 . . ?
C27 C28 C29 119.17(17) . . ?
C27 C28 H28 120.4 . . ?
C29 C28 H28 120.4 . . ?
C28 C29 C30 120.33(17) . . ?
C28 C29 H29 119.8 . . ?
C30 C29 H29 119.8 . . ?
C29 C30 C25 120.86(16) . . ?
C29 C30 H30 119.6 . . ?
C25 C30 H30 119.6 . . ?
C32 C31 C36 118.02(14) . . ?
C32 C31 C24 124.12(14) . . ?
C36 C31 C24 117.83(13) . . ?
C31 C32 C33 120.77(15) . . ?
C31 C32 H32 119.6 . . ?
C33 C32 H32 119.6 . . ?
C34 C33 C32 120.42(15) . . ?
C34 C33 H33 119.8 . . ?
C32 C33 H33 119.8 . . ?
C33 C34 C35 119.33(16) . . ?
C33 C34 H34 120.3 . . ?
C35 C34 H34 120.3 . . ?
C36 C35 C34 120.30(16) . . ?
C36 C35 H35 119.8 . . ?
C34 C35 H35 119.8 . . ?
C35 C36 C31 121.14(15) . . ?
C35 C36 H36 119.4 . . ?
C31 C36 H36 119.4 . . ?
O5 C37 C38 118.97(12) . . ?
O5 C37 C42 119.62(12) . . ?
C38 C37 C42 121.14(13) . . ?
C39 C38 C37 118.32(13) . . ?
C39 C38 C43 120.99(13) . . ?
C37 C38 C43 120.63(13) . . ?
C40 C39 C38 122.54(14) . . ?
C40 C39 H39 118.7 . . ?
C38 C39 H39 118.7 . . ?
C39 C40 C41 117.35(13) . . ?
C39 C40 C56 120.13(14) . . ?
C41 C40 C56 122.49(13) . . ?
C40 C41 C42 122.36(13) . . ?
C40 C41 H41 118.8 . . ?
C42 C41 H41 118.8 . . ?
C41 C42 C37 118.25(13) . . ?
C41 C42 C60 121.48(12) . . ?
C37 C42 C60 120.22(12) . . ?
C44' C43 C38 110.4(6) . . ?
C44' C43 C50 117.5(5) . . ?
C38 C43 C50 112.68(12) . . ?
C38 C43 C44 108.9(6) . . ?
C50 C43 C44 111.3(4) . . ?
C38 C43 H43 107.9 . . ?
C50 C43 H43 107.9 . . ?
C44 C43 H43 107.9 . . ?
C45 C44 C49 118.3(7) . . ?
C45 C44 C43 119.9(6) . . ?
C49 C44 C43 121.5(6) . . ?
C44 C45 C46 123.1(6) . . ?
C44 C45 H45 118.5 . . ?
C46 C45 H45 118.5 . . ?
C45 C46 C47 118.2(5) . . ?
C45 C46 H46 120.9 . . ?
C47 C46 H46 120.9 . . ?
C48 C47 C46 120.3(4) . . ?
C48 C47 H47 119.9 . . ?
C46 C47 H47 119.9 . . ?
C47 C48 C49 120.2(5) . . ?
C47 C48 H48 119.9 . . ?
C49 C48 H48 119.9 . . ?
C48 C49 C44 119.8(6) . . ?
C48 C49 H49 120.1 . . ?
C44 C49 H49 120.1 . . ?
C49' C44' C45' 119.6(7) . . ?
C49' C44' C43 123.1(6) . . ?
C45' C44' C43 117.3(6) . . ?
C46' C45' C44' 120.9(5) . . ?
C46' C45' H45' 119.6 . . ?
C44' C45' H45' 119.6 . . ?
C47' C46' C45' 119.1(5) . . ?
C47' C46' H46' 120.4 . . ?
C45' C46' H46' 120.4 . . ?
C48' C47' C46' 121.2(4) . . ?
C48' C47' H47' 119.4 . . ?
C46' C47' H47' 119.4 . . ?
C47' C48' C49' 119.7(5) . . ?
C47' C48' H48' 120.2 . . ?
C49' C48' H48' 120.2 . . ?
C44' C49' C48' 119.4(6) . . ?
C44' C49' H49' 120.3 . . ?
C48' C49' H49' 120.3 . . ?
C55 C50 C51 117.91(15) . . ?
C55 C50 C43 122.36(14) . . ?
C51 C50 C43 119.57(14) . . ?
C52 C51 C50 120.69(17) . . ?
C52 C51 H51 119.7 . . ?
C50 C51 H51 119.7 . . ?
C53 C52 C51 120.43(17) . . ?
C53 C52 H52 119.8 . . ?
C51 C52 H52 119.8 . . ?
C54 C53 C52 119.50(17) . . ?
C54 C53 H53 120.2 . . ?
C52 C53 H53 120.2 . . ?
C53 C54 C55 120.40(19) . . ?
C53 C54 H54 119.8 . . ?
C55 C54 H54 119.8 . . ?
C50 C55 C54 121.06(17) . . ?
C50 C55 H55 119.5 . . ?
C54 C55 H55 119.5 . . ?
C59 C56 C57 110.5(2) . . ?
C57' C56 C40 116.3(5) . . ?
C59 C56 C40 113.45(15) . . ?
C57 C56 C40 110.55(15) . . ?
C59 C56 C58 107.93(18) . . ?
C57 C56 C58 106.40(19) . . ?
C40 C56 C58 107.68(15) . . ?
C57' C56 C58' 110.8(8) . . ?
C40 C56 C58' 105.8(5) . . ?
C57' C56 C59' 113.9(8) . . ?
C40 C56 C59' 105.6(4) . . ?
C58' C56 C59' 103.3(8) . . ?
C56 C57 H57A 109.5 . . ?
C56 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C56 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C56 C58 H58A 109.5 . . ?
C56 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C56 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C56 C59 H59A 109.5 . . ?
C56 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C56 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C56 C59' H59D 109.5 . . ?
C56 C59' H59E 109.5 . . ?
H59D C59' H59E 109.5 . . ?
C56 C59' H59F 109.5 . . ?
H59D C59' H59F 109.5 . . ?
H59E C59' H59F 109.5 . . ?
C56 C57' H57D 109.5 . . ?
C56 C57' H57E 109.5 . . ?
H57D C57' H57E 109.5 . . ?
C56 C57' H57F 109.5 . . ?
H57D C57' H57F 109.5 . . ?
H57E C57' H57F 109.5 . . ?
C56 C58' H58D 109.5 . . ?
C56 C58' H58E 109.5 . . ?
H58D C58' H58E 109.5 . . ?
C56 C58' H58F 109.5 . . ?
H58D C58' H58F 109.5 . . ?
H58E C58' H58F 109.5 . . ?
C61 C60 C67 113.18(11) . . ?
C61 C60 C42 111.11(12) . . ?
C67 C60 C42 112.80(12) . . ?
C61 C60 H60 106.4 . . ?
C67 C60 H60 106.4 . . ?
C42 C60 H60 106.4 . . ?
C62 C61 C66 118.75(14) . . ?
C62 C61 C60 118.46(13) . . ?
C66 C61 C60 122.70(13) . . ?
C63 C62 C61 120.75(15) . . ?
C63 C62 H62 119.6 . . ?
C61 C62 H62 119.6 . . ?
C64 C63 C62 120.01(16) . . ?
C64 C63 H63 120.0 . . ?
C62 C63 H63 120.0 . . ?
C65 C64 C63 119.81(15) . . ?
C65 C64 H64 120.1 . . ?
C63 C64 H64 120.1 . . ?
C64 C65 C66 120.33(16) . . ?
C64 C65 H65 119.8 . . ?
C66 C65 H65 119.8 . . ?
C65 C66 C61 120.33(15) . . ?
C65 C66 H66 119.8 . . ?
C61 C66 H66 119.8 . . ?
C68 C67 C72 118.14(14) . . ?
C68 C67 C60 123.14(13) . . ?
C72 C67 C60 118.70(13) . . ?
C67 C68 C69 120.63(15) . . ?
C67 C68 H68 119.7 . . ?
C69 C68 H68 119.7 . . ?
C70 C69 C68 119.92(16) . . ?
C70 C69 H69 120.0 . . ?
C68 C69 H69 120.0 . . ?
C71 C70 C69 119.77(16) . . ?
C71 C70 H70 120.1 . . ?
C69 C70 H70 120.1 . . ?
C70 C71 C72 119.91(16) . . ?
C70 C71 H71 120.0 . . ?
C72 C71 H71 120.0 . . ?
C71 C72 C67 121.57(15) . . ?
C71 C72 H72 119.2 . . ?
C67 C72 H72 119.2 . . ?
O21 C73 N1 126.24(17) . . ?
O21 C73 H73 116.9 . . ?
N1 C73 H73 116.9 . . ?
N1 C74 H74A 109.5 . . ?
N1 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
N1 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
N1 C75 H75A 109.5 . . ?
N1 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
N1 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
O22 C76 N2 124.51(17) . . ?
O22 C76 H76 117.7 . . ?
N2 C76 H76 117.7 . . ?
N2 C77 H77A 109.5 . . ?
N2 C77 H77B 109.5 . . ?
H77A C77 H77B 109.5 . . ?
N2 C77 H77C 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
N2 C78 H78A 109.5 . . ?
N2 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
N2 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
H17O O17 H17P 99(2) . . ?
H18O O18 H18P 107(2) . . ?
H19O O19 H19P 104(2) . . ?
H20O O20 H20P 107(2) . . ?
C73 N1 C75 121.37(16) . . ?
C73 N1 C74 120.90(17) . . ?
C75 N1 C74 117.66(17) . . ?
C76 N2 C78 121.30(17) . . ?
C76 N2 C77 119.47(18) . . ?
C78 N2 C77 119.10(18) . . ?
Cl2 C79 Cl1 111.8(5) . . ?
Cl2 C79 Cl3 115.5(4) . . ?
Cl1 C79 Cl3 111.7(5) . . ?
Cl2 C79 H79 105.6 . . ?
Cl1 C79 H79 105.6 . . ?
Cl3 C79 H79 105.6 . . ?
Cl2' C79' Cl1' 112.9(10) . . ?
Cl2' C79' Cl3' 101.3(10) . . ?
Cl1' C79' Cl3' 107.5(9) . . ?
Cl2' C79' H79' 111.5 . . ?
Cl1' C79' H79' 111.5 . . ?
Cl3' C79' H79' 111.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C75 H75C O6 0.98 2.63 3.471(3) 144.6 1_455 yes
O9 H9P O22 0.86(2) 2.21(2) 3.0664(17) 175(2) . yes
O9 H9Q O8 0.85(3) 1.85(3) 2.6755(15) 165(3) . yes
O10 H10P O21 0.87(4) 2.05(4) 2.849(2) 154(3) 1_655 yes
O11 H11O O21 0.87(3) 2.02(3) 2.8670(17) 164(3) 1_655 yes
O11 H11P O2 0.85(2) 1.91(2) 2.7124(15) 157(2) . yes
O12 H12O O15 0.78(3) 2.23(3) 3.0100(16) 177(2) . yes
O12 H12P O20 0.88(2) 1.84(2) 2.7037(16) 165(2) . yes
O13 H13O O4 0.97(3) 1.68(3) 2.5911(16) 155(2) 2_766 yes
O14 H14O O12 0.84(3) 2.14(3) 2.9645(17) 168(2) 2_766 yes
O14 H14P O6 0.81(3) 2.00(3) 2.7232(16) 148(2) . yes
O14 H14P O11 0.81(3) 2.51(2) 3.1227(15) 133(2) . yes
O15 H15O O19 0.90(2) 1.88(2) 2.7780(17) 172.3(19) 2_666 yes
O15 H15P O18 0.88(3) 1.83(3) 2.6895(17) 168(3) . yes
O16 H16O O17 0.98(3) 1.71(3) 2.6844(18) 176(3) . yes
O17 H17O O18 0.98(3) 1.81(3) 2.7777(19) 167(3) . yes
O17 H17P O20 0.92(3) 1.85(3) 2.7556(18) 173(3) 2_666 yes
O18 H18O O8 0.84(3) 1.84(3) 2.6646(16) 171(2) . yes
O18 H18P O19 0.89(3) 1.89(3) 2.7668(18) 168(2) . yes
O19 H19O O21 0.92(3) 1.93(3) 2.7788(18) 153(2) . yes
O19 H19P O22 0.94(2) 1.74(2) 2.6797(18) 179(2) . yes
O20 H20O O22 0.84(3) 2.01(3) 2.8435(19) 172(2) . yes
O20 H20P O4 0.87(3) 1.75(3) 2.6141(16) 174(2) . yes

_refine_diff_density_max         0.468
_refine_diff_density_min         -0.334
_refine_diff_density_rms         0.050

####################################################################### 
# 
# 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_aj0120
_database_code_depnum_ccdc_archive 'CCDC 1866873'
loop_
_audit_author_name
_audit_author_address
'PANKAJ KALITA'
;Tata Institute of Fundamental Research, Hyderabad
India
;
_audit_update_record             
;
2019-04-30 deposited with the CCDC.	2019-05-16 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT420_aj0120              
;
PROBLEM: D-H Without Acceptor O5 --H5O   Please Check
RESPONSE: This is one of two water hydrogen atoms which were located and 
refined entirely freely. H5O is engaged in hydrogen bonding with O1 as acceptor.
O(5)-H(5O)...O(1)            0.79(2)     2.60(2)     3.1837(18)  132.0(19)
;
_vrf_PLAT220_aj0120              
;
PROBLEM: Non-Solvent  Resd 1  C   Ueq(max)/Ueq(min) Range        3.8 Ratio 
RESPONSE: There are very different functional groups present in this structure
(rigid aromatic rings, and central tBu carbon atoms vs. terminal tBu carbon
atoms disordered by rotation).
;
_vrf_PLAT222_aj0120              
;
PROBLEM: Non-Solv.  Resd 1  H   Uiso(max)/Uiso(min) Range        4.2 Ratio 
RESPONSE: There are very different functional groups present in this structure
(rigid aromatic rings and respective hydrogen atoms terminal tBu methyl moieties 
disordered by rotation and water hydrogen atoms).
;
_vrf_PLAT242_aj0120              
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of        C20 Check 
RESPONSE: This is the central carbon atom of a disordered (by rotation around it)
tBu group.
;
_vrf_PLAT906_aj0120              
;
PROBLEM: Large K Value in the Analysis of Variance ......      2.671 Check 
RESPONSE: The K value is large only for the weakest fraction of 
reflections with Fc/Fcmax lower than 0.008.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C41 H50 Mg N O8 P'
_chemical_formula_sum            'C41 H50 Mg N O8 P'
_chemical_formula_weight         740.10

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   18.4495(10)
_cell_length_b                   10.4526(4)
_cell_length_c                   21.1252(10)
_cell_angle_alpha                90
_cell_angle_beta                 108.412(6)
_cell_angle_gamma                90
_cell_volume                     3865.4(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    12959
_cell_measurement_theta_min      2.8040
_cell_measurement_theta_max      28.5320

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.272
_exptl_crystal_F_000             1576
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.618
_exptl_crystal_size_mid          0.499
_exptl_crystal_size_min          0.261
_exptl_absorpt_coefficient_mu    0.140
_shelx_estimated_absorpt_T_min   0.918
_shelx_estimated_absorpt_T_max   0.964
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.41567
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.29d (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?

_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            36715
_diffrn_reflns_av_unetI/netI     0.0529
_diffrn_reflns_av_R_equivalents  0.0619
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.561
_diffrn_reflns_theta_max         26.499
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             7984
_reflns_number_gt                6463
_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_cell_refinement       'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'

_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)+(0.0620P)²+0.9082P] 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         7984
_refine_ls_number_parameters     504
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0572
_refine_ls_R_factor_gt           0.0456
_refine_ls_wR_factor_ref         0.1215
_refine_ls_wR_factor_gt          0.1159
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_restrained_S_all      1.074
_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
Mg1 Mg 0.78792(3) 0.53362(5) 0.24869(3) 0.01386(14) Uani 1 1 d . . . . .
P1 P 0.65806(2) 0.31796(4) 0.24125(2) 0.01170(11) Uani 1 1 d . . . . .
O1 O 0.59363(6) 0.40902(11) 0.25726(5) 0.0130(2) Uani 1 1 d . . . . .
O2 O 0.73133(6) 0.38895(11) 0.27403(5) 0.0146(3) Uani 1 1 d . . . . .
O3 O 0.63912(7) 0.31439(11) 0.16576(5) 0.0151(3) Uani 1 1 d . . . . .
O4 O 0.65406(7) 0.18755(10) 0.27099(5) 0.0145(3) Uani 1 1 d . . . . .
C1 C 0.52748(9) 0.36954(15) 0.26955(7) 0.0126(3) Uani 1 1 d . . . . .
C2 C 0.46019(10) 0.34942(16) 0.21736(8) 0.0144(3) Uani 1 1 d . . . . .
C3 C 0.39398(10) 0.32091(16) 0.23288(8) 0.0165(4) Uani 1 1 d . . . . .
H3 H 0.347893 0.307564 0.197358 0.020 Uiso 1 1 calc R U . . .
C4 C 0.39243(10) 0.31117(16) 0.29795(8) 0.0160(4) Uani 1 1 d . . . . .
C5 C 0.46144(10) 0.32986(16) 0.34892(8) 0.0163(4) Uani 1 1 d . . . . .
H5 H 0.462285 0.322457 0.393968 0.020 Uiso 1 1 calc R U . . .
C6 C 0.52835(10) 0.35871(16) 0.33602(7) 0.0142(3) Uani 1 1 d . . . . .
C7 C 0.46007(10) 0.35050(16) 0.14507(8) 0.0153(3) Uani 1 1 d . . . . .
H7 H 0.514039 0.334802 0.146524 0.018 Uiso 1 1 calc R U . . .
C8 C 0.43692(10) 0.47780(16) 0.10970(8) 0.0170(4) Uani 1 1 d . . . . .
C9 C 0.48593(12) 0.53389(18) 0.07965(9) 0.0246(4) Uani 1 1 d . . . . .
H9 H 0.534204 0.495733 0.084838 0.030 Uiso 1 1 calc R U . . .
C10 C 0.46555(13) 0.64470(19) 0.04219(10) 0.0325(5) Uani 1 1 d . . . . .
H10 H 0.500023 0.682065 0.022298 0.039 Uiso 1 1 calc R U . . .
C11 C 0.39582(13) 0.70073(19) 0.03368(9) 0.0319(5) Uani 1 1 d . . . . .
H11 H 0.381216 0.775023 0.006741 0.038 Uiso 1 1 calc R U . . .
C12 C 0.34690(12) 0.64809(19) 0.06468(9) 0.0278(4) Uani 1 1 d . . . . .
H12 H 0.298937 0.687266 0.059649 0.033 Uiso 1 1 calc R U . . .
C13 C 0.36774(11) 0.53850(17) 0.10299(8) 0.0222(4) Uani 1 1 d . . . . .
H13 H 0.334383 0.504318 0.124968 0.027 Uiso 1 1 calc R U . . .
C14 C 0.41376(10) 0.23633(16) 0.10878(7) 0.0161(4) Uani 1 1 d . . . . .
C15 C 0.34643(11) 0.24484(18) 0.05695(8) 0.0230(4) Uani 1 1 d . . . . .
H15 H 0.327429 0.326491 0.039786 0.028 Uiso 1 1 calc R U . . .
C16 C 0.30590(11) 0.13568(19) 0.02939(9) 0.0286(4) Uani 1 1 d . . . . .
H16 H 0.259404 0.143610 -0.006293 0.034 Uiso 1 1 calc R U . . .
C17 C 0.33194(12) 0.01684(19) 0.05289(9) 0.0273(4) Uani 1 1 d . . . . .
H17 H 0.303358 -0.057491 0.034592 0.033 Uiso 1 1 calc R U . . .
C18 C 0.40055(14) 0.0068(2) 0.10370(10) 0.0387(6) Uani 1 1 d . . . . .
H18 H 0.420053 -0.075076 0.119976 0.046 Uiso 1 1 calc R U . . .
C19 C 0.44075(13) 0.11536(19) 0.13082(9) 0.0350(5) Uani 1 1 d . . . . .
H19 H 0.488109 0.107032 0.165465 0.042 Uiso 1 1 calc R U . . .
C20 C 0.31949(10) 0.27795(18) 0.31447(8) 0.0191(4) Uani 1 1 d . . . . .
C21 C 0.25030(14) 0.2610(3) 0.25137(12) 0.0352(8) Uani 0.817(4) 1 d . . P A 1
H21A H 0.261307 0.193898 0.223295 0.053 Uiso 0.817(4) 1 calc R U P A 1
H21B H 0.239964 0.341636 0.226488 0.053 Uiso 0.817(4) 1 calc R U P A 1
H21C H 0.205522 0.236522 0.264096 0.053 Uiso 0.817(4) 1 calc R U P A 1
C22 C 0.30037(16) 0.3833(3) 0.35622(16) 0.0371(8) Uani 0.817(4) 1 d . . P A 1
H22A H 0.252085 0.363171 0.364154 0.056 Uiso 0.817(4) 1 calc R U P A 1
H22B H 0.295441 0.464938 0.332380 0.056 Uiso 0.817(4) 1 calc R U P A 1
H22C H 0.341253 0.389826 0.399021 0.056 Uiso 0.817(4) 1 calc R U P A 1
C23 C 0.33105(14) 0.1518(3) 0.35200(14) 0.0323(7) Uani 0.817(4) 1 d . . P A 1
H23A H 0.374905 0.158893 0.392721 0.049 Uiso 0.817(4) 1 calc R U P A 1
H23B H 0.340584 0.083814 0.323672 0.049 Uiso 0.817(4) 1 calc R U P A 1
H23C H 0.285125 0.131239 0.363838 0.049 Uiso 0.817(4) 1 calc R U P A 1
C21' C 0.2761(8) 0.1705(14) 0.2728(6) 0.043(4) Uiso 0.183(4) 1 d . . P A 2
H21D H 0.227730 0.158182 0.281969 0.065 Uiso 0.183(4) 1 calc R U P A 2
H21E H 0.306443 0.091845 0.283504 0.065 Uiso 0.183(4) 1 calc R U P A 2
H21F H 0.265658 0.190959 0.225439 0.065 Uiso 0.183(4) 1 calc R U P A 2
C23' C 0.3402(9) 0.2257(15) 0.3892(7) 0.048(4) Uiso 0.183(4) 1 d . . P A 2
H23D H 0.294829 0.186634 0.395799 0.072 Uiso 0.183(4) 1 calc R U P A 2
H23E H 0.357671 0.296805 0.420594 0.072 Uiso 0.183(4) 1 calc R U P A 2
H23F H 0.380874 0.161556 0.397148 0.072 Uiso 0.183(4) 1 calc R U P A 2
C22' C 0.2730(9) 0.3991(14) 0.3088(8) 0.048(4) Uiso 0.183(4) 1 d . . P A 2
H22D H 0.259247 0.431871 0.263095 0.072 Uiso 0.183(4) 1 calc R U P A 2
H22E H 0.303212 0.463515 0.339770 0.072 Uiso 0.183(4) 1 calc R U P A 2
H22F H 0.226406 0.380524 0.320011 0.072 Uiso 0.183(4) 1 calc R U P A 2
C24 C 0.60310(9) 0.38260(16) 0.39151(7) 0.0144(3) Uani 1 1 d . . . . .
H24 H 0.644502 0.349392 0.374750 0.017 Uiso 1 1 calc R U . . .
C25 C 0.61771(10) 0.52502(16) 0.40274(7) 0.0163(4) Uani 1 1 d . . . . .
C26 C 0.56566(11) 0.60601(18) 0.41831(8) 0.0224(4) Uani 1 1 d . . . . .
H26 H 0.519524 0.572086 0.422286 0.027 Uiso 1 1 calc R U . . .
C27 C 0.58093(12) 0.73617(19) 0.42804(9) 0.0287(5) Uani 1 1 d . . . . .
H27 H 0.545859 0.790166 0.439902 0.034 Uiso 1 1 calc R U . . .
C28 C 0.64654(12) 0.78720(19) 0.42058(9) 0.0276(4) Uani 1 1 d . . . . .
H28 H 0.656273 0.876380 0.426442 0.033 Uiso 1 1 calc R U . . .
C29 C 0.69826(11) 0.70806(18) 0.40453(9) 0.0252(4) Uani 1 1 d . . . . .
H29 H 0.743592 0.742828 0.399278 0.030 Uiso 1 1 calc R U . . .
C30 C 0.68383(10) 0.57779(17) 0.39610(8) 0.0191(4) Uani 1 1 d . . . . .
H30 H 0.719894 0.523899 0.385601 0.023 Uiso 1 1 calc R U . . .
C31 C 0.60848(10) 0.30567(17) 0.45442(8) 0.0162(4) Uani 1 1 d . . . . .
C32 C 0.61093(11) 0.36013(18) 0.51478(8) 0.0224(4) Uani 1 1 d . . . . .
H32 H 0.605655 0.450157 0.517679 0.027 Uiso 1 1 calc R U . . .
C33 C 0.62097(12) 0.2853(2) 0.57100(9) 0.0271(4) Uani 1 1 d . . . . .
H33 H 0.622782 0.324578 0.612023 0.033 Uiso 1 1 calc R U . . .
C34 C 0.62829(13) 0.1558(2) 0.56809(9) 0.0333(5) Uani 1 1 d . . . . .
H34 H 0.635522 0.104812 0.606835 0.040 Uiso 1 1 calc R U . . .
C35 C 0.62504(16) 0.0996(2) 0.50796(10) 0.0446(6) Uani 1 1 d . . . . .
H35 H 0.629783 0.009425 0.505301 0.054 Uiso 1 1 calc R U . . .
C36 C 0.61495(13) 0.17389(18) 0.45181(9) 0.0313(5) Uani 1 1 d . . . . .
H36 H 0.612391 0.134030 0.410743 0.038 Uiso 1 1 calc R U . . .
O5 O 0.69377(7) 0.64947(13) 0.24400(6) 0.0197(3) Uani 1 1 d . . . . .
H5O H 0.6673(13) 0.624(2) 0.2639(10) 0.030 Uiso 1 1 d . U . . .
H5P H 0.6888(13) 0.733(2) 0.2431(10) 0.030 Uiso 1 1 d . U . . .
O6 O 0.87601(7) 0.40714(11) 0.25011(6) 0.0191(3) Uani 1 1 d . . . . .
N1 N 0.99152(9) 0.36893(15) 0.23791(7) 0.0224(3) Uani 1 1 d . . . . .
C37 C 0.88709(12) 0.4852(2) 0.39942(9) 0.0307(5) Uani 1 1 d . . . . .
H37A H 0.936425 0.473713 0.391859 0.046 Uiso 1 1 calc R U . . .
H37B H 0.861462 0.402253 0.396281 0.046 Uiso 1 1 calc R U . . .
H37C H 0.895316 0.521588 0.443901 0.046 Uiso 1 1 calc R U . . .
C38 C 0.70291(12) 0.58024(19) 0.09674(9) 0.0301(5) Uani 1 1 d . . . . .
H38A H 0.682571 0.536648 0.053679 0.045 Uiso 1 1 calc R U . . .
H38B H 0.742148 0.641732 0.094569 0.045 Uiso 1 1 calc R U . . .
H38C H 0.661462 0.625513 0.107013 0.045 Uiso 1 1 calc R U . . .
C39 C 0.93134(10) 0.44108(17) 0.23305(8) 0.0182(4) Uani 1 1 d . . . . .
H39 H 0.930426 0.524746 0.215249 0.022 Uiso 1 1 calc R U . . .
O7 O 0.84090(7) 0.56931(12) 0.35056(6) 0.0197(3) Uani 1 1 d . . . . .
C40 C 0.99728(12) 0.23918(19) 0.26343(10) 0.0303(5) Uani 1 1 d . . . . .
H40A H 0.964217 0.229604 0.291448 0.045 Uiso 1 1 calc R U . . .
H40B H 1.050311 0.221379 0.290043 0.045 Uiso 1 1 calc R U . . .
H40C H 0.981209 0.178914 0.226053 0.045 Uiso 1 1 calc R U . . .
H7O H 0.8554(14) 0.651(2) 0.3553(12) 0.045 Uiso 1 1 d . U . . .
O8 O 0.73567(7) 0.48839(12) 0.14759(6) 0.0191(3) Uani 1 1 d . . . . .
C41 C 1.05313(13) 0.4168(2) 0.21557(12) 0.0435(6) Uani 1 1 d . . . . .
H41A H 1.040162 0.502585 0.196608 0.065 Uiso 1 1 calc R U . . .
H41B H 1.060586 0.359359 0.181501 0.065 Uiso 1 1 calc R U . . .
H41C H 1.100279 0.420949 0.253510 0.065 Uiso 1 1 calc R U . . .
H8O H 0.7007(16) 0.435(3) 0.1489(13) 0.065 Uiso 1 1 d . 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
Mg1 O2 2.0041(12) . ?
Mg1 O4 2.0466(13) 2_655 ?
Mg1 O6 2.0878(13) . ?
Mg1 O5 2.0940(14) . ?
Mg1 O7 2.0970(13) . ?
Mg1 O8 2.1008(13) . ?
Mg1 P1 3.1206(7) 2_655 ?
P1 O2 1.5054(12) . ?
P1 O4 1.5125(12) . ?
P1 O3 1.5213(11) . ?
P1 O1 1.6393(12) . ?
O1 C1 1.3882(19) . ?
C1 C2 1.392(2) . ?
C1 C6 1.404(2) . ?
C2 C3 1.393(2) . ?
C2 C7 1.526(2) . ?
C3 C4 1.388(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.397(2) . ?
C4 C20 1.533(2) . ?
C5 C6 1.379(2) . ?
C5 H5 0.9500 . ?
C6 C24 1.522(2) . ?
C7 C8 1.520(2) . ?
C7 C14 1.526(2) . ?
C7 H7 1.0000 . ?
C8 C9 1.388(3) . ?
C8 C13 1.392(3) . ?
C9 C10 1.386(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.373(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.386(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.385(3) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 C15 1.375(2) . ?
C14 C19 1.385(3) . ?
C15 C16 1.387(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.367(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.381(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.377(3) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 C21' 1.494(13) . ?
C20 C22' 1.513(14) . ?
C20 C23 1.519(3) . ?
C20 C22 1.521(3) . ?
C20 C21 1.537(3) . ?
C20 C23' 1.600(13) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C21' H21D 0.9800 . ?
C21' H21E 0.9800 . ?
C21' H21F 0.9800 . ?
C23' H23D 0.9800 . ?
C23' H23E 0.9800 . ?
C23' H23F 0.9800 . ?
C22' H22D 0.9800 . ?
C22' H22E 0.9800 . ?
C22' H22F 0.9800 . ?
C24 C25 1.518(2) . ?
C24 C31 1.530(2) . ?
C24 H24 1.0000 . ?
C25 C30 1.386(2) . ?
C25 C26 1.395(2) . ?
C26 C27 1.391(3) . ?
C26 H26 0.9500 . ?
C27 C28 1.377(3) . ?
C27 H27 0.9500 . ?
C28 C29 1.384(3) . ?
C28 H28 0.9500 . ?
C29 C30 1.388(3) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C32 1.384(2) . ?
C31 C36 1.385(3) . ?
C32 C33 1.385(3) . ?
C32 H32 0.9500 . ?
C33 C34 1.364(3) . ?
C33 H33 0.9500 . ?
C34 C35 1.383(3) . ?
C34 H34 0.9500 . ?
C35 C36 1.380(3) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
O5 H5O 0.79(2) . ?
O5 H5P 0.88(2) . ?
O6 C39 1.237(2) . ?
N1 C39 1.319(2) . ?
N1 C41 1.451(3) . ?
N1 C40 1.451(2) . ?
C37 O7 1.417(2) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 O8 1.425(2) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39 0.9500 . ?
O7 H7O 0.89(3) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
O8 H8O 0.86(3) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Mg1 O4 175.94(5) . 2_655 ?
O2 Mg1 O6 89.27(5) . . ?
O4 Mg1 O6 92.64(5) 2_655 . ?
O2 Mg1 O5 87.40(5) . . ?
O4 Mg1 O5 90.86(5) 2_655 . ?
O6 Mg1 O5 175.69(6) . . ?
O2 Mg1 O7 88.47(5) . . ?
O4 Mg1 O7 87.97(5) 2_655 . ?
O6 Mg1 O7 89.40(5) . . ?
O5 Mg1 O7 93.24(5) . . ?
O2 Mg1 O8 89.50(5) . . ?
O4 Mg1 O8 94.12(5) 2_655 . ?
O6 Mg1 O8 88.70(5) . . ?
O5 Mg1 O8 88.54(5) . . ?
O7 Mg1 O8 177.24(6) . . ?
O2 Mg1 P1 151.95(4) . 2_655 ?
O4 Mg1 P1 24.33(3) 2_655 2_655 ?
O6 Mg1 P1 111.82(4) . 2_655 ?
O5 Mg1 P1 72.22(4) . 2_655 ?
O7 Mg1 P1 74.06(4) . 2_655 ?
O8 Mg1 P1 108.52(4) . 2_655 ?
O2 P1 O4 114.06(7) . . ?
O2 P1 O3 111.71(6) . . ?
O4 P1 O3 112.84(6) . . ?
O2 P1 O1 102.90(6) . . ?
O4 P1 O1 107.69(6) . . ?
O3 P1 O1 106.80(6) . . ?
O2 P1 Mg1 102.54(5) . 2_645 ?
O4 P1 Mg1 33.88(4) . 2_645 ?
O3 P1 Mg1 90.61(5) . 2_645 ?
O1 P1 Mg1 140.87(4) . 2_645 ?
C1 O1 P1 127.13(10) . . ?
P1 O2 Mg1 135.80(7) . . ?
P1 O4 Mg1 121.80(7) . 2_645 ?
O1 C1 C2 120.92(13) . . ?
O1 C1 C6 118.56(14) . . ?
C2 C1 C6 120.38(15) . . ?
C1 C2 C3 118.36(14) . . ?
C1 C2 C7 120.70(15) . . ?
C3 C2 C7 120.83(14) . . ?
C4 C3 C2 122.87(15) . . ?
C4 C3 H3 118.6 . . ?
C2 C3 H3 118.6 . . ?
C3 C4 C5 117.01(16) . . ?
C3 C4 C20 122.44(15) . . ?
C5 C4 C20 120.53(14) . . ?
C6 C5 C4 122.21(15) . . ?
C6 C5 H5 118.9 . . ?
C4 C5 H5 118.9 . . ?
C5 C6 C1 119.16(15) . . ?
C5 C6 C24 122.25(14) . . ?
C1 C6 C24 118.57(15) . . ?
C8 C7 C14 114.33(13) . . ?
C8 C7 C2 114.19(13) . . ?
C14 C7 C2 108.70(13) . . ?
C8 C7 H7 106.3 . . ?
C14 C7 H7 106.3 . . ?
C2 C7 H7 106.3 . . ?
C9 C8 C13 118.01(17) . . ?
C9 C8 C7 118.17(16) . . ?
C13 C8 C7 123.74(16) . . ?
C10 C9 C8 121.03(19) . . ?
C10 C9 H9 119.5 . . ?
C8 C9 H9 119.5 . . ?
C11 C10 C9 120.36(19) . . ?
C11 C10 H10 119.8 . . ?
C9 C10 H10 119.8 . . ?
C10 C11 C12 119.48(18) . . ?
C10 C11 H11 120.3 . . ?
C12 C11 H11 120.3 . . ?
C13 C12 C11 120.17(19) . . ?
C13 C12 H12 119.9 . . ?
C11 C12 H12 119.9 . . ?
C12 C13 C8 120.86(18) . . ?
C12 C13 H13 119.6 . . ?
C8 C13 H13 119.6 . . ?
C15 C14 C19 117.74(16) . . ?
C15 C14 C7 124.83(16) . . ?
C19 C14 C7 117.41(15) . . ?
C14 C15 C16 120.83(17) . . ?
C14 C15 H15 119.6 . . ?
C16 C15 H15 119.6 . . ?
C17 C16 C15 120.91(17) . . ?
C17 C16 H16 119.5 . . ?
C15 C16 H16 119.5 . . ?
C16 C17 C18 118.80(18) . . ?
C16 C17 H17 120.6 . . ?
C18 C17 H17 120.6 . . ?
C19 C18 C17 120.13(19) . . ?
C19 C18 H18 119.9 . . ?
C17 C18 H18 119.9 . . ?
C18 C19 C14 121.53(18) . . ?
C18 C19 H19 119.2 . . ?
C14 C19 H19 119.2 . . ?
C21' C20 C22' 113.5(8) . . ?
C23 C20 C22 110.26(19) . . ?
C21' C20 C4 112.4(5) . . ?
C22' C20 C4 108.0(6) . . ?
C23 C20 C4 109.08(16) . . ?
C22 C20 C4 110.43(16) . . ?
C23 C20 C21 107.08(19) . . ?
C22 C20 C21 107.78(19) . . ?
C4 C20 C21 112.15(15) . . ?
C21' C20 C23' 104.0(8) . . ?
C22' C20 C23' 108.4(8) . . ?
C4 C20 C23' 110.4(6) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C20 C21' H21D 109.5 . . ?
C20 C21' H21E 109.5 . . ?
H21D C21' H21E 109.5 . . ?
C20 C21' H21F 109.5 . . ?
H21D C21' H21F 109.5 . . ?
H21E C21' H21F 109.5 . . ?
C20 C23' H23D 109.5 . . ?
C20 C23' H23E 109.5 . . ?
H23D C23' H23E 109.5 . . ?
C20 C23' H23F 109.5 . . ?
H23D C23' H23F 109.5 . . ?
H23E C23' H23F 109.5 . . ?
C20 C22' H22D 109.5 . . ?
C20 C22' H22E 109.5 . . ?
H22D C22' H22E 109.5 . . ?
C20 C22' H22F 109.5 . . ?
H22D C22' H22F 109.5 . . ?
H22E C22' H22F 109.5 . . ?
C25 C24 C6 110.74(13) . . ?
C25 C24 C31 114.85(13) . . ?
C6 C24 C31 112.16(14) . . ?
C25 C24 H24 106.1 . . ?
C6 C24 H24 106.1 . . ?
C31 C24 H24 106.1 . . ?
C30 C25 C26 118.42(16) . . ?
C30 C25 C24 119.55(15) . . ?
C26 C25 C24 122.03(16) . . ?
C27 C26 C25 120.38(18) . . ?
C27 C26 H26 119.8 . . ?
C25 C26 H26 119.8 . . ?
C28 C27 C26 120.42(18) . . ?
C28 C27 H27 119.8 . . ?
C26 C27 H27 119.8 . . ?
C27 C28 C29 119.72(18) . . ?
C27 C28 H28 120.1 . . ?
C29 C28 H28 120.1 . . ?
C28 C29 C30 119.92(18) . . ?
C28 C29 H29 120.0 . . ?
C30 C29 H29 120.0 . . ?
C25 C30 C29 121.12(17) . . ?
C25 C30 H30 119.4 . . ?
C29 C30 H30 119.4 . . ?
C32 C31 C36 117.88(16) . . ?
C32 C31 C24 123.95(16) . . ?
C36 C31 C24 118.09(15) . . ?
C31 C32 C33 120.95(18) . . ?
C31 C32 H32 119.5 . . ?
C33 C32 H32 119.5 . . ?
C34 C33 C32 120.69(17) . . ?
C34 C33 H33 119.7 . . ?
C32 C33 H33 119.7 . . ?
C33 C34 C35 119.11(18) . . ?
C33 C34 H34 120.4 . . ?
C35 C34 H34 120.4 . . ?
C36 C35 C34 120.4(2) . . ?
C36 C35 H35 119.8 . . ?
C34 C35 H35 119.8 . . ?
C35 C36 C31 121.00(18) . . ?
C35 C36 H36 119.5 . . ?
C31 C36 H36 119.5 . . ?
Mg1 O5 H5O 114.9(17) . . ?
Mg1 O5 H5P 131.0(15) . . ?
H5O O5 H5P 106(2) . . ?
C39 O6 Mg1 121.63(11) . . ?
C39 N1 C41 120.27(17) . . ?
C39 N1 C40 121.63(16) . . ?
C41 N1 C40 118.07(17) . . ?
O7 C37 H37A 109.5 . . ?
O7 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
O7 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
O8 C38 H38A 109.5 . . ?
O8 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
O8 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
O6 C39 N1 124.41(17) . . ?
O6 C39 H39 117.8 . . ?
N1 C39 H39 117.8 . . ?
C37 O7 Mg1 127.97(12) . . ?
C37 O7 H7O 114.9(16) . . ?
Mg1 O7 H7O 108.2(15) . . ?
N1 C40 H40A 109.5 . . ?
N1 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
N1 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C38 O8 Mg1 124.33(11) . . ?
C38 O8 H8O 108.7(18) . . ?
Mg1 O8 H8O 102.8(17) . . ?
N1 C41 H41A 109.5 . . ?
N1 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
N1 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O5 H5O O1 0.79(2) 2.60(2) 3.1837(18) 132.0(19) .
O5 H5P O2 0.88(2) 2.30(2) 2.9415(18) 129.8(18) 2_655
O5 H5P O6 0.88(2) 2.20(2) 3.0046(18) 151(2) 2_655
C39 H39 O4 0.95 2.39 3.007(2) 122.6 2_655
O7 H7O O3 0.89(3) 1.78(3) 2.6263(17) 159(2) 2_655
O8 H8O O3 0.86(3) 1.80(3) 2.6572(17) 170(3) .

_refine_diff_density_max         0.414
_refine_diff_density_min         -0.552
_refine_diff_density_rms         0.061

####################################################################### 
# 
# 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_aj0073
_database_code_depnum_ccdc_archive 'CCDC 1866871'
loop_
_audit_author_name
_audit_author_address
'PANKAJ KALITA'
;Tata Institute of Fundamental Research, Hyderabad
India
;
_audit_update_record             
;
2019-04-29 deposited with the CCDC.	2019-05-16 downloaded from the CCDC.
;
# start Validation Reply Form

_vrf_PLAT232_aj0073              
;
PROBLEM: Hirshfeld Test Diff (M-X)  Mg1      --O10      .       14.6 s.u.  
RESPONSE: Mg1 is bound to five oxygen atoms which are different in nature 
(comparably mobile DMF, disordered DMF, phosphate, bridging oxido ligand). 
The respective distinct bond strengths,the distorted square pyramidal 
coordination geometry and the fact that the position of Mg1is more restrained 
by the five coordinating oxygen atoms than the positions of the oxygen atoms 
themselves gives rise to displacement parameters that are not equally well resolved.
The PLAT232_ALERT_2_B Hirshfeld Test Diff (M-X) alert further commonly arises around 
the heaviest atoms (here, Mg and P) due to imperfect absorption correction arising 
from weak data, which most likely contributes here as well. No APD restraints were 
used on these specified atoms during refinement.
;
_vrf_PLAT601_aj0073              
;
PROBLEM: Structure Contains Solvent Accessible VOIDS of .        145 Ang**3
RESPONSE: One additional DMF solvent per formula could not be refined, was removed 
with the SQUEEZE/PLATON procedure and treated as diffuse contribution to the overall scattering.
;
_vrf_PLAT213_aj0073              
;
PROBLEM: Atom C59             has ADP max/min Ratio .....        3.3 prolat
RESPONSE: These are methyl carbon atoms of partly disordered tBu groups, 
which show rotational motion to some extent.
;
_vrf_PLAT220_aj0073              
;
PROBLEM: Non-Solvent  Resd 1  C   Ueq(max)/Ueq(min) Range        4.7 Ratio 
RESPONSE: There are very different functional groups present in this structure
(rigid aromatic rings, and central tBu carbon atoms and flexible tBu methyl 
protons, solvent, disordered molecules on functional groups).
;
_vrf_PLAT222_aj0073              
;
PROBLEM: Non-Solv.  Resd 1  H   Uiso(max)/Uiso(min) Range        4.1 Ratio 
RESPONSE: There are very different functional groups present in this structure
(rigid aromatic rings, and central tBu carbon atoms and flexible tBu methyl 
protons, solvent, disordered molecules on functional groups).
;
_vrf_PLAT241_aj0073              
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of        C10 Check 
RESPONSE: There are very different functional groups present in this structure
(rigid aromatic rings, and central tBu carbon atoms and flexible tBu methyl 
protons, solvent, disordered molecules on functional groups).
;
_vrf_PLAT242_aj0073              
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of        C20 Check 
RESPONSE: This is the central carbon atom of a tBu functional group.
;
_vrf_PLAT413_aj0073              
;
PROBLEM: Short Inter XH3 .. XHn     H10      ..H23D             2.13 Ang.  
RESPONSE: This involves disordered solvent with only ca.20% occupancy.
;
_vrf_PLAT906_aj0073              
;
PROBLEM: Large K Value in the Analysis of Variance ......      4.970 Check 
RESPONSE: The K value is large only for the weakest fraction of 
reflections with Fc/Fcmax lower than 0.009.
;
# end Validation Reply Form


_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C81 H86 Mg2 N3 O11 P2, C3 H7 N O'
_chemical_formula_sum            'C168 H188 Mg4 N8 O24 P4'
_chemical_formula_weight         2924.37

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'
Mg Mg 0.0486 0.0363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   29.9635(10)
_cell_length_b                   18.7967(5)
_cell_length_c                   32.9183(11)
_cell_angle_alpha                90
_cell_angle_beta                 120.910(5)
_cell_angle_gamma                90
_cell_volume                     15906.9(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    45586
_cell_measurement_theta_min      2.7790
_cell_measurement_theta_max      28.3040

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.221
_exptl_crystal_F_000             6208
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.810
_exptl_crystal_size_mid          0.426
_exptl_crystal_size_min          0.372
_exptl_absorpt_coefficient_mu    0.133
_shelx_estimated_absorpt_T_min   0.900
_shelx_estimated_absorpt_T_max   0.952
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.64814
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.29d (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?

_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            75276
_diffrn_reflns_av_unetI/netI     0.0348
_diffrn_reflns_av_R_equivalents  0.0367
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_theta_min         2.603
_diffrn_reflns_theta_max         26.499
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             16454
_reflns_number_gt                13474
_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       'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'

_refine_special_details          
;
The SQUEEZE/PLATON procedure yielded total void volume and electron 
count of 739.0Å³ and 161 e, respectively. For Z = 4 this gives
40 electrons per formula, which equals one solvent DMF per Mg tetramer. 
The fraction of solvent was treated as a diffuse contribution 
to the overall scattering without specific atom positions.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0782P)²+26.5658P] 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         16454
_refine_ls_number_parameters     1030
_refine_ls_number_restraints     174
_refine_ls_R_factor_all          0.0659
_refine_ls_R_factor_gt           0.0540
_refine_ls_wR_factor_ref         0.1525
_refine_ls_wR_factor_gt          0.1459
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.038
_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
Mg1 Mg 0.44725(3) 0.48431(4) 0.78350(2) 0.02464(17) Uani 1 1 d . . . . .
Mg2 Mg 0.43153(2) 0.31196(3) 0.67783(2) 0.01471(14) Uani 1 1 d . . . . .
P1 P 0.42694(2) 0.47962(3) 0.67484(2) 0.01847(12) Uani 1 1 d . . . . .
P2 P 0.45141(2) 0.31128(3) 0.78585(2) 0.01492(11) Uani 1 1 d . . . . .
O1 O 0.37932(5) 0.52560(7) 0.63305(5) 0.0188(3) Uani 1 1 d . . . . .
O2 O 0.41920(6) 0.48502(7) 0.71638(5) 0.0232(3) Uani 1 1 d . . . . .
O3 O 0.41549(6) 0.40598(7) 0.65308(5) 0.0221(3) Uani 1 1 d . . . . .
O4 O 0.47723(5) 0.51071(7) 0.68350(5) 0.0216(3) Uani 1 1 d . . . . .
O5 O 0.41273(5) 0.26853(7) 0.79838(4) 0.0157(3) Uani 1 1 d . . . . .
O6 O 0.45231(6) 0.38551(7) 0.80230(5) 0.0234(3) Uani 1 1 d . . . . .
O7 O 0.42647(6) 0.30531(8) 0.73279(5) 0.0231(3) Uani 1 1 d . . . . .
O8 O 0.50348(5) 0.27440(8) 0.81221(5) 0.0282(3) Uani 1 1 d . . . . .
C1 C 0.38044(7) 0.59113(10) 0.61479(6) 0.0156(4) Uani 1 1 d . . . . .
C2 C 0.37082(7) 0.65192(10) 0.63346(6) 0.0170(4) Uani 1 1 d . . . . .
C3 C 0.36516(7) 0.71635(10) 0.61069(7) 0.0189(4) Uani 1 1 d . . . . .
H3 H 0.359158 0.758097 0.623455 0.023 Uiso 1 1 calc R U . . .
C4 C 0.36795(7) 0.72223(10) 0.56978(7) 0.0193(4) Uani 1 1 d . . . . .
C5 C 0.37742(7) 0.66050(11) 0.55241(7) 0.0188(4) Uani 1 1 d . . . . .
H5 H 0.379015 0.663161 0.524366 0.023 Uiso 1 1 calc R U . . .
C6 C 0.38469(7) 0.59453(10) 0.57448(6) 0.0160(4) Uani 1 1 d . . . . .
C7 C 0.36375(7) 0.64552(11) 0.67599(7) 0.0190(4) Uani 1 1 d . . . . .
H7 H 0.388460 0.607876 0.696949 0.023 Uiso 1 1 calc R U . . .
C8 C 0.30967(8) 0.62095(11) 0.66270(7) 0.0238(4) Uani 1 1 d . . . . .
C9 C 0.26698(9) 0.62753(16) 0.61747(9) 0.0441(7) Uani 1 1 d . . . . .
H9 H 0.271301 0.645609 0.592751 0.053 Uiso 1 1 calc R U . . .
C10 C 0.21825(11) 0.6081(2) 0.60800(12) 0.0665(10) Uani 1 1 d . . . . .
H10 H 0.189212 0.613142 0.576808 0.080 Uiso 1 1 calc R U . . .
C11 C 0.21112(11) 0.58130(18) 0.64326(12) 0.0562(8) Uani 1 1 d . . . . .
H11 H 0.177249 0.569204 0.636668 0.067 Uiso 1 1 calc R U . . .
C12 C 0.25305(10) 0.57236(14) 0.68760(10) 0.0393(6) Uani 1 1 d . . . . .
H12 H 0.248643 0.552092 0.711747 0.047 Uiso 1 1 calc R U . . .
C13 C 0.30188(9) 0.59260(12) 0.69757(8) 0.0286(5) Uani 1 1 d . . . . .
H13 H 0.330710 0.587078 0.728831 0.034 Uiso 1 1 calc R U . . .
C14 C 0.37917(8) 0.71366(12) 0.70478(7) 0.0250(4) Uani 1 1 d . . . . .
C15 C 0.43124(10) 0.72904(15) 0.73437(9) 0.0407(6) Uani 1 1 d . . . . .
H15 H 0.456604 0.695814 0.737261 0.049 Uiso 1 1 calc R U . . .
C16 C 0.44737(14) 0.79214(19) 0.76005(11) 0.0592(9) Uani 1 1 d . . . . .
H16 H 0.483430 0.801825 0.779967 0.071 Uiso 1 1 calc R U . . .
C17 C 0.41129(16) 0.84031(18) 0.75663(12) 0.0656(10) Uani 1 1 d . . . . .
H17 H 0.422128 0.883436 0.774143 0.079 Uiso 1 1 calc R U . . .
C18 C 0.35990(16) 0.82586(17) 0.72799(13) 0.0632(9) Uani 1 1 d . . . . .
H18 H 0.334850 0.859132 0.725724 0.076 Uiso 1 1 calc R U . . .
C19 C 0.34327(11) 0.76317(14) 0.70189(10) 0.0417(6) Uani 1 1 d . . . . .
H19 H 0.307108 0.754174 0.681969 0.050 Uiso 1 1 calc R U . . .
C20 C 0.35962(9) 0.79442(11) 0.54487(7) 0.0256(5) Uani 1 1 d . U . . .
C21 C 0.38707(14) 0.85400(15) 0.58170(11) 0.0367(8) Uani 0.815(4) 1 d . U P A 1
H21A H 0.383868 0.898994 0.565375 0.055 Uiso 0.815(4) 1 calc R U P A 1
H21B H 0.423941 0.842084 0.602225 0.055 Uiso 0.815(4) 1 calc R U P A 1
H21C H 0.370846 0.858791 0.600916 0.055 Uiso 0.815(4) 1 calc R U P A 1
C22 C 0.30312(12) 0.81103(18) 0.51504(13) 0.0440(9) Uani 0.815(4) 1 d . U P A 1
H22A H 0.286517 0.776785 0.488956 0.066 Uiso 0.815(4) 1 calc R U P A 1
H22B H 0.298734 0.859230 0.502166 0.066 Uiso 0.815(4) 1 calc R U P A 1
H22C H 0.286949 0.808013 0.534384 0.066 Uiso 0.815(4) 1 calc R U P A 1
C23 C 0.38548(13) 0.79624(15) 0.51402(11) 0.0336(7) Uani 0.815(4) 1 d . U P A 1
H23A H 0.367234 0.763255 0.487360 0.050 Uiso 0.815(4) 1 calc R U P A 1
H23B H 0.422048 0.782054 0.533380 0.050 Uiso 0.815(4) 1 calc R U P A 1
H23C H 0.383377 0.844549 0.501959 0.050 Uiso 0.815(4) 1 calc R U P A 1
C22' C 0.3214(7) 0.8442(8) 0.5586(6) 0.053(4) Uani 0.185(4) 1 d . U P A 2
H22D H 0.338424 0.848772 0.593082 0.079 Uiso 0.185(4) 1 calc R U P A 2
H22E H 0.287619 0.820711 0.546251 0.079 Uiso 0.185(4) 1 calc R U P A 2
H22F H 0.316195 0.891494 0.544386 0.079 Uiso 0.185(4) 1 calc R U P A 2
C23' C 0.3164(8) 0.7834(8) 0.4918(5) 0.055(4) Uani 0.185(4) 1 d . U P A 2
H23D H 0.304932 0.829791 0.476216 0.083 Uiso 0.185(4) 1 calc R U P A 2
H23E H 0.286743 0.758454 0.490127 0.083 Uiso 0.185(4) 1 calc R U P A 2
H23F H 0.330335 0.755076 0.475857 0.083 Uiso 0.185(4) 1 calc R U P A 2
C21' C 0.4034(7) 0.8311(9) 0.5575(7) 0.061(4) Uani 0.185(4) 1 d . U P A 2
H21D H 0.425381 0.831897 0.592077 0.092 Uiso 0.185(4) 1 calc R U P A 2
H21E H 0.394398 0.879984 0.545589 0.092 Uiso 0.185(4) 1 calc R U P A 2
H21F H 0.422250 0.808290 0.543968 0.092 Uiso 0.185(4) 1 calc R U P A 2
C24 C 0.39626(8) 0.52759(10) 0.55559(7) 0.0186(4) Uani 1 1 d . . . . .
H24 H 0.396473 0.487814 0.575865 0.022 Uiso 1 1 calc R U . . .
C25 C 0.35363(8) 0.50886(10) 0.50493(7) 0.0200(4) Uani 1 1 d . . . . .
C26 C 0.30322(8) 0.53449(11) 0.48475(8) 0.0252(4) Uani 1 1 d . . . . .
H26 H 0.294976 0.567568 0.501741 0.030 Uiso 1 1 calc R U . . .
C27 C 0.26463(9) 0.51240(13) 0.43999(9) 0.0338(5) Uani 1 1 d . . . . .
H27 H 0.230349 0.530703 0.426548 0.041 Uiso 1 1 calc R U . . .
C28 C 0.27583(10) 0.46404(14) 0.41496(8) 0.0374(6) Uani 1 1 d . . . . .
H28 H 0.249490 0.449162 0.384265 0.045 Uiso 1 1 calc R U . . .
C29 C 0.32578(10) 0.43743(14) 0.43500(8) 0.0360(6) Uani 1 1 d . . . . .
H29 H 0.333647 0.403604 0.418142 0.043 Uiso 1 1 calc R U . . .
C30 C 0.36428(9) 0.45962(12) 0.47929(8) 0.0271(5) Uani 1 1 d . . . . .
H30 H 0.398489 0.441148 0.492509 0.032 Uiso 1 1 calc R U . . .
C31 C 0.45037(8) 0.52851(11) 0.56235(7) 0.0221(4) Uani 1 1 d . . . . .
C32 C 0.46443(9) 0.57575(13) 0.53832(8) 0.0290(5) Uani 1 1 d . . . . .
H32 H 0.439476 0.608386 0.516359 0.035 Uiso 1 1 calc R U . . .
C33 C 0.51474(10) 0.57569(15) 0.54614(9) 0.0390(6) Uani 1 1 d . . . . .
H33 H 0.524031 0.608107 0.529570 0.047 Uiso 1 1 calc R U . . .
C34 C 0.55115(9) 0.52820(17) 0.57816(9) 0.0437(7) Uani 1 1 d . . . . .
H34 H 0.585664 0.528642 0.583973 0.052 Uiso 1 1 calc R U . . .
C35 C 0.53748(9) 0.48017(15) 0.60167(8) 0.0379(6) Uani 1 1 d . . . . .
H35 H 0.562424 0.447244 0.623326 0.045 Uiso 1 1 calc R U . . .
C36 C 0.48724(9) 0.48010(12) 0.59359(7) 0.0283(5) Uani 1 1 d . . . . .
H36 H 0.477885 0.446635 0.609576 0.034 Uiso 1 1 calc R U . . .
C37 C 0.42248(7) 0.20149(10) 0.81834(7) 0.0152(4) Uani 1 1 d . . . . .
C38 C 0.40780(7) 0.14144(10) 0.78929(7) 0.0171(4) Uani 1 1 d . . . . .
C39 C 0.41476(8) 0.07512(11) 0.81018(7) 0.0211(4) Uani 1 1 d . . . . .
H39 H 0.405787 0.033907 0.790828 0.025 Uiso 1 1 calc R U . . .
C40 C 0.43447(8) 0.06671(11) 0.85865(7) 0.0217(4) Uani 1 1 d . . . . .
C41 C 0.44786(8) 0.12813(11) 0.88607(7) 0.0206(4) Uani 1 1 d . . . . .
H41 H 0.461617 0.123757 0.919175 0.025 Uiso 1 1 calc R U . . .
C42 C 0.44180(7) 0.19572(10) 0.86668(7) 0.0169(4) Uani 1 1 d . . . . .
C43 C 0.38180(7) 0.15126(10) 0.73593(6) 0.0182(4) Uani 1 1 d . . . . .
H43 H 0.397368 0.195359 0.731342 0.022 Uiso 1 1 calc R U . . .
C44 C 0.39412(8) 0.09184(11) 0.71184(7) 0.0216(4) Uani 1 1 d . . . . .
C45 C 0.43663(9) 0.10029(13) 0.70629(8) 0.0285(5) Uani 1 1 d . . . . .
H45 H 0.456461 0.142870 0.716935 0.034 Uiso 1 1 calc R U . . .
C46 C 0.45069(10) 0.04787(15) 0.68552(9) 0.0391(6) Uani 1 1 d . . . . .
H46 H 0.480153 0.054292 0.682260 0.047 Uiso 1 1 calc R U . . .
C47 C 0.42189(11) -0.01352(15) 0.66962(9) 0.0437(7) Uani 1 1 d . . . . .
H47 H 0.431582 -0.049874 0.655593 0.052 Uiso 1 1 calc R U . . .
C48 C 0.37912(11) -0.02231(14) 0.67402(9) 0.0403(6) Uani 1 1 d . . . . .
H48 H 0.358989 -0.064530 0.662491 0.048 Uiso 1 1 calc R U . . .
C49 C 0.36484(9) 0.03011(12) 0.69524(8) 0.0306(5) Uani 1 1 d . . . . .
H49 H 0.335251 0.023517 0.698289 0.037 Uiso 1 1 calc R U . . .
C50 C 0.32378(8) 0.16587(11) 0.71234(7) 0.0201(4) Uani 1 1 d . . . . .
C51 C 0.29918(8) 0.19955(12) 0.66849(7) 0.0250(4) Uani 1 1 d . . . . .
H51 H 0.318995 0.212740 0.654594 0.030 Uiso 1 1 calc R U . . .
C52 C 0.24649(9) 0.21424(13) 0.64471(8) 0.0318(5) Uani 1 1 d . . . . .
H52 H 0.230347 0.237078 0.614714 0.038 Uiso 1 1 calc R U . . .
C53 C 0.21746(9) 0.19556(15) 0.66477(9) 0.0387(6) Uani 1 1 d . . . . .
H53 H 0.181246 0.205503 0.648562 0.046 Uiso 1 1 calc R U . . .
C54 C 0.24106(9) 0.16242(16) 0.70839(9) 0.0406(6) Uani 1 1 d . . . . .
H54 H 0.221059 0.149870 0.722225 0.049 Uiso 1 1 calc R U . . .
C55 C 0.29388(9) 0.14738(13) 0.73208(8) 0.0305(5) Uani 1 1 d . . . . .
H55 H 0.309804 0.124292 0.761988 0.037 Uiso 1 1 calc R U . . .
C56 C 0.44100(10) -0.00799(11) 0.88018(8) 0.0286(5) Uani 1 1 d . . . . .
C57 C 0.48604(10) -0.04539(13) 0.87984(10) 0.0397(6) Uani 1 1 d . . . . .
H57A H 0.478657 -0.048629 0.847242 0.060 Uiso 1 1 calc R U . . .
H57B H 0.490256 -0.093337 0.893035 0.060 Uiso 1 1 calc R U . . .
H57C H 0.518128 -0.018210 0.899038 0.060 Uiso 1 1 calc R U . . .
C58 C 0.39145(10) -0.05227(12) 0.85078(9) 0.0335(5) Uani 1 1 d . . . . .
H58A H 0.361805 -0.027573 0.849226 0.050 Uiso 1 1 calc R U . . .
H58B H 0.395768 -0.098918 0.865656 0.050 Uiso 1 1 calc R U . . .
H58C H 0.385150 -0.058565 0.818694 0.050 Uiso 1 1 calc R U . . .
C59 C 0.45157(15) -0.00439(14) 0.93084(10) 0.0568(9) Uani 1 1 d . . . . .
H59A H 0.484978 0.019304 0.951233 0.085 Uiso 1 1 calc R U . . .
H59B H 0.452768 -0.052687 0.942567 0.085 Uiso 1 1 calc R U . . .
H59C H 0.423744 0.022537 0.931153 0.085 Uiso 1 1 calc R U . . .
C60 C 0.44978(8) 0.26271(10) 0.89586(7) 0.0187(4) Uani 1 1 d . . . . .
H60 H 0.458335 0.302052 0.880526 0.022 Uiso 1 1 calc R U . . .
C61 C 0.39964(8) 0.28402(11) 0.89421(7) 0.0232(4) Uani 1 1 d . . . . .
C62 C 0.35364(10) 0.24754(16) 0.86835(12) 0.0510(8) Uani 1 1 d . . . . .
H62 H 0.352494 0.206544 0.850968 0.061 Uiso 1 1 calc R U . . .
C63 C 0.30908(12) 0.2695(2) 0.86725(15) 0.0719(11) Uani 1 1 d . . . . .
H63 H 0.277913 0.243004 0.849367 0.086 Uiso 1 1 calc R U . . .
C64 C 0.30879(11) 0.32851(18) 0.89124(12) 0.0538(8) Uani 1 1 d . . . . .
H64 H 0.277813 0.343316 0.890032 0.065 Uiso 1 1 calc R U . . .
C65 C 0.35379(10) 0.36568(13) 0.91695(8) 0.0344(5) Uani 1 1 d . . . . .
H65 H 0.354299 0.406973 0.933825 0.041 Uiso 1 1 calc R U . . .
C66 C 0.39888(9) 0.34376(12) 0.91871(7) 0.0273(5) Uani 1 1 d . . . . .
H66 H 0.430000 0.370174 0.937084 0.033 Uiso 1 1 calc R U . . .
C67 C 0.49594(8) 0.25545(11) 0.94619(7) 0.0233(4) Uani 1 1 d . . . . .
C68 C 0.49156(10) 0.22310(12) 0.98191(8) 0.0324(5) Uani 1 1 d . . . . .
H68 H 0.458410 0.208091 0.975844 0.039 Uiso 1 1 calc R U . . .
C69 C 0.53526(13) 0.21247(14) 1.02645(9) 0.0487(8) Uani 1 1 d . . . . .
H69 H 0.531892 0.189158 1.050346 0.058 Uiso 1 1 calc R U . . .
C70 C 0.58315(13) 0.23538(16) 1.03612(10) 0.0558(9) Uani 1 1 d . . . . .
H70 H 0.612935 0.227513 1.066522 0.067 Uiso 1 1 calc R U . . .
C71 C 0.58795(11) 0.26932(17) 1.00222(11) 0.0535(8) Uani 1 1 d . . . . .
H71 H 0.621067 0.286058 1.009192 0.064 Uiso 1 1 calc R U . . .
C72 C 0.54441(9) 0.27989(13) 0.95695(9) 0.0355(5) Uani 1 1 d . . . . .
H72 H 0.548175 0.303968 0.933514 0.043 Uiso 1 1 calc R U . . .
O9 O 0.37113(7) 0.47343(10) 0.77922(7) 0.0274(5) Uani 0.789(4) 1 d D U P B 1
N1 N 0.30242(14) 0.40592(18) 0.76574(12) 0.0357(8) Uani 0.789(4) 1 d D U P B 1
C73 C 0.34335(11) 0.42097(16) 0.76191(11) 0.0293(7) Uani 0.789(4) 1 d D U P B 1
H73 H 0.351730 0.388827 0.744543 0.035 Uiso 0.789(4) 1 calc R U P B 1
C74 C 0.27131(16) 0.3424(2) 0.74446(17) 0.0607(12) Uani 0.789(4) 1 d D U P B 1
H74A H 0.285693 0.315488 0.728287 0.091 Uiso 0.789(4) 1 calc R U P B 1
H74B H 0.235381 0.356113 0.721540 0.091 Uiso 0.789(4) 1 calc R U P B 1
H74C H 0.271897 0.312729 0.769217 0.091 Uiso 0.789(4) 1 calc R U P B 1
C75 C 0.28803(17) 0.4511(2) 0.79314(17) 0.0473(10) Uani 0.789(4) 1 d D U P B 1
H75A H 0.295101 0.426043 0.821955 0.071 Uiso 0.789(4) 1 calc R U P B 1
H75B H 0.250906 0.462588 0.774148 0.071 Uiso 0.789(4) 1 calc R U P B 1
H75C H 0.308416 0.495152 0.801759 0.071 Uiso 0.789(4) 1 calc R U P B 1
O9' O 0.2112(4) 0.4547(6) 0.7687(5) 0.078(4) Uani 0.211(4) 1 d D U P B 2
N1' N 0.2835(4) 0.4204(8) 0.7699(5) 0.043(3) Uani 0.211(4) 1 d D U P B 2
C73' C 0.2337(6) 0.4210(11) 0.7531(7) 0.090(6) Uani 0.211(4) 1 d D U P B 2
H73' H 0.212795 0.392418 0.725981 0.107 Uiso 0.211(4) 1 calc R U P B 2
C74' C 0.3118(11) 0.3759(17) 0.7554(12) 0.140(10) Uani 0.211(4) 1 d D U P B 2
H74D H 0.301041 0.326279 0.753990 0.210 Uiso 0.211(4) 1 calc R U P B 2
H74E H 0.349147 0.380230 0.778208 0.210 Uiso 0.211(4) 1 calc R U P B 2
H74F H 0.304474 0.390829 0.724009 0.210 Uiso 0.211(4) 1 calc R U P B 2
C75' C 0.3218(11) 0.4668(14) 0.8076(8) 0.161(13) Uani 0.211(4) 1 d D U P B 2
H75D H 0.317341 0.515698 0.795717 0.241 Uiso 0.211(4) 1 calc R U P B 2
H75E H 0.356947 0.450273 0.817569 0.241 Uiso 0.211(4) 1 calc R U P B 2
H75F H 0.316573 0.465571 0.834649 0.241 Uiso 0.211(4) 1 calc R U P B 2
O10 O 0.43189(6) 0.58109(10) 0.79994(5) 0.0361(4) Uani 1 1 d . . . . .
N2 N 0.45330(8) 0.67898(12) 0.84522(7) 0.0393(5) Uani 1 1 d . . . . .
C76 C 0.46457(8) 0.62434(13) 0.82738(8) 0.0318(5) Uani 1 1 d . . . . .
H76 H 0.499798 0.617616 0.836014 0.038 Uiso 1 1 calc R U . . .
C77 C 0.49268(10) 0.72827(16) 0.87722(10) 0.0507(8) Uani 1 1 d . . . . .
H77A H 0.496785 0.724268 0.908644 0.076 Uiso 1 1 calc R U . . .
H77B H 0.482211 0.776887 0.865345 0.076 Uiso 1 1 calc R U . . .
H77C H 0.525790 0.717112 0.879385 0.076 Uiso 1 1 calc R U . . .
C78 C 0.40079(11) 0.69024(19) 0.83508(11) 0.0597(9) Uani 1 1 d . . . . .
H78A H 0.385424 0.730902 0.813643 0.090 Uiso 1 1 calc R U . . .
H78B H 0.401448 0.699871 0.864642 0.090 Uiso 1 1 calc R U . . .
H78C H 0.379931 0.647579 0.820092 0.090 Uiso 1 1 calc R U . . .
O11 O 0.38613(5) 0.24150(8) 0.62880(5) 0.0213(3) Uani 1 1 d . . . . .
N3 N 0.37747(7) 0.14749(10) 0.58217(7) 0.0294(4) Uani 1 1 d . . . . .
C79 C 0.40355(8) 0.20003(11) 0.61036(7) 0.0237(4) Uani 1 1 d . . . . .
H79 H 0.438186 0.207416 0.617415 0.028 Uiso 1 1 calc R U . . .
C80 C 0.40052(11) 0.10219(16) 0.56205(11) 0.0483(7) Uani 1 1 d . . . . .
H80A H 0.379387 0.104187 0.527417 0.072 Uiso 1 1 calc R U . . .
H80B H 0.401902 0.053075 0.572622 0.072 Uiso 1 1 calc R U . . .
H80C H 0.435837 0.118758 0.572539 0.072 Uiso 1 1 calc R U . . .
C81 C 0.32687(10) 0.12692(15) 0.57408(9) 0.0407(6) Uani 1 1 d . . . . .
H81A H 0.331293 0.100033 0.601417 0.061 Uiso 1 1 calc R U . . .
H81B H 0.309024 0.097189 0.545635 0.061 Uiso 1 1 calc R U . . .
H81C H 0.306113 0.169634 0.569711 0.061 Uiso 1 1 calc R U . . .
O12 O 0.20155(14) 0.49813(17) 0.51714(11) 0.0973(10) Uani 1 1 d . . . . .
N4 N 0.23578(12) 0.43984(18) 0.58704(11) 0.0730(8) Uani 1 1 d . . . . .
C82 C 0.23868(17) 0.4803(2) 0.55598(15) 0.0702(10) Uani 1 1 d . . . . .
H82 H 0.272117 0.497334 0.564075 0.084 Uiso 1 1 calc R U . . .
C83 C 0.18634(16) 0.4137(3) 0.57872(16) 0.0882(13) Uani 1 1 d . . . . .
H83A H 0.179479 0.366606 0.563880 0.132 Uiso 1 1 calc R U . . .
H83B H 0.158619 0.446577 0.557712 0.132 Uiso 1 1 calc R U . . .
H83C H 0.187440 0.410130 0.608920 0.132 Uiso 1 1 calc R U . . .
C84 C 0.28217(14) 0.4214(2) 0.63146(14) 0.0726(10) Uani 1 1 d . . . . .
H84A H 0.312444 0.444585 0.633305 0.109 Uiso 1 1 calc R U . . .
H84B H 0.287020 0.369669 0.633219 0.109 Uiso 1 1 calc R U . . .
H84C H 0.278385 0.437387 0.657865 0.109 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
Mg1 O2 1.9186(15) . ?
Mg1 O6 1.9386(15) . ?
Mg1 O4 2.0055(16) 2_656 ?
Mg1 O10 2.0174(18) . ?
Mg1 O9 2.221(2) . ?
Mg2 O7 1.8957(15) . ?
Mg2 O3 1.9015(15) . ?
Mg2 O8 1.9345(15) 2_656 ?
Mg2 O11 1.9885(15) . ?
Mg2 C79 2.855(2) . ?
Mg2 P2 3.0698(8) 2_656 ?
Mg2 P1 3.1537(8) . ?
P1 O4 1.5006(15) . ?
P1 O2 1.5032(14) . ?
P1 O3 1.5146(14) . ?
P1 O1 1.6305(14) . ?
P2 O6 1.4918(15) . ?
P2 O8 1.5091(15) . ?
P2 O7 1.5102(14) . ?
P2 O5 1.6279(13) . ?
O1 C1 1.379(2) . ?
O5 C37 1.381(2) . ?
C1 C2 1.396(3) . ?
C1 C6 1.398(3) . ?
C2 C3 1.388(3) . ?
C2 C7 1.525(3) . ?
C3 C4 1.396(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.386(3) . ?
C4 C20 1.538(3) . ?
C5 C6 1.396(3) . ?
C5 H5 0.9500 . ?
C6 C24 1.520(3) . ?
C7 C8 1.517(3) . ?
C7 C14 1.517(3) . ?
C7 H7 1.0000 . ?
C8 C9 1.383(3) . ?
C8 C13 1.390(3) . ?
C9 C10 1.376(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.379(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.361(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.378(3) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 C15 1.380(3) . ?
C14 C19 1.388(3) . ?
C15 C16 1.391(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.370(5) . ?
C16 H16 0.9500 . ?
C17 C18 1.357(5) . ?
C17 H17 0.9500 . ?
C18 C19 1.391(4) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 C21' 1.345(16) . ?
C20 C22 1.490(4) . ?
C20 C21 1.541(4) . ?
C20 C23' 1.564(14) . ?
C20 C23 1.563(4) . ?
C20 C22' 1.710(15) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C22' H22D 0.9800 . ?
C22' H22E 0.9800 . ?
C22' H22F 0.9800 . ?
C23' H23D 0.9800 . ?
C23' H23E 0.9800 . ?
C23' H23F 0.9800 . ?
C21' H21D 0.9800 . ?
C21' H21E 0.9800 . ?
C21' H21F 0.9800 . ?
C24 C31 1.519(3) . ?
C24 C25 1.532(3) . ?
C24 H24 1.0000 . ?
C25 C26 1.387(3) . ?
C25 C30 1.396(3) . ?
C26 C27 1.389(3) . ?
C26 H26 0.9500 . ?
C27 C28 1.379(4) . ?
C27 H27 0.9500 . ?
C28 C29 1.382(4) . ?
C28 H28 0.9500 . ?
C29 C30 1.379(3) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C32 1.391(3) . ?
C31 C36 1.392(3) . ?
C32 C33 1.393(3) . ?
C32 H32 0.9500 . ?
C33 C34 1.384(4) . ?
C33 H33 0.9500 . ?
C34 C35 1.381(4) . ?
C34 H34 0.9500 . ?
C35 C36 1.388(3) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 C42 1.390(3) . ?
C37 C38 1.396(3) . ?
C38 C39 1.387(3) . ?
C38 C43 1.523(3) . ?
C39 C40 1.397(3) . ?
C39 H39 0.9500 . ?
C40 C41 1.392(3) . ?
C40 C56 1.539(3) . ?
C41 C42 1.391(3) . ?
C41 H41 0.9500 . ?
C42 C60 1.526(3) . ?
C43 C50 1.521(3) . ?
C43 C44 1.521(3) . ?
C43 H43 1.0000 . ?
C44 C45 1.386(3) . ?
C44 C49 1.387(3) . ?
C45 C46 1.383(3) . ?
C45 H45 0.9500 . ?
C46 C47 1.374(4) . ?
C46 H46 0.9500 . ?
C47 C48 1.371(4) . ?
C47 H47 0.9500 . ?
C48 C49 1.396(3) . ?
C48 H48 0.9500 . ?
C49 H49 0.9500 . ?
C50 C51 1.391(3) . ?
C50 C55 1.394(3) . ?
C51 C52 1.383(3) . ?
C51 H51 0.9500 . ?
C52 C53 1.381(3) . ?
C52 H52 0.9500 . ?
C53 C54 1.381(4) . ?
C53 H53 0.9500 . ?
C54 C55 1.388(3) . ?
C54 H54 0.9500 . ?
C55 H55 0.9500 . ?
C56 C57 1.527(3) . ?
C56 C59 1.531(3) . ?
C56 C58 1.535(3) . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 C67 1.524(3) . ?
C60 C61 1.529(3) . ?
C60 H60 1.0000 . ?
C61 C62 1.375(3) . ?
C61 C66 1.389(3) . ?
C62 C63 1.380(4) . ?
C62 H62 0.9500 . ?
C63 C64 1.364(4) . ?
C63 H63 0.9500 . ?
C64 C65 1.360(4) . ?
C64 H64 0.9500 . ?
C65 C66 1.385(3) . ?
C65 H65 0.9500 . ?
C66 H66 0.9500 . ?
C67 C72 1.385(3) . ?
C67 C68 1.388(3) . ?
C68 C69 1.390(4) . ?
C68 H68 0.9500 . ?
C69 C70 1.370(5) . ?
C69 H69 0.9500 . ?
C70 C71 1.356(5) . ?
C70 H70 0.9500 . ?
C71 C72 1.402(4) . ?
C71 H71 0.9500 . ?
C72 H72 0.9500 . ?
O9 C73 1.226(3) . ?
N1 C73 1.326(5) . ?
N1 C74 1.454(5) . ?
N1 C75 1.456(5) . ?
C73 H73 0.9500 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
O9' C73' 1.213(15) . ?
N1' C73' 1.298(14) . ?
N1' C74' 1.437(16) . ?
N1' C75' 1.468(16) . ?
C73' H73' 0.9500 . ?
C74' H74D 0.9800 . ?
C74' H74E 0.9800 . ?
C74' H74F 0.9800 . ?
C75' H75D 0.9800 . ?
C75' H75E 0.9800 . ?
C75' H75F 0.9800 . ?
O10 C76 1.236(3) . ?
N2 C76 1.311(3) . ?
N2 C77 1.443(3) . ?
N2 C78 1.446(3) . ?
C76 H76 0.9500 . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
O11 C79 1.255(3) . ?
N3 C79 1.305(3) . ?
N3 C81 1.451(3) . ?
N3 C80 1.453(3) . ?
C79 H79 0.9500 . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
O12 C82 1.234(5) . ?
N4 C82 1.313(5) . ?
N4 C83 1.447(5) . ?
N4 C84 1.450(5) . ?
C82 H82 0.9500 . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Mg1 O6 106.88(7) . . ?
O2 Mg1 O4 109.09(7) . 2_656 ?
O6 Mg1 O4 100.52(7) . 2_656 ?
O2 Mg1 O10 106.10(7) . . ?
O6 Mg1 O10 140.31(8) . . ?
O4 Mg1 O10 88.91(7) 2_656 . ?
O2 Mg1 O9 95.71(7) . . ?
O6 Mg1 O9 80.88(7) . . ?
O4 Mg1 O9 153.30(7) 2_656 . ?
O10 Mg1 O9 74.44(7) . . ?
O7 Mg2 O3 110.11(7) . . ?
O7 Mg2 O8 112.42(7) . 2_656 ?
O3 Mg2 O8 115.01(7) . 2_656 ?
O7 Mg2 O11 111.95(7) . . ?
O3 Mg2 O11 110.75(6) . . ?
O8 Mg2 O11 95.96(6) 2_656 . ?
O7 Mg2 C79 123.94(7) . . ?
O3 Mg2 C79 116.29(6) . . ?
O8 Mg2 C79 74.37(6) 2_656 . ?
O11 Mg2 C79 21.97(6) . . ?
O7 Mg2 P2 105.28(5) . 2_656 ?
O3 Mg2 P2 99.06(5) . 2_656 ?
O8 Mg2 P2 23.54(4) 2_656 2_656 ?
O11 Mg2 P2 118.81(5) . 2_656 ?
C79 Mg2 P2 96.90(5) . 2_656 ?
O7 Mg2 P1 94.14(5) . . ?
O3 Mg2 P1 20.04(4) . . ?
O8 Mg2 P1 113.21(5) 2_656 . ?
O11 Mg2 P1 129.76(5) . . ?
C79 Mg2 P1 136.18(5) . . ?
P2 Mg2 P1 92.24(2) 2_656 . ?
O4 P1 O2 114.20(8) . . ?
O4 P1 O3 114.02(8) . . ?
O2 P1 O3 112.87(8) . . ?
O4 P1 O1 108.18(8) . . ?
O2 P1 O1 104.74(8) . . ?
O3 P1 O1 101.42(7) . . ?
O4 P1 Mg2 111.09(6) . . ?
O2 P1 Mg2 93.65(6) . . ?
O3 P1 Mg2 25.48(5) . . ?
O1 P1 Mg2 124.15(5) . . ?
O6 P2 O8 113.60(9) . . ?
O6 P2 O7 113.28(8) . . ?
O8 P2 O7 112.47(9) . . ?
O6 P2 O5 104.60(8) . . ?
O8 P2 O5 106.72(8) . . ?
O7 P2 O5 105.23(7) . . ?
O6 P2 Mg2 92.91(6) . 2_656 ?
O8 P2 Mg2 30.79(6) . 2_656 ?
O7 P2 Mg2 103.79(6) . 2_656 ?
O5 P2 Mg2 136.31(5) . 2_656 ?
C1 O1 P1 129.40(12) . . ?
P1 O2 Mg1 150.01(10) . . ?
P1 O3 Mg2 134.48(9) . . ?
P1 O4 Mg1 138.60(9) . 2_656 ?
C37 O5 P2 124.53(11) . . ?
P2 O6 Mg1 142.77(9) . . ?
P2 O7 Mg2 149.78(10) . . ?
P2 O8 Mg2 125.67(9) . 2_656 ?
O1 C1 C2 118.85(16) . . ?
O1 C1 C6 119.29(16) . . ?
C2 C1 C6 121.37(17) . . ?
C3 C2 C1 118.16(17) . . ?
C3 C2 C7 121.92(17) . . ?
C1 C2 C7 119.82(17) . . ?
C2 C3 C4 122.61(18) . . ?
C2 C3 H3 118.7 . . ?
C4 C3 H3 118.7 . . ?
C5 C4 C3 117.26(18) . . ?
C5 C4 C20 122.03(18) . . ?
C3 C4 C20 120.70(18) . . ?
C4 C5 C6 122.63(18) . . ?
C4 C5 H5 118.7 . . ?
C6 C5 H5 118.7 . . ?
C5 C6 C1 117.93(17) . . ?
C5 C6 C24 121.97(16) . . ?
C1 C6 C24 120.09(16) . . ?
C8 C7 C14 111.99(16) . . ?
C8 C7 C2 113.00(16) . . ?
C14 C7 C2 111.44(16) . . ?
C8 C7 H7 106.6 . . ?
C14 C7 H7 106.6 . . ?
C2 C7 H7 106.6 . . ?
C9 C8 C13 117.9(2) . . ?
C9 C8 C7 122.94(19) . . ?
C13 C8 C7 119.08(19) . . ?
C10 C9 C8 120.5(2) . . ?
C10 C9 H9 119.8 . . ?
C8 C9 H9 119.8 . . ?
C9 C10 C11 120.8(3) . . ?
C9 C10 H10 119.6 . . ?
C11 C10 H10 119.6 . . ?
C12 C11 C10 119.4(2) . . ?
C12 C11 H11 120.3 . . ?
C10 C11 H11 120.3 . . ?
C11 C12 C13 120.2(2) . . ?
C11 C12 H12 119.9 . . ?
C13 C12 H12 119.9 . . ?
C12 C13 C8 121.1(2) . . ?
C12 C13 H13 119.4 . . ?
C8 C13 H13 119.4 . . ?
C15 C14 C19 117.6(2) . . ?
C15 C14 C7 119.2(2) . . ?
C19 C14 C7 123.1(2) . . ?
C14 C15 C16 121.4(3) . . ?
C14 C15 H15 119.3 . . ?
C16 C15 H15 119.3 . . ?
C17 C16 C15 120.0(3) . . ?
C17 C16 H16 120.0 . . ?
C15 C16 H16 120.0 . . ?
C18 C17 C16 119.4(3) . . ?
C18 C17 H17 120.3 . . ?
C16 C17 H17 120.3 . . ?
C17 C18 C19 121.1(3) . . ?
C17 C18 H18 119.4 . . ?
C19 C18 H18 119.4 . . ?
C14 C19 C18 120.4(3) . . ?
C14 C19 H19 119.8 . . ?
C18 C19 H19 119.8 . . ?
C21' C20 C4 115.0(7) . . ?
C22 C20 C4 110.8(2) . . ?
C22 C20 C21 109.4(2) . . ?
C4 C20 C21 110.29(18) . . ?
C21' C20 C23' 122.0(12) . . ?
C4 C20 C23' 107.0(6) . . ?
C22 C20 C23 110.0(2) . . ?
C4 C20 C23 111.53(19) . . ?
C21 C20 C23 104.7(2) . . ?
C21' C20 C22' 108.5(12) . . ?
C4 C20 C22' 106.8(5) . . ?
C23' C20 C22' 94.8(10) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C20 C22' H22D 109.5 . . ?
C20 C22' H22E 109.5 . . ?
H22D C22' H22E 109.5 . . ?
C20 C22' H22F 109.5 . . ?
H22D C22' H22F 109.5 . . ?
H22E C22' H22F 109.5 . . ?
C20 C23' H23D 109.5 . . ?
C20 C23' H23E 109.5 . . ?
H23D C23' H23E 109.5 . . ?
C20 C23' H23F 109.5 . . ?
H23D C23' H23F 109.5 . . ?
H23E C23' H23F 109.5 . . ?
C20 C21' H21D 109.5 . . ?
C20 C21' H21E 109.5 . . ?
H21D C21' H21E 109.5 . . ?
C20 C21' H21F 109.5 . . ?
H21D C21' H21F 109.5 . . ?
H21E C21' H21F 109.5 . . ?
C31 C24 C6 112.40(16) . . ?
C31 C24 C25 113.10(16) . . ?
C6 C24 C25 113.42(16) . . ?
C31 C24 H24 105.7 . . ?
C6 C24 H24 105.7 . . ?
C25 C24 H24 105.7 . . ?
C26 C25 C30 118.14(19) . . ?
C26 C25 C24 122.37(18) . . ?
C30 C25 C24 119.26(18) . . ?
C25 C26 C27 120.8(2) . . ?
C25 C26 H26 119.6 . . ?
C27 C26 H26 119.6 . . ?
C28 C27 C26 120.4(2) . . ?
C28 C27 H27 119.8 . . ?
C26 C27 H27 119.8 . . ?
C27 C28 C29 119.3(2) . . ?
C27 C28 H28 120.4 . . ?
C29 C28 H28 120.4 . . ?
C30 C29 C28 120.5(2) . . ?
C30 C29 H29 119.7 . . ?
C28 C29 H29 119.7 . . ?
C29 C30 C25 120.9(2) . . ?
C29 C30 H30 119.6 . . ?
C25 C30 H30 119.6 . . ?
C32 C31 C36 118.7(2) . . ?
C32 C31 C24 122.43(18) . . ?
C36 C31 C24 118.86(19) . . ?
C31 C32 C33 120.6(2) . . ?
C31 C32 H32 119.7 . . ?
C33 C32 H32 119.7 . . ?
C34 C33 C32 119.8(2) . . ?
C34 C33 H33 120.1 . . ?
C32 C33 H33 120.1 . . ?
C35 C34 C33 120.2(2) . . ?
C35 C34 H34 119.9 . . ?
C33 C34 H34 119.9 . . ?
C34 C35 C36 119.9(2) . . ?
C34 C35 H35 120.1 . . ?
C36 C35 H35 120.1 . . ?
C35 C36 C31 120.8(2) . . ?
C35 C36 H36 119.6 . . ?
C31 C36 H36 119.6 . . ?
O5 C37 C42 118.53(16) . . ?
O5 C37 C38 119.78(16) . . ?
C42 C37 C38 121.34(17) . . ?
C39 C38 C37 118.22(17) . . ?
C39 C38 C43 122.58(17) . . ?
C37 C38 C43 119.09(17) . . ?
C38 C39 C40 122.40(18) . . ?
C38 C39 H39 118.8 . . ?
C40 C39 H39 118.8 . . ?
C41 C40 C39 117.32(18) . . ?
C41 C40 C56 122.14(18) . . ?
C39 C40 C56 120.54(18) . . ?
C42 C41 C40 122.25(18) . . ?
C42 C41 H41 118.9 . . ?
C40 C41 H41 118.9 . . ?
C37 C42 C41 118.43(17) . . ?
C37 C42 C60 119.64(17) . . ?
C41 C42 C60 121.55(17) . . ?
C50 C43 C44 112.72(16) . . ?
C50 C43 C38 112.59(16) . . ?
C44 C43 C38 113.25(16) . . ?
C50 C43 H43 105.8 . . ?
C44 C43 H43 105.8 . . ?
C38 C43 H43 105.8 . . ?
C45 C44 C49 118.8(2) . . ?
C45 C44 C43 118.06(19) . . ?
C49 C44 C43 123.10(19) . . ?
C46 C45 C44 121.2(2) . . ?
C46 C45 H45 119.4 . . ?
C44 C45 H45 119.4 . . ?
C47 C46 C45 119.7(2) . . ?
C47 C46 H46 120.1 . . ?
C45 C46 H46 120.1 . . ?
C48 C47 C46 120.0(2) . . ?
C48 C47 H47 120.0 . . ?
C46 C47 H47 120.0 . . ?
C47 C48 C49 120.7(2) . . ?
C47 C48 H48 119.6 . . ?
C49 C48 H48 119.6 . . ?
C44 C49 C48 119.6(2) . . ?
C44 C49 H49 120.2 . . ?
C48 C49 H49 120.2 . . ?
C51 C50 C55 118.18(19) . . ?
C51 C50 C43 118.01(18) . . ?
C55 C50 C43 123.81(18) . . ?
C52 C51 C50 121.4(2) . . ?
C52 C51 H51 119.3 . . ?
C50 C51 H51 119.3 . . ?
C53 C52 C51 119.7(2) . . ?
C53 C52 H52 120.2 . . ?
C51 C52 H52 120.2 . . ?
C52 C53 C54 120.0(2) . . ?
C52 C53 H53 120.0 . . ?
C54 C53 H53 120.0 . . ?
C53 C54 C55 120.2(2) . . ?
C53 C54 H54 119.9 . . ?
C55 C54 H54 119.9 . . ?
C54 C55 C50 120.5(2) . . ?
C54 C55 H55 119.7 . . ?
C50 C55 H55 119.7 . . ?
C57 C56 C59 109.8(2) . . ?
C57 C56 C58 108.55(19) . . ?
C59 C56 C58 107.6(2) . . ?
C57 C56 C40 108.69(18) . . ?
C59 C56 C40 111.55(18) . . ?
C58 C56 C40 110.56(18) . . ?
C56 C57 H57A 109.5 . . ?
C56 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C56 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C56 C58 H58A 109.5 . . ?
C56 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C56 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C56 C59 H59A 109.5 . . ?
C56 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C56 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C67 C60 C42 111.82(16) . . ?
C67 C60 C61 112.86(16) . . ?
C42 C60 C61 111.13(16) . . ?
C67 C60 H60 106.9 . . ?
C42 C60 H60 106.9 . . ?
C61 C60 H60 106.9 . . ?
C62 C61 C66 116.9(2) . . ?
C62 C61 C60 123.09(19) . . ?
C66 C61 C60 120.01(19) . . ?
C61 C62 C63 121.0(3) . . ?
C61 C62 H62 119.5 . . ?
C63 C62 H62 119.5 . . ?
C64 C63 C62 121.5(3) . . ?
C64 C63 H63 119.3 . . ?
C62 C63 H63 119.3 . . ?
C65 C64 C63 118.6(2) . . ?
C65 C64 H64 120.7 . . ?
C63 C64 H64 120.7 . . ?
C64 C65 C66 120.5(2) . . ?
C64 C65 H65 119.8 . . ?
C66 C65 H65 119.8 . . ?
C65 C66 C61 121.5(2) . . ?
C65 C66 H66 119.2 . . ?
C61 C66 H66 119.2 . . ?
C72 C67 C68 118.1(2) . . ?
C72 C67 C60 119.7(2) . . ?
C68 C67 C60 122.2(2) . . ?
C67 C68 C69 120.6(3) . . ?
C67 C68 H68 119.7 . . ?
C69 C68 H68 119.7 . . ?
C70 C69 C68 120.4(3) . . ?
C70 C69 H69 119.8 . . ?
C68 C69 H69 119.8 . . ?
C71 C70 C69 119.9(3) . . ?
C71 C70 H70 120.1 . . ?
C69 C70 H70 120.1 . . ?
C70 C71 C72 120.5(3) . . ?
C70 C71 H71 119.8 . . ?
C72 C71 H71 119.8 . . ?
C67 C72 C71 120.4(3) . . ?
C67 C72 H72 119.8 . . ?
C71 C72 H72 119.8 . . ?
C73 O9 Mg1 122.26(19) . . ?
C73 N1 C74 121.6(4) . . ?
C73 N1 C75 121.1(3) . . ?
C74 N1 C75 117.2(4) . . ?
O9 C73 N1 124.6(3) . . ?
O9 C73 H73 117.7 . . ?
N1 C73 H73 117.7 . . ?
N1 C74 H74A 109.5 . . ?
N1 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
N1 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
N1 C75 H75A 109.5 . . ?
N1 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
N1 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C73' N1' C74' 127.5(19) . . ?
C73' N1' C75' 125.7(19) . . ?
C74' N1' C75' 106.8(18) . . ?
O9' C73' N1' 126.1(19) . . ?
O9' C73' H73' 116.9 . . ?
N1' C73' H73' 116.9 . . ?
N1' C74' H74D 109.5 . . ?
N1' C74' H74E 109.5 . . ?
H74D C74' H74E 109.5 . . ?
N1' C74' H74F 109.5 . . ?
H74D C74' H74F 109.5 . . ?
H74E C74' H74F 109.5 . . ?
N1' C75' H75D 109.5 . . ?
N1' C75' H75E 109.5 . . ?
H75D C75' H75E 109.5 . . ?
N1' C75' H75F 109.5 . . ?
H75D C75' H75F 109.5 . . ?
H75E C75' H75F 109.5 . . ?
C76 O10 Mg1 125.81(15) . . ?
C76 N2 C77 121.9(2) . . ?
C76 N2 C78 120.8(2) . . ?
C77 N2 C78 117.3(2) . . ?
O10 C76 N2 123.6(2) . . ?
O10 C76 H76 118.2 . . ?
N2 C76 H76 118.2 . . ?
N2 C77 H77A 109.5 . . ?
N2 C77 H77B 109.5 . . ?
H77A C77 H77B 109.5 . . ?
N2 C77 H77C 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
N2 C78 H78A 109.5 . . ?
N2 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
N2 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C79 O11 Mg2 121.69(13) . . ?
C79 N3 C81 121.34(19) . . ?
C79 N3 C80 121.1(2) . . ?
C81 N3 C80 117.2(2) . . ?
O11 C79 N3 124.6(2) . . ?
O11 C79 Mg2 36.35(9) . . ?
N3 C79 Mg2 160.13(16) . . ?
O11 C79 H79 117.7 . . ?
N3 C79 H79 117.7 . . ?
Mg2 C79 H79 81.6 . . ?
N3 C80 H80A 109.5 . . ?
N3 C80 H80B 109.5 . . ?
H80A C80 H80B 109.5 . . ?
N3 C80 H80C 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
N3 C81 H81A 109.5 . . ?
N3 C81 H81B 109.5 . . ?
H81A C81 H81B 109.5 . . ?
N3 C81 H81C 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C82 N4 C83 121.4(4) . . ?
C82 N4 C84 120.8(3) . . ?
C83 N4 C84 117.9(3) . . ?
O12 C82 N4 125.4(4) . . ?
O12 C82 H82 117.3 . . ?
N4 C82 H82 117.3 . . ?
N4 C83 H83A 109.5 . . ?
N4 C83 H83B 109.5 . . ?
H83A C83 H83B 109.5 . . ?
N4 C83 H83C 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
N4 C84 H84A 109.5 . . ?
N4 C84 H84B 109.5 . . ?
H84A C84 H84B 109.5 . . ?
N4 C84 H84C 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C76 H76 O4 0.95 2.32 2.894(3) 118.3 2_656
C79 H79 O8 0.95 2.42 2.986(2) 118.1 2_656
C81 H81B O12 0.98 2.63 3.555(4) 157.8 7_556
C84 H84A O1 0.98 2.52 3.487(4) 168.8 .

_refine_diff_density_max         0.640
_refine_diff_density_min         -0.656
_refine_diff_density_rms         0.061

####################################################################### 
# 
# 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_aj0270
_database_code_depnum_ccdc_archive 'CCDC 1866874'
loop_
_audit_author_name
_audit_author_address
'PANKAJ KALITA'
;Tata Institute of Fundamental Research, Hyderabad
India
;
_audit_update_record             
;
2019-04-29 deposited with the CCDC.	2019-05-16 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT602_aj0270              
;
PROBLEM: VERY LARGE Solvent Accessible VOID(S) in Structure        ! Info 
RESPONSE: The SQUEEZE/PLATON procedure was applied to treat ca. 100
disordered water molecules per unit cell as diffuse contributions 
to the overall scattering without specific atom positions.
;
_vrf_PLAT220_aj0270              
;
PROBLEM: Non-Solvent  Resd 1  C   Ueq(max)/Ueq(min) Range        3.8 Ratio 
RESPONSE: There are very different functional groups/molecules present in 
this structure (rigid aromatic rings, and central tBu carbon atoms and 
flexible tBu methyl carbon atoms, lattice water, coordinated water, 
disordered functional groups).
;
_vrf_PLAT221_aj0270              
;
PROBLEM: Solv./Anion  Resd 2  C   Ueq(max)/Ueq(min) Range        4.8 Ratio 
RESPONSE: See response to PLAT220.
;
_vrf_PLAT049_aj0270              
;
PROBLEM: Calculated Density Less Than 1.0 gcm-3 ......... 0.9846 Check
RESPONSE: See response to PLAT602.
;
_vrf_PLAT420_aj0270              
;
PROBLEM: D-H Without Acceptor       O5       --H5O            Please Check 
RESPONSE: All water hydrogen atoms were located and refined in idealised
geometries with DFIX for O-H and H H distances. The respective H positions
might constitute only one of several potential atom positions around the 
respective pivot oxygen atom.
;
_vrf_PLAT417_aj0270              
;
PROBLEM: Short Inter D-H..H-D H9P ..H20P                      2.08 Ang. 
RESPONSE: All water hydrogen atoms were located and refined in idealised
geometries with DFIX for O-H and H H distances. The respective H positions
might constitute only one of several potential atom positions around the 
respective pivot oxygen atom.
;
_vrf_PLAT223_aj0270              
;
PROBLEM: Solv./Anion  Resd 2  H   Ueq(max)/Ueq(min) Range        5.1 Ratio 
RESPONSE: There are very different functional groups/molecules present in 
this structure (rigid aromatic rings, flexible tBu methyl protons, 
lattice water, coordinated water, disordered functional groups).
;
_vrf_PLAT241_aj0270              
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of        C69 Check 
RESPONSE: These are meta carbon atom of phenyl substituents. Due to the 
high symmetry of the structure they constitute three or four atoms, 
respectively, in the grown molecular structure which might exhibit a 
small rotational movement affecting not all phenyl carbon atoms equally.
;
_vrf_PLAT242_aj0270              
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of        C20 Check 
RESPONSE: This is the central carbon atom of a tBu functional group.
;
_vrf_PLAT340_aj0270              
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.00634 Ang.  
RESPONSE: This is a very large/almost macromolecular structure with very 
different functional groups and disorder problems.
;
_vrf_PLAT906_aj0270              
;
PROBLEM: Large K Value in the Analysis of Variance ......     19.785 Check 
RESPONSE: The K value is large only for the weakest fractions of 
reflections with Fc/Fcmax lower than 0.009.
;
_vrf_PLAT976_aj0270              
;
PROBLEM: Check Calcd Resid. Dens.  1.01A   From O16            -0.41 eA-3  
RESPONSE: All water hydrogen atoms were located and refined in idealised
geometries with DFIX for O-H and H H distances. The respective H positions
might constitute only one of several potential atom positions around the 
respective pivot oxygen atom.
;
_vrf_PLAT977_aj0270              
;
PROBLEM: Check Negative Difference Density on H9O              -0.45 eA-3  
RESPONSE: All water hydrogen atoms were located and refined in idealised
geometries with DFIX for O-H and H H distances. The respective H positions
might constitute only one of several potential atom positions around the 
respective pivot oxygen atom.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C288 H354 Cl2 Mg9 O77 P8'
_chemical_formula_weight         5585.14

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.0486 0.0363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      tetragonal
_space_group_IT_number           85
_space_group_name_H-M_alt        'P 4/n'
_space_group_name_Hall           '-P 4a'

_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'
'-y+1/2, x, z'
'y, -x+1/2, z'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'y-1/2, -x, -z'
'-y, x-1/2, -z'

_cell_length_a                   29.2437(5)
_cell_length_b                   29.2437(5)
_cell_length_c                   22.0280(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     18838.2(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    20346
_cell_measurement_theta_min      2.6690
_cell_measurement_theta_max      27.0670

_exptl_crystal_description       cube
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.985
_exptl_crystal_F_000             5920
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.227
_exptl_crystal_size_mid          0.196
_exptl_crystal_size_min          0.168
_exptl_absorpt_coefficient_mu    0.129
_shelx_estimated_absorpt_T_min   0.971
_shelx_estimated_absorpt_T_max   0.979
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.00907
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.29d (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            139116
_diffrn_reflns_av_unetI/netI     0.0775
_diffrn_reflns_av_R_equivalents  0.0945
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.676
_diffrn_reflns_theta_max         26.500
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             19503
_reflns_number_gt                13372
_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_cell_refinement       'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'

_refine_special_details          
;
The SQUEEZE/PLATON procedure yielded total void volume and electron 
count of 5503.0Å³ and 1849 e, respectively. This would fit roughly 
100 water molecules per unit cell and approximately five water per Mg 
in addition to the ones, which are coordinated.
The fractions of solvent were treated as diffuse contributions 
to the overall scattering without specific atom positions.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1034P)²+33.9425P] 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         19503
_refine_ls_number_parameters     976
_refine_ls_number_restraints     159
_refine_ls_R_factor_all          0.1184
_refine_ls_R_factor_gt           0.0829
_refine_ls_wR_factor_ref         0.2286
_refine_ls_wR_factor_gt          0.2124
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      1.029
_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
Mg1 Mg 0.89126(4) 0.66650(4) 0.58542(5) 0.0209(3) Uani 1 1 d . . . . .
P1 P 0.81294(3) 0.60911(3) 0.51658(4) 0.0187(2) Uani 1 1 d . . . . .
O1 O 0.85033(8) 0.57680(8) 0.48191(10) 0.0228(5) Uani 1 1 d . . . . .
O2 O 0.83928(8) 0.65309(8) 0.52737(10) 0.0201(5) Uani 1 1 d . . . . .
O3 O 0.77270(8) 0.61372(8) 0.47445(10) 0.0223(5) Uani 1 1 d . . . . .
O4 O 0.80066(8) 0.58656(8) 0.57695(10) 0.0218(5) Uani 1 1 d . . . . .
O5 O 0.92570(9) 0.60656(9) 0.55355(12) 0.0285(6) Uani 1 1 d D . . . .
H5O H 0.9374(14) 0.5835(11) 0.5795(15) 0.043 Uiso 1 1 d D U . . .
H5P H 0.9061(12) 0.5916(12) 0.5259(15) 0.043 Uiso 1 1 d D U . . .
O6 O 0.86087(9) 0.62830(9) 0.65311(11) 0.0255(6) Uani 1 1 d D . . . .
H6O H 0.8347(10) 0.6118(13) 0.6382(15) 0.038 Uiso 1 1 d D U . . .
H6P H 0.8519(12) 0.6371(13) 0.6926(10) 0.038 Uiso 1 1 d D U . . .
O7 O 0.85811(8) 0.72876(8) 0.61244(10) 0.0216(5) Uani 1 1 d D . . . .
H7O H 0.8274(7) 0.7311(13) 0.6011(18) 0.032 Uiso 1 1 d D U . . .
H7P H 0.8739(10) 0.7548(10) 0.5989(17) 0.032 Uiso 1 1 d D U . . .
O8 O 0.92824(9) 0.70008(9) 0.51916(11) 0.0247(5) Uani 1 1 d D . . . .
H8O H 0.9191(14) 0.7288(8) 0.5045(16) 0.037 Uiso 1 1 d D U . . .
H8P H 0.9412(13) 0.6830(11) 0.4881(14) 0.037 Uiso 1 1 d D U . . .
O9 O 0.94396(8) 0.67794(9) 0.64337(11) 0.0241(5) Uani 1 1 d D . . . .
H9O H 0.9385(13) 0.6784(13) 0.6865(9) 0.036 Uiso 1 1 d D U . . .
H9P H 0.9631(12) 0.7040(10) 0.6375(15) 0.036 Uiso 1 1 d D U . . .
C1 C 0.83923(12) 0.54923(12) 0.43186(15) 0.0228(8) Uani 1 1 d . . . . .
C2 C 0.84206(12) 0.56686(13) 0.37402(16) 0.0273(8) Uani 1 1 d . . . . .
C3 C 0.83284(13) 0.53743(15) 0.32581(17) 0.0318(9) Uani 1 1 d . . . . .
H3 H 0.834620 0.548823 0.285493 0.038 Uiso 1 1 calc R U . . .
C4 C 0.82106(13) 0.49165(14) 0.33504(17) 0.0307(9) Uani 1 1 d . . . . .
C5 C 0.81728(13) 0.47576(14) 0.39387(18) 0.0314(9) Uani 1 1 d . . . . .
H5 H 0.807938 0.445085 0.400741 0.038 Uiso 1 1 calc R U . . .
C6 C 0.82684(12) 0.50370(13) 0.44305(16) 0.0234(8) Uani 1 1 d . . . . .
C7 C 0.85010(13) 0.61782(13) 0.36348(15) 0.0250(8) Uani 1 1 d . . . . .
H7 H 0.831206 0.633837 0.394772 0.030 Uiso 1 1 calc R U . . .
C8 C 0.89921(13) 0.63581(13) 0.37236(15) 0.0266(8) Uani 1 1 d . . . . .
C9 C 0.93571(14) 0.60890(14) 0.38984(18) 0.0320(9) Uani 1 1 d . . . . .
H9 H 0.931494 0.577112 0.396714 0.038 Uiso 1 1 calc R U . . .
C10 C 0.97902(15) 0.62869(15) 0.3974(2) 0.0388(10) Uani 1 1 d . . . . .
H10 H 1.004313 0.610019 0.408317 0.047 Uiso 1 1 calc R U . . .
C11 C 0.98515(16) 0.67478(15) 0.38922(18) 0.0381(10) Uani 1 1 d . . . . .
H11 H 1.014456 0.687999 0.395424 0.046 Uiso 1 1 calc R U . . .
C12 C 0.94881(15) 0.70202(14) 0.37197(18) 0.0355(10) Uani 1 1 d . . . . .
H12 H 0.952895 0.733890 0.365574 0.043 Uiso 1 1 calc R U . . .
C13 C 0.90669(15) 0.68214(14) 0.36425(17) 0.0332(9) Uani 1 1 d . . . . .
H13 H 0.881641 0.700956 0.352874 0.040 Uiso 1 1 calc R U . . .
C14 C 0.83093(13) 0.63310(14) 0.30245(17) 0.0294(8) Uani 1 1 d . . . . .
C15 C 0.85664(15) 0.63134(16) 0.24883(17) 0.0397(10) Uani 1 1 d . . . . .
H15 H 0.888077 0.623183 0.250037 0.048 Uiso 1 1 calc R U . . .
C16 C 0.83549(16) 0.64174(17) 0.19327(18) 0.0439(11) Uani 1 1 d . . . . .
H16 H 0.852552 0.639816 0.156662 0.053 Uiso 1 1 calc R U . . .
C17 C 0.79091(18) 0.65451(17) 0.1914(2) 0.0488(12) Uani 1 1 d . . . . .
H17 H 0.777062 0.661611 0.153582 0.059 Uiso 1 1 calc R U . . .
C18 C 0.76530(16) 0.65728(16) 0.2445(2) 0.0419(11) Uani 1 1 d . . . . .
H18 H 0.734076 0.666165 0.243107 0.050 Uiso 1 1 calc R U . . .
C19 C 0.78574(14) 0.64698(14) 0.29935(18) 0.0334(9) Uani 1 1 d . . . . .
H19 H 0.768430 0.649476 0.335700 0.040 Uiso 1 1 calc R U . . .
C20 C 0.80954(16) 0.46051(17) 0.2809(2) 0.0473(12) Uani 1 1 d . . . . .
C21 C 0.8326(3) 0.4785(3) 0.2221(3) 0.094(2) Uani 1 1 d . . . . .
H21A H 0.822306 0.509772 0.214077 0.141 Uiso 1 1 calc R U . . .
H21B H 0.865905 0.478226 0.227268 0.141 Uiso 1 1 calc R U . . .
H21C H 0.824223 0.458751 0.187930 0.141 Uiso 1 1 calc R U . . .
C22 C 0.7586(2) 0.4634(3) 0.2685(3) 0.092(3) Uani 1 1 d . . . . .
H22A H 0.749747 0.495404 0.262821 0.138 Uiso 1 1 calc R U . . .
H22B H 0.751311 0.446001 0.231641 0.138 Uiso 1 1 calc R U . . .
H22C H 0.741700 0.450483 0.302914 0.138 Uiso 1 1 calc R U . . .
C23 C 0.8269(3) 0.4125(2) 0.2904(3) 0.103(3) Uani 1 1 d . . . . .
H23A H 0.859909 0.413284 0.298106 0.154 Uiso 1 1 calc R U . . .
H23B H 0.811266 0.398708 0.325187 0.154 Uiso 1 1 calc R U . . .
H23C H 0.820878 0.394226 0.253915 0.154 Uiso 1 1 calc R U . . .
C24 C 0.82684(13) 0.48592(12) 0.50837(17) 0.0276(8) Uani 1 1 d . . . . .
H24 H 0.814144 0.511303 0.533695 0.033 Uiso 1 1 calc R U . . .
C25 C 0.79475(16) 0.44568(14) 0.51745(19) 0.0378(10) Uani 1 1 d . . . . .
C26 C 0.74684(16) 0.45424(16) 0.5163(2) 0.0427(11) Uani 1 1 d . . . . .
H26 H 0.735829 0.484406 0.509760 0.051 Uiso 1 1 calc R U . . .
C27 C 0.71667(19) 0.41908(18) 0.5245(2) 0.0563(13) Uani 1 1 d . . . . .
H27 H 0.684784 0.425307 0.524809 0.068 Uiso 1 1 calc R U . . .
C28 C 0.7316(2) 0.3749(2) 0.5322(4) 0.088(2) Uani 1 1 d . . . . .
H28 H 0.710335 0.350470 0.535397 0.105 Uiso 1 1 calc R U . . .
C29 C 0.7782(2) 0.3668(2) 0.5353(5) 0.109(3) Uani 1 1 d . . . . .
H29 H 0.788936 0.336867 0.543837 0.131 Uiso 1 1 calc R U . . .
C30 C 0.8092(2) 0.40150(18) 0.5261(3) 0.077(2) Uani 1 1 d . . . . .
H30 H 0.841033 0.394798 0.525705 0.092 Uiso 1 1 calc R U . . .
C31 C 0.87504(14) 0.47909(13) 0.52977(17) 0.0287(8) Uani 1 1 d . . . . .
C32 C 0.88965(17) 0.49715(15) 0.58510(19) 0.0405(10) Uani 1 1 d . . . . .
H32 H 0.867998 0.511655 0.610860 0.049 Uiso 1 1 calc R U . . .
C33 C 0.93453(18) 0.49453(15) 0.6033(2) 0.0474(12) Uani 1 1 d . . . . .
H33 H 0.943609 0.507104 0.641223 0.057 Uiso 1 1 calc R U . . .
C34 C 0.96660(18) 0.47339(16) 0.5661(2) 0.0464(11) Uani 1 1 d . . . . .
H34 H 0.997784 0.472133 0.578025 0.056 Uiso 1 1 calc R U . . .
C35 C 0.95298(17) 0.45412(17) 0.5114(2) 0.0458(11) Uani 1 1 d . . . . .
H35 H 0.974454 0.438855 0.486163 0.055 Uiso 1 1 calc R U . . .
C36 C 0.90776(15) 0.45753(15) 0.49430(19) 0.0382(10) Uani 1 1 d . . . . .
H36 H 0.898628 0.444563 0.456661 0.046 Uiso 1 1 calc R U . . .
Mg2 Mg 0.78057(4) 0.63425(4) 0.80622(5) 0.0208(3) Uani 1 1 d . . . . .
P2 P 0.88573(3) 0.67180(3) 0.80148(4) 0.0182(2) Uani 1 1 d . . . . .
O10 O 0.90074(8) 0.63412(8) 0.85166(10) 0.0207(5) Uani 1 1 d . . . . .
O11 O 0.84425(8) 0.64917(8) 0.77237(10) 0.0209(5) Uani 1 1 d . . . . .
O12 O 0.92534(8) 0.67924(8) 0.75905(10) 0.0223(5) Uani 1 1 d . . . . .
O13 O 0.87286(8) 0.71507(8) 0.83633(10) 0.0189(5) Uani 1 1 d . . . . .
O14 O 0.75422(8) 0.67913(8) 0.73478(10) 0.0214(5) Uani 1 1 d D . . . .
H14O H 0.7252(8) 0.6912(13) 0.7444(16) 0.032 Uiso 1 1 d D U . . .
H14P H 0.7499(12) 0.6640(12) 0.6975(12) 0.032 Uiso 1 1 d D U . . .
O15 O 0.77073(10) 0.58119(9) 0.74696(12) 0.0318(6) Uani 1 1 d D . . . .
H15O H 0.7403(7) 0.5691(13) 0.751(2) 0.048 Uiso 1 1 d D U . . .
H15P H 0.7885(11) 0.5552(10) 0.738(2) 0.048 Uiso 1 1 d D U . . .
O16 O 0.81014(10) 0.58946(10) 0.87121(12) 0.0349(7) Uani 1 1 d D . . . .
H16O H 0.8411(7) 0.5821(16) 0.8698(18) 0.052 Uiso 1 1 d D U . . .
H16P H 0.8025(13) 0.5925(17) 0.9129(10) 0.052 Uiso 1 1 d D U . . .
O17 O 0.78922(9) 0.68661(10) 0.86533(12) 0.0365(7) Uani 1 1 d D . . . .
H17O H 0.7718(12) 0.6997(15) 0.8948(17) 0.055 Uiso 1 1 d D U . . .
H17P H 0.8171(9) 0.7015(14) 0.861(2) 0.055 Uiso 1 1 d D U . . .
C37 C 0.94567(12) 0.62548(12) 0.87024(16) 0.0239(8) Uani 1 1 d . . . . .
C38 C 0.96178(13) 0.64640(13) 0.92222(16) 0.0287(8) Uani 1 1 d . . . . .
C39 C 1.00500(15) 0.63439(16) 0.94264(18) 0.0405(11) Uani 1 1 d . . . . .
H39 H 1.016321 0.648465 0.978484 0.049 Uiso 1 1 calc R U . . .
C40 C 1.03224(16) 0.60299(18) 0.91328(19) 0.0471(12) Uani 1 1 d . . . . .
C41 C 1.01478(15) 0.58322(16) 0.86034(18) 0.0404(11) Uani 1 1 d . . . . .
H41 H 1.033160 0.562036 0.838590 0.048 Uiso 1 1 calc R U . . .
C42 C 0.97134(14) 0.59357(13) 0.83848(16) 0.0307(9) Uani 1 1 d . . . . .
C43 C 0.93046(13) 0.67885(13) 0.95729(17) 0.0282(8) Uani 1 1 d . . . . .
H43 H 0.915819 0.699140 0.926341 0.034 Uiso 1 1 calc R U . . .
C44 C 0.89176(13) 0.65273(13) 0.98777(16) 0.0271(8) Uani 1 1 d . . . . .
C45 C 0.85061(14) 0.67545(15) 0.99796(17) 0.0315(9) Uani 1 1 d . . . . .
H45 H 0.847771 0.706746 0.987046 0.038 Uiso 1 1 calc R U . . .
C46 C 0.81316(15) 0.65252(16) 1.02426(18) 0.0373(10) Uani 1 1 d . . . . .
H46 H 0.785192 0.668298 1.030797 0.045 Uiso 1 1 calc R U . . .
C47 C 0.81716(16) 0.60669(17) 1.04067(19) 0.0418(11) Uani 1 1 d . . . . .
H47 H 0.792217 0.590845 1.058573 0.050 Uiso 1 1 calc R U . . .
C48 C 0.85886(16) 0.58458(16) 1.0301(2) 0.0415(10) Uani 1 1 d . . . . .
H48 H 0.862076 0.553180 1.040316 0.050 Uiso 1 1 calc R U . . .
C49 C 0.89500(16) 0.60760(15) 1.00539(19) 0.0393(10) Uani 1 1 d . . . . .
H49 H 0.923230 0.592021 1.000151 0.047 Uiso 1 1 calc R U . . .
C50 C 0.95728(14) 0.71028(14) 0.99979(17) 0.0301(9) Uani 1 1 d . . . . .
C51 C 0.95664(18) 0.70587(16) 1.06229(19) 0.0445(12) Uani 1 1 d . . . . .
H51 H 0.938027 0.683057 1.080505 0.053 Uiso 1 1 calc R U . . .
C52 C 0.9826(2) 0.73404(19) 1.0984(2) 0.0637(16) Uani 1 1 d . . . . .
H52 H 0.982330 0.730087 1.141165 0.076 Uiso 1 1 calc R U . . .
C53 C 1.0087(2) 0.76773(19) 1.0730(3) 0.0648(16) Uani 1 1 d . . . . .
H53 H 1.025732 0.787841 1.098190 0.078 Uiso 1 1 calc R U . . .
C54 C 1.01030(17) 0.77254(17) 1.0105(3) 0.0539(13) Uani 1 1 d . . . . .
H54 H 1.029125 0.795383 0.992719 0.065 Uiso 1 1 calc R U . . .
C55 C 0.98472(14) 0.74432(15) 0.9742(2) 0.0399(10) Uani 1 1 d . . . . .
H55 H 0.985652 0.747929 0.931407 0.048 Uiso 1 1 calc R U . . .
C56 C 1.0824(2) 0.5938(3) 0.9317(3) 0.0587(17) Uani 0.748(7) 1 d D U P A 1
C57 C 1.0951(6) 0.6167(4) 0.9922(5) 0.069(2) Uani 0.748(7) 1 d D U P A 1
H57A H 1.074223 0.606106 1.024061 0.103 Uiso 0.748(7) 1 calc R U P A 1
H57B H 1.092619 0.649932 0.988054 0.103 Uiso 0.748(7) 1 calc R U P A 1
H57C H 1.126559 0.608521 1.003074 0.103 Uiso 0.748(7) 1 calc R U P A 1
C58 C 1.1162(2) 0.6093(3) 0.8835(3) 0.069(2) Uani 0.748(7) 1 d D U P A 1
H58A H 1.147135 0.599831 0.895108 0.104 Uiso 0.748(7) 1 calc R U P A 1
H58B H 1.115135 0.642724 0.879917 0.104 Uiso 0.748(7) 1 calc R U P A 1
H58C H 1.108170 0.595486 0.844424 0.104 Uiso 0.748(7) 1 calc R U P A 1
C59 C 1.0871(3) 0.5417(3) 0.9400(4) 0.071(2) Uani 0.748(7) 1 d D U P A 1
H59A H 1.118228 0.534456 0.953567 0.106 Uiso 0.748(7) 1 calc R U P A 1
H59B H 1.081069 0.526316 0.901340 0.106 Uiso 0.748(7) 1 calc R U P A 1
H59C H 1.065120 0.531161 0.970537 0.106 Uiso 0.748(7) 1 calc R U P A 1
C56' C 1.0692(7) 0.5725(7) 0.9489(8) 0.060(2) Uani 0.252(7) 1 d D U P A 2
C57' C 1.0939(16) 0.6062(11) 0.9910(13) 0.064(3) Uani 0.252(7) 1 d D U P A 2
H57D H 1.103063 0.633351 0.967850 0.096 Uiso 0.252(7) 1 calc R U P A 2
H57E H 1.073385 0.615345 1.024013 0.096 Uiso 0.252(7) 1 calc R U P A 2
H57F H 1.121170 0.591531 1.008072 0.096 Uiso 0.252(7) 1 calc R U P A 2
C58' C 1.1040(6) 0.5563(8) 0.9012(8) 0.064(3) Uani 0.252(7) 1 d D U P A 2
H58D H 1.113378 0.582281 0.876030 0.096 Uiso 0.252(7) 1 calc R U P A 2
H58E H 1.130784 0.543445 0.921702 0.096 Uiso 0.252(7) 1 calc R U P A 2
H58F H 1.089921 0.532840 0.875476 0.096 Uiso 0.252(7) 1 calc R U P A 2
C59' C 1.0555(7) 0.5307(7) 0.9870(9) 0.067(3) Uani 0.252(7) 1 d D U P A 2
H59D H 1.039594 0.508506 0.961238 0.100 Uiso 0.252(7) 1 calc R U P A 2
H59E H 1.083042 0.516530 1.004104 0.100 Uiso 0.252(7) 1 calc R U P A 2
H59F H 1.035257 0.540344 1.020045 0.100 Uiso 0.252(7) 1 calc R U P A 2
C60 C 0.95052(14) 0.57027(13) 0.78349(16) 0.0288(9) Uani 1 1 d . . . . .
H60 H 0.934353 0.594790 0.760223 0.035 Uiso 1 1 calc R U . . .
C61 C 0.98655(14) 0.55122(14) 0.74111(16) 0.0310(9) Uani 1 1 d . . . . .
C62 C 1.00525(14) 0.57929(13) 0.69668(17) 0.0322(9) Uani 1 1 d . . . . .
H62 H 0.994050 0.609573 0.691879 0.039 Uiso 1 1 calc R U . . .
C63 C 1.04021(15) 0.56362(15) 0.65907(19) 0.0395(10) Uani 1 1 d . . . . .
H63 H 1.053018 0.583366 0.629340 0.047 Uiso 1 1 calc R U . . .
C64 C 1.05638(16) 0.51911(15) 0.66499(19) 0.0396(10) Uani 1 1 d . . . . .
H64 H 1.079679 0.508057 0.638765 0.048 Uiso 1 1 calc R U . . .
C65 C 1.03829(16) 0.49128(15) 0.7092(2) 0.0423(11) Uani 1 1 d . . . . .
H65 H 1.049506 0.460972 0.713533 0.051 Uiso 1 1 calc R U . . .
C66 C 1.00373(16) 0.50678(15) 0.74779(18) 0.0402(11) Uani 1 1 d . . . . .
H66 H 0.991904 0.487255 0.778481 0.048 Uiso 1 1 calc R U . . .
C67 C 0.91434(16) 0.53535(14) 0.80008(18) 0.0374(10) Uani 1 1 d . . . . .
C68 C 0.9130(2) 0.51429(18) 0.8562(2) 0.0645(16) Uani 1 1 d . . . . .
H68 H 0.934765 0.522526 0.886319 0.077 Uiso 1 1 calc R U . . .
C69 C 0.8802(3) 0.4810(2) 0.8692(3) 0.092(2) Uani 1 1 d . . . . .
H69 H 0.880480 0.465725 0.907188 0.110 Uiso 1 1 calc R U . . .
C70 C 0.8463(3) 0.4702(2) 0.8252(4) 0.082(2) Uani 1 1 d . . . . .
H70 H 0.823161 0.448383 0.833748 0.098 Uiso 1 1 calc R U . . .
C71 C 0.8478(2) 0.49217(19) 0.7697(3) 0.0652(16) Uani 1 1 d . . . . .
H71 H 0.825789 0.484835 0.739524 0.078 Uiso 1 1 calc R U . . .
C72 C 0.88044(16) 0.52416(16) 0.7574(2) 0.0414(11) Uani 1 1 d . . . . .
H72 H 0.880233 0.539222 0.719208 0.050 Uiso 1 1 calc R U . . .
Cl1 Cl 0.750000 0.750000 0.57518(7) 0.0224(4) Uani 1 4 d S T P . .
Mg3 Mg 0.750000 0.750000 0.45385(10) 0.0210(5) Uani 1 4 d S T P . .
O18 O 0.750000 0.750000 0.3571(2) 0.0314(12) Uani 1 4 d DS T P . .
H18O H 0.773(3) 0.766(4) 0.333000 0.047 Uiso 0.5 1 d D U P . .
O19 O 0.81346(8) 0.72225(9) 0.45203(11) 0.0230(5) Uani 1 1 d D . . . .
H19P H 0.8198(13) 0.6944(8) 0.4727(17) 0.035 Uiso 1 1 d D U . . .
H19O H 0.8394(10) 0.7409(10) 0.4608(18) 0.035 Uiso 1 1 d D U . . .
Cl2 Cl 0.750000 0.750000 0.96692(7) 0.0231(4) Uani 1 4 d S T P . .
O20 O 0.76588(11) 0.51657(11) 0.64341(13) 0.0399(7) Uani 1 1 d D . . . .
H20O H 0.7978(8) 0.5165(18) 0.653(2) 0.060 Uiso 1 1 d D U . . .
H20P H 0.7724(18) 0.5383(14) 0.6119(17) 0.060 Uiso 1 1 d D 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
Mg1 O2 2.025(3) . ?
Mg1 O9 2.029(3) . ?
Mg1 O6 2.064(3) . ?
Mg1 O8 2.065(3) . ?
Mg1 O5 2.140(3) . ?
Mg1 O7 2.147(3) . ?
P1 O3 1.505(2) . ?
P1 O2 1.518(3) . ?
P1 O4 1.527(2) . ?
P1 O1 1.635(2) . ?
O1 C1 1.404(4) . ?
O5 H5O 0.948(18) . ?
O5 H5P 0.944(18) . ?
O6 H6O 0.962(18) . ?
O6 H6P 0.945(18) . ?
O7 H7O 0.935(18) . ?
O7 H7P 0.940(18) . ?
O8 H8O 0.937(18) . ?
O8 H8P 0.928(18) . ?
O9 H9O 0.963(18) . ?
O9 H9P 0.954(18) . ?
C1 C2 1.377(5) . ?
C1 C6 1.402(5) . ?
C2 C3 1.393(5) . ?
C2 C7 1.526(5) . ?
C3 C4 1.397(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.381(6) . ?
C4 C20 1.538(5) . ?
C5 C6 1.385(5) . ?
C5 H5 0.9500 . ?
C6 C24 1.530(5) . ?
C7 C14 1.524(5) . ?
C7 C8 1.542(5) . ?
C7 H7 1.0000 . ?
C8 C9 1.381(5) . ?
C8 C13 1.384(6) . ?
C9 C10 1.403(6) . ?
C9 H9 0.9500 . ?
C10 C11 1.372(6) . ?
C10 H10 0.9500 . ?
C11 C12 1.381(6) . ?
C11 H11 0.9500 . ?
C12 C13 1.373(6) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 C19 1.384(6) . ?
C14 C15 1.401(5) . ?
C15 C16 1.405(6) . ?
C15 H15 0.9500 . ?
C16 C17 1.357(7) . ?
C16 H16 0.9500 . ?
C17 C18 1.391(7) . ?
C17 H17 0.9500 . ?
C18 C19 1.380(6) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 C23 1.508(8) . ?
C20 C22 1.518(7) . ?
C20 C21 1.551(9) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C31 1.500(6) . ?
C24 C25 1.518(6) . ?
C24 H24 1.0000 . ?
C25 C30 1.373(7) . ?
C25 C26 1.424(6) . ?
C26 C27 1.367(7) . ?
C26 H26 0.9500 . ?
C27 C28 1.373(8) . ?
C27 H27 0.9500 . ?
C28 C29 1.387(10) . ?
C28 H28 0.9500 . ?
C29 C30 1.375(8) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C36 1.387(6) . ?
C31 C32 1.395(6) . ?
C32 C33 1.375(7) . ?
C32 H32 0.9500 . ?
C33 C34 1.391(7) . ?
C33 H33 0.9500 . ?
C34 C35 1.388(6) . ?
C34 H34 0.9500 . ?
C35 C36 1.378(6) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
Mg2 O17 2.026(3) . ?
Mg2 O13 2.038(3) 4_565 ?
Mg2 O15 2.048(3) . ?
Mg2 O11 2.053(3) . ?
Mg2 O16 2.124(3) . ?
Mg2 O14 2.189(3) . ?
P2 O12 1.504(2) . ?
P2 O11 1.523(2) . ?
P2 O13 1.527(2) . ?
P2 O10 1.621(2) . ?
O10 C37 1.399(4) . ?
O14 H14O 0.943(18) . ?
O14 H14P 0.940(18) . ?
O15 H15O 0.963(18) . ?
O15 H15P 0.944(18) . ?
O16 H16O 0.932(18) . ?
O16 H16P 0.948(18) . ?
O17 H17O 0.909(18) . ?
O17 H17P 0.930(18) . ?
C37 C38 1.381(5) . ?
C37 C42 1.387(5) . ?
C38 C39 1.387(5) . ?
C38 C43 1.528(5) . ?
C39 C40 1.377(6) . ?
C39 H39 0.9500 . ?
C40 C41 1.398(6) . ?
C40 C56 1.545(8) . ?
C40 C56' 1.60(2) . ?
C41 C42 1.392(5) . ?
C41 H41 0.9500 . ?
C42 C60 1.517(5) . ?
C43 C44 1.522(6) . ?
C43 C50 1.528(5) . ?
C43 H43 1.0000 . ?
C44 C49 1.379(6) . ?
C44 C45 1.393(5) . ?
C45 C46 1.409(6) . ?
C45 H45 0.9500 . ?
C46 C47 1.393(6) . ?
C46 H46 0.9500 . ?
C47 C48 1.400(7) . ?
C47 H47 0.9500 . ?
C48 C49 1.366(6) . ?
C48 H48 0.9500 . ?
C49 H49 0.9500 . ?
C50 C51 1.383(6) . ?
C50 C55 1.397(6) . ?
C51 C52 1.373(7) . ?
C51 H51 0.9500 . ?
C52 C53 1.367(8) . ?
C52 H52 0.9500 . ?
C53 C54 1.385(8) . ?
C53 H53 0.9500 . ?
C54 C55 1.370(6) . ?
C54 H54 0.9500 . ?
C55 H55 0.9500 . ?
C56 C58 1.521(9) . ?
C56 C57 1.537(9) . ?
C56 C59 1.541(9) . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C56' C59' 1.536(14) . ?
C56' C57' 1.536(14) . ?
C56' C58' 1.538(14) . ?
C57' H57D 0.9800 . ?
C57' H57E 0.9800 . ?
C57' H57F 0.9800 . ?
C58' H58D 0.9800 . ?
C58' H58E 0.9800 . ?
C58' H58F 0.9800 . ?
C59' H59D 0.9800 . ?
C59' H59E 0.9800 . ?
C59' H59F 0.9800 . ?
C60 C67 1.515(6) . ?
C60 C61 1.514(5) . ?
C60 H60 1.0000 . ?
C61 C62 1.390(6) . ?
C61 C66 1.401(6) . ?
C62 C63 1.393(6) . ?
C62 H62 0.9500 . ?
C63 C64 1.391(6) . ?
C63 H63 0.9500 . ?
C64 C65 1.375(6) . ?
C64 H64 0.9500 . ?
C65 C66 1.397(6) . ?
C65 H65 0.9500 . ?
C66 H66 0.9500 . ?
C67 C68 1.381(6) . ?
C67 C72 1.405(6) . ?
C68 C69 1.396(9) . ?
C68 H68 0.9500 . ?
C69 C70 1.421(10) . ?
C69 H69 0.9500 . ?
C70 C71 1.382(9) . ?
C70 H70 0.9500 . ?
C71 C72 1.363(8) . ?
C71 H71 0.9500 . ?
C72 H72 0.9500 . ?
Cl1 Mg3 2.673(3) . ?
Mg3 O19 2.026(2) 4_565 ?
Mg3 O19 2.026(2) 3_655 ?
Mg3 O19 2.026(2) 2_665 ?
Mg3 O19 2.026(2) . ?
Mg3 O18 2.131(5) . ?
O18 H18O 0.97(2) . ?
O19 H19P 0.951(18) . ?
O19 H19O 0.954(18) . ?
O20 H20O 0.956(19) . ?
O20 H20P 0.959(19) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Mg1 O9 178.27(12) . . ?
O2 Mg1 O6 91.62(11) . . ?
O9 Mg1 O6 87.81(11) . . ?
O2 Mg1 O8 92.22(11) . . ?
O9 Mg1 O8 88.19(11) . . ?
O6 Mg1 O8 173.40(12) . . ?
O2 Mg1 O5 89.28(11) . . ?
O9 Mg1 O5 89.08(11) . . ?
O6 Mg1 O5 89.79(11) . . ?
O8 Mg1 O5 84.90(11) . . ?
O2 Mg1 O7 90.02(10) . . ?
O9 Mg1 O7 91.64(11) . . ?
O6 Mg1 O7 93.69(11) . . ?
O8 Mg1 O7 91.67(11) . . ?
O5 Mg1 O7 176.47(11) . . ?
O3 P1 O2 114.67(14) . . ?
O3 P1 O4 113.07(14) . . ?
O2 P1 O4 110.42(13) . . ?
O3 P1 O1 106.67(13) . . ?
O2 P1 O1 102.92(13) . . ?
O4 P1 O1 108.34(13) . . ?
C1 O1 P1 123.0(2) . . ?
P1 O2 Mg1 130.08(14) . . ?
Mg1 O5 H5O 124(3) . . ?
Mg1 O5 H5P 108(3) . . ?
H5O O5 H5P 106(2) . . ?
Mg1 O6 H6O 112(2) . . ?
Mg1 O6 H6P 130(2) . . ?
H6O O6 H6P 103(2) . . ?
Mg1 O7 H7O 115(2) . . ?
Mg1 O7 H7P 112(2) . . ?
H7O O7 H7P 109(2) . . ?
Mg1 O8 H8O 121(2) . . ?
Mg1 O8 H8P 119(2) . . ?
H8O O8 H8P 110(2) . . ?
Mg1 O9 H9O 120(2) . . ?
Mg1 O9 H9P 119(2) . . ?
H9O O9 H9P 103(2) . . ?
C2 C1 C6 122.3(3) . . ?
C2 C1 O1 119.9(3) . . ?
C6 C1 O1 117.8(3) . . ?
C1 C2 C3 117.5(4) . . ?
C1 C2 C7 121.0(3) . . ?
C3 C2 C7 121.1(3) . . ?
C2 C3 C4 121.9(4) . . ?
C2 C3 H3 119.0 . . ?
C4 C3 H3 119.0 . . ?
C5 C4 C3 118.6(3) . . ?
C5 C4 C20 120.7(4) . . ?
C3 C4 C20 120.6(4) . . ?
C4 C5 C6 121.3(4) . . ?
C4 C5 H5 119.4 . . ?
C6 C5 H5 119.4 . . ?
C5 C6 C1 118.4(3) . . ?
C5 C6 C24 122.3(3) . . ?
C1 C6 C24 119.2(3) . . ?
C14 C7 C2 111.3(3) . . ?
C14 C7 C8 110.8(3) . . ?
C2 C7 C8 117.2(3) . . ?
C14 C7 H7 105.5 . . ?
C2 C7 H7 105.5 . . ?
C8 C7 H7 105.5 . . ?
C9 C8 C13 118.1(4) . . ?
C9 C8 C7 124.1(4) . . ?
C13 C8 C7 117.7(3) . . ?
C8 C9 C10 119.8(4) . . ?
C8 C9 H9 120.1 . . ?
C10 C9 H9 120.1 . . ?
C11 C10 C9 120.5(4) . . ?
C11 C10 H10 119.7 . . ?
C9 C10 H10 119.7 . . ?
C10 C11 C12 120.2(4) . . ?
C10 C11 H11 119.9 . . ?
C12 C11 H11 119.9 . . ?
C13 C12 C11 118.7(4) . . ?
C13 C12 H12 120.7 . . ?
C11 C12 H12 120.7 . . ?
C12 C13 C8 122.7(4) . . ?
C12 C13 H13 118.6 . . ?
C8 C13 H13 118.6 . . ?
C19 C14 C15 118.8(4) . . ?
C19 C14 C7 118.7(3) . . ?
C15 C14 C7 122.4(4) . . ?
C14 C15 C16 119.3(4) . . ?
C14 C15 H15 120.3 . . ?
C16 C15 H15 120.3 . . ?
C17 C16 C15 120.6(4) . . ?
C17 C16 H16 119.7 . . ?
C15 C16 H16 119.7 . . ?
C16 C17 C18 120.5(4) . . ?
C16 C17 H17 119.7 . . ?
C18 C17 H17 119.7 . . ?
C19 C18 C17 119.3(4) . . ?
C19 C18 H18 120.3 . . ?
C17 C18 H18 120.3 . . ?
C18 C19 C14 121.4(4) . . ?
C18 C19 H19 119.3 . . ?
C14 C19 H19 119.3 . . ?
C23 C20 C22 114.0(6) . . ?
C23 C20 C4 111.7(4) . . ?
C22 C20 C4 108.8(4) . . ?
C23 C20 C21 106.5(5) . . ?
C22 C20 C21 105.0(5) . . ?
C4 C20 C21 110.6(4) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C31 C24 C25 115.9(3) . . ?
C31 C24 C6 109.9(3) . . ?
C25 C24 C6 112.8(3) . . ?
C31 C24 H24 105.8 . . ?
C25 C24 H24 105.8 . . ?
C6 C24 H24 105.8 . . ?
C30 C25 C26 118.2(4) . . ?
C30 C25 C24 123.8(4) . . ?
C26 C25 C24 118.0(4) . . ?
C27 C26 C25 120.1(5) . . ?
C27 C26 H26 120.0 . . ?
C25 C26 H26 120.0 . . ?
C26 C27 C28 121.3(5) . . ?
C26 C27 H27 119.4 . . ?
C28 C27 H27 119.4 . . ?
C27 C28 C29 118.6(5) . . ?
C27 C28 H28 120.7 . . ?
C29 C28 H28 120.7 . . ?
C30 C29 C28 121.1(6) . . ?
C30 C29 H29 119.5 . . ?
C28 C29 H29 119.5 . . ?
C29 C30 C25 120.7(6) . . ?
C29 C30 H30 119.7 . . ?
C25 C30 H30 119.7 . . ?
C36 C31 C32 116.9(4) . . ?
C36 C31 C24 122.1(3) . . ?
C32 C31 C24 120.8(4) . . ?
C33 C32 C31 121.8(4) . . ?
C33 C32 H32 119.1 . . ?
C31 C32 H32 119.1 . . ?
C32 C33 C34 119.7(4) . . ?
C32 C33 H33 120.1 . . ?
C34 C33 H33 120.1 . . ?
C35 C34 C33 119.9(5) . . ?
C35 C34 H34 120.0 . . ?
C33 C34 H34 120.0 . . ?
C36 C35 C34 118.9(4) . . ?
C36 C35 H35 120.6 . . ?
C34 C35 H35 120.6 . . ?
C35 C36 C31 122.7(4) . . ?
C35 C36 H36 118.6 . . ?
C31 C36 H36 118.6 . . ?
O17 Mg2 O13 89.16(11) . 4_565 ?
O17 Mg2 O15 179.05(13) . . ?
O13 Mg2 O15 89.90(11) 4_565 . ?
O17 Mg2 O11 87.68(11) . . ?
O13 Mg2 O11 173.04(11) 4_565 . ?
O15 Mg2 O11 93.26(11) . . ?
O17 Mg2 O16 88.98(13) . . ?
O13 Mg2 O16 95.77(11) 4_565 . ?
O15 Mg2 O16 91.12(12) . . ?
O11 Mg2 O16 90.37(11) . . ?
O17 Mg2 O14 93.03(12) . . ?
O13 Mg2 O14 87.96(10) 4_565 . ?
O15 Mg2 O14 86.94(11) . . ?
O11 Mg2 O14 86.02(10) . . ?
O16 Mg2 O14 175.80(12) . . ?
O12 P2 O11 114.48(13) . . ?
O12 P2 O13 112.47(14) . . ?
O11 P2 O13 112.04(14) . . ?
O12 P2 O10 108.28(13) . . ?
O11 P2 O10 101.96(13) . . ?
O13 P2 O10 106.69(12) . . ?
C37 O10 P2 125.2(2) . . ?
P2 O11 Mg2 131.44(14) . . ?
P2 O13 Mg2 129.82(13) . 3_655 ?
Mg2 O14 H14O 112(2) . . ?
Mg2 O14 H14P 113(2) . . ?
H14O O14 H14P 105(2) . . ?
Mg2 O15 H15O 110(3) . . ?
Mg2 O15 H15P 132(3) . . ?
H15O O15 H15P 104(2) . . ?
Mg2 O16 H16O 121(3) . . ?
Mg2 O16 H16P 120(3) . . ?
H16O O16 H16P 106(2) . . ?
Mg2 O17 H17O 135(3) . . ?
Mg2 O17 H17P 113(3) . . ?
H17O O17 H17P 111(3) . . ?
C38 C37 C42 122.1(3) . . ?
C38 C37 O10 118.9(3) . . ?
C42 C37 O10 118.8(3) . . ?
C37 C38 C39 117.9(3) . . ?
C37 C38 C43 119.3(3) . . ?
C39 C38 C43 122.6(3) . . ?
C40 C39 C38 122.9(4) . . ?
C40 C39 H39 118.5 . . ?
C38 C39 H39 118.5 . . ?
C39 C40 C41 117.1(4) . . ?
C39 C40 C56 122.8(4) . . ?
C41 C40 C56 119.6(4) . . ?
C39 C40 C56' 122.0(7) . . ?
C41 C40 C56' 115.1(8) . . ?
C42 C41 C40 122.1(4) . . ?
C42 C41 H41 118.9 . . ?
C40 C41 H41 118.9 . . ?
C37 C42 C41 117.8(3) . . ?
C37 C42 C60 119.2(3) . . ?
C41 C42 C60 123.0(3) . . ?
C44 C43 C38 110.9(3) . . ?
C44 C43 C50 114.4(3) . . ?
C38 C43 C50 112.1(3) . . ?
C44 C43 H43 106.3 . . ?
C38 C43 H43 106.3 . . ?
C50 C43 H43 106.3 . . ?
C49 C44 C45 118.1(4) . . ?
C49 C44 C43 123.6(4) . . ?
C45 C44 C43 118.3(3) . . ?
C44 C45 C46 120.7(4) . . ?
C44 C45 H45 119.6 . . ?
C46 C45 H45 119.6 . . ?
C47 C46 C45 119.9(4) . . ?
C47 C46 H46 120.0 . . ?
C45 C46 H46 120.0 . . ?
C46 C47 C48 118.3(4) . . ?
C46 C47 H47 120.8 . . ?
C48 C47 H47 120.8 . . ?
C49 C48 C47 120.8(4) . . ?
C49 C48 H48 119.6 . . ?
C47 C48 H48 119.6 . . ?
C48 C49 C44 122.1(4) . . ?
C48 C49 H49 119.0 . . ?
C44 C49 H49 119.0 . . ?
C51 C50 C55 118.4(4) . . ?
C51 C50 C43 123.1(4) . . ?
C55 C50 C43 118.5(3) . . ?
C52 C51 C50 120.9(5) . . ?
C52 C51 H51 119.6 . . ?
C50 C51 H51 119.6 . . ?
C53 C52 C51 120.3(5) . . ?
C53 C52 H52 119.8 . . ?
C51 C52 H52 119.8 . . ?
C52 C53 C54 119.9(5) . . ?
C52 C53 H53 120.0 . . ?
C54 C53 H53 120.0 . . ?
C55 C54 C53 120.0(5) . . ?
C55 C54 H54 120.0 . . ?
C53 C54 H54 120.0 . . ?
C54 C55 C50 120.6(4) . . ?
C54 C55 H55 119.7 . . ?
C50 C55 H55 119.7 . . ?
C58 C56 C57 108.5(7) . . ?
C58 C56 C59 108.7(6) . . ?
C57 C56 C59 107.7(6) . . ?
C58 C56 C40 112.5(5) . . ?
C57 C56 C40 112.4(8) . . ?
C59 C56 C40 106.8(6) . . ?
C56 C57 H57A 109.5 . . ?
C56 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C56 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C56 C58 H58A 109.5 . . ?
C56 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C56 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C56 C59 H59A 109.5 . . ?
C56 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C56 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C59' C56' C57' 107.6(12) . . ?
C59' C56' C58' 107.4(12) . . ?
C57' C56' C58' 107.4(12) . . ?
C59' C56' C40 122.3(15) . . ?
C57' C56' C40 105(2) . . ?
C58' C56' C40 106.4(13) . . ?
C56' C57' H57D 109.5 . . ?
C56' C57' H57E 109.5 . . ?
H57D C57' H57E 109.5 . . ?
C56' C57' H57F 109.5 . . ?
H57D C57' H57F 109.5 . . ?
H57E C57' H57F 109.5 . . ?
C56' C58' H58D 109.5 . . ?
C56' C58' H58E 109.5 . . ?
H58D C58' H58E 109.5 . . ?
C56' C58' H58F 109.5 . . ?
H58D C58' H58F 109.5 . . ?
H58E C58' H58F 109.5 . . ?
C56' C59' H59D 109.5 . . ?
C56' C59' H59E 109.5 . . ?
H59D C59' H59E 109.5 . . ?
C56' C59' H59F 109.5 . . ?
H59D C59' H59F 109.5 . . ?
H59E C59' H59F 109.5 . . ?
C67 C60 C61 112.7(3) . . ?
C67 C60 C42 113.0(3) . . ?
C61 C60 C42 112.2(3) . . ?
C67 C60 H60 106.1 . . ?
C61 C60 H60 106.1 . . ?
C42 C60 H60 106.1 . . ?
C62 C61 C66 118.7(4) . . ?
C62 C61 C60 119.4(3) . . ?
C66 C61 C60 121.7(4) . . ?
C61 C62 C63 120.9(4) . . ?
C61 C62 H62 119.6 . . ?
C63 C62 H62 119.6 . . ?
C64 C63 C62 120.1(4) . . ?
C64 C63 H63 120.0 . . ?
C62 C63 H63 120.0 . . ?
C65 C64 C63 119.3(4) . . ?
C65 C64 H64 120.3 . . ?
C63 C64 H64 120.3 . . ?
C64 C65 C66 121.2(4) . . ?
C64 C65 H65 119.4 . . ?
C66 C65 H65 119.4 . . ?
C65 C66 C61 119.8(4) . . ?
C65 C66 H66 120.1 . . ?
C61 C66 H66 120.1 . . ?
C68 C67 C72 118.4(5) . . ?
C68 C67 C60 122.4(4) . . ?
C72 C67 C60 119.2(4) . . ?
C67 C68 C69 120.8(6) . . ?
C67 C68 H68 119.6 . . ?
C69 C68 H68 119.6 . . ?
C68 C69 C70 119.7(6) . . ?
C68 C69 H69 120.2 . . ?
C70 C69 H69 120.2 . . ?
C71 C70 C69 118.5(6) . . ?
C71 C70 H70 120.7 . . ?
C69 C70 H70 120.7 . . ?
C72 C71 C70 121.1(6) . . ?
C72 C71 H71 119.5 . . ?
C70 C71 H71 119.5 . . ?
C71 C72 C67 121.4(5) . . ?
C71 C72 H72 119.3 . . ?
C67 C72 H72 119.3 . . ?
O19 Mg3 O19 177.74(18) 4_565 3_655 ?
O19 Mg3 O19 89.978(4) 4_565 2_665 ?
O19 Mg3 O19 89.978(4) 3_655 2_665 ?
O19 Mg3 O19 89.979(4) 4_565 . ?
O19 Mg3 O19 89.977(4) 3_655 . ?
O19 Mg3 O19 177.74(18) 2_665 . ?
O19 Mg3 O18 88.87(9) 4_565 . ?
O19 Mg3 O18 88.87(9) 3_655 . ?
O19 Mg3 O18 88.87(9) 2_665 . ?
O19 Mg3 O18 88.87(9) . . ?
O19 Mg3 Cl1 91.13(9) 4_565 . ?
O19 Mg3 Cl1 91.13(9) 3_655 . ?
O19 Mg3 Cl1 91.13(9) 2_665 . ?
O19 Mg3 Cl1 91.13(9) . . ?
O18 Mg3 Cl1 180.0 . . ?
Mg3 O18 H18O 123.1(9) . . ?
Mg3 O19 H19P 121(2) . . ?
Mg3 O19 H19O 120(2) . . ?
H19P O19 H19O 104(2) . . ?
H20O O20 H20P 88(4) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O5 H5P O1 0.944(18) 1.94(2) 2.847(4) 159(4) .
O6 H6O O4 0.962(18) 1.83(2) 2.721(3) 152(3) .
O6 H6P O11 0.945(18) 1.805(19) 2.741(3) 170(4) .
O7 H7O Cl1 0.935(18) 2.40(2) 3.325(2) 171(3) .
O7 H7P O4 0.940(18) 1.835(18) 2.766(3) 170(3) 3_655
O8 H8O O3 0.937(18) 1.74(2) 2.643(3) 162(4) 3_655
O9 H9O O12 0.963(18) 1.645(18) 2.606(3) 176(4) .
O9 H9P O20 0.954(18) 1.91(2) 2.819(4) 158(3) 3_655
O14 H14O O11 0.943(18) 2.53(3) 3.254(3) 134(3) 4_565
O14 H14O O14 0.943(18) 2.10(3) 2.936(3) 147(3) 4_565
O14 H14P O7 0.940(18) 2.08(2) 3.001(3) 167(3) 4_565
O15 H15O O12 0.963(18) 1.80(2) 2.696(4) 153(4) 4_565
O15 H15P O20 0.944(18) 2.45(4) 2.966(4) 114(3) .
O16 H16O O10 0.932(18) 2.35(4) 2.985(4) 125(4) .
O17 H17O O17 0.909(18) 2.60(4) 3.083(4) 114(3) 4_565
O17 H17O Cl2 0.909(18) 2.26(3) 3.124(3) 159(4) .
O17 H17P O13 0.930(18) 1.76(2) 2.662(3) 161(4) .
O17 H17P O17 0.930(18) 2.57(4) 3.083(4) 115(3) 3_655
O19 H19P O2 0.951(18) 1.80(2) 2.723(3) 163(3) .
O19 H19O O3 0.954(18) 1.684(19) 2.637(3) 178(4) 3_655
O20 H20P O4 0.959(19) 1.81(3) 2.715(4) 156(5) .

_refine_diff_density_max         0.614
_refine_diff_density_min         -0.415
_refine_diff_density_rms         0.075

