data_Ho-D2O
_audit_creation_date               2019-11-12
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number       '2018/1'
_audit_contact_author_address      ?
_audit_contact_author_email        ?
_audit_contact_author_name         ''
_audit_contact_author_phone        ?
_publ_contact_author_id_orcid      ?
_publ_section_references
;
Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H.
 (2009), J. Appl. Cryst. 42, 339-341.

Sheldrick, G.M. (2015). Acta Cryst. A71, 3-8.

Sheldrick, G.M. (2015). Acta Cryst. C71, 3-8.
;
_chemical_name_common              ?
_chemical_name_systematic          ?
_chemical_formula_moiety
 'C36 H42 D10 Ho O7 P2, 3(I), 2(C18 H21 O P), 2(C2 H5 D O)'
_chemical_formula_sum              'C76 H94 D12 Ho I3 O11 P4'
_chemical_formula_weight           1877.19
_chemical_absolute_configuration   ?
_chemical_melting_point            ?
loop_
  _atom_type_symbol
  _atom_type_description
  _atom_type_scat_dispersion_real
  _atom_type_scat_dispersion_imag
  _atom_type_scat_source
 'C' 'C' 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'D' 'D' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Ho' 'Ho' -0.2175 4.6783
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'I' 'I' -0.4742 1.8119 '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'

_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system        'orthorhombic'
_space_group_IT_number             20
_space_group_name_H-M_alt          'C 2 2 21'
_space_group_name_Hall             'C 2c 2'
loop_
  _space_group_symop_operation_xyz
 'x, y, z'
 '-x, -y, 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'
 'x+1/2, -y+1/2, -z'
 '-x+1/2, y+1/2, -z+1/2'

_cell_length_a                     14.1103(6)
_cell_length_b                     24.5165(9)
_cell_length_c                     23.5263(8)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       8138.6(5)
_cell_formula_units_Z              4
_cell_measurement_reflns_used      9935
_cell_measurement_temperature      120(2)
_cell_measurement_theta_max        27.134
_cell_measurement_theta_min        2.402
_shelx_estimated_absorpt_T_max     0.890
_shelx_estimated_absorpt_T_min     0.819
_exptl_absorpt_coefficient_mu      2.243
_exptl_absorpt_correction_T_max    0.7456
_exptl_absorpt_correction_T_min    0.6824
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details
 'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.1350 before and 0.0626 after correction. The Ratio of minimum to maximum transmission is 0.9152. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details     ?
_exptl_crystal_colour              colourless
_exptl_crystal_colour_primary      colourless
_exptl_crystal_density_diffrn      1.532
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         BLOCK
_exptl_crystal_F_000               3744
_exptl_crystal_size_max            0.093
_exptl_crystal_size_mid            0.086
_exptl_crystal_size_min            0.053
_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.0546
_diffrn_reflns_av_unetI/netI       0.0509
_diffrn_reflns_Laue_measured_fraction_full  0.999
_diffrn_reflns_Laue_measured_fraction_max  0.999
_diffrn_reflns_limit_h_max         17
_diffrn_reflns_limit_h_min         -17
_diffrn_reflns_limit_k_max         30
_diffrn_reflns_limit_k_min         -27
_diffrn_reflns_limit_l_max         29
_diffrn_reflns_limit_l_min         -26
_diffrn_reflns_number              35195
_diffrn_reflns_point_group_measured_fraction_full  0.999
_diffrn_reflns_point_group_measured_fraction_max  0.999
_diffrn_reflns_theta_full          25.242
_diffrn_reflns_theta_max           25.990
_diffrn_reflns_theta_min           1.665
_diffrn_ambient_temperature        120.02
_diffrn_detector                   'Bruker PHOTON 100 CMOS detector'
_diffrn_detector_area_resol_mean   ?
_diffrn_detector_type              'CMOS active pixel sensor detector'
_diffrn_measured_fraction_theta_full  0.999
_diffrn_measured_fraction_theta_max  0.999
_diffrn_measurement_device_type    'Bruker D8 QUEST'
_diffrn_measurement_method         'φ and ω scans'
_diffrn_radiation_monochromator    'mirror optics'
_diffrn_radiation_type             MoK\a
_diffrn_radiation_wavelength       0.71073
_diffrn_source                     'I\mS microfocus'
_diffrn_standards_number           0
_reflns_Friedel_coverage           0.833
_reflns_Friedel_fraction_full      1.000
_reflns_Friedel_fraction_max       1.000
_reflns_number_gt                  7042
_reflns_number_total               7995
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.

 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression       'I > 2σ(I)'
_computing_cell_refinement         'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection         'APEX3 v2016.1-0'
_computing_data_reduction          'SAINT v8.37A (Bruker, 2015)'
_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_diff_density_max           2.377
_refine_diff_density_min           -1.276
_refine_diff_density_rms           0.106
_refine_ls_abs_structure_details
;
 Flack x determined using 2816 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack     -0.003(6)
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     1.047
_refine_ls_hydrogen_treatment      constr
_refine_ls_matrix_type             full
_refine_ls_number_parameters       431
_refine_ls_number_reflns           7995
_refine_ls_number_restraints       18
_refine_ls_R_factor_all            0.0485
_refine_ls_R_factor_gt             0.0382
_refine_ls_restrained_S_all        1.063
_refine_ls_shift/su_max            0.000
_refine_ls_shift/su_mean           0.000
_refine_ls_structure_factor_coef   Fsqd
_refine_ls_weighting_details
 'w=1/[σ²(Fo²)+(0.0247P)²+41.7179P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.0769
_refine_ls_wR_factor_ref           0.0798
_refine_special_details            ?
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All O(H) groups, All O(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(O3) \\sim Ueq, Uanis(C37) \\sim Ueq, Uanis(C38) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
3.a Riding coordinates:
 O1W(D1W), O2W(D2WA,D2WB), O3W(D3WA,D3WB), O3(D3)
3.b Ternary CH refined with riding coordinates:
 C1(H1), C19(H19)
3.c Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B), C20(H20A,
 H20B), C21(H21A,H21B), C22(H22A,H22B), C23(H23A,H23B), C24(H24A,H24B),
 C37(H37A,H37B)
3.d Aromatic/amide H refined with riding coordinates:
 C8(H8), C9(H9), C10(H10), C11(H11), C12(H12), C14(H14), C15(H15), C16(H16),
 C17(H17), C18(H18), C26(H26), C27(H27), C28(H28), C29(H29), C30(H30), C32(H32),
  C33(H33), C34(H34), C35(H35), C36(H36)
3.e Idealised Me refined as rotating group:
 C38(H38A,H38B,H38C)
;
_atom_sites_solution_hydrogens     mixed
_atom_sites_solution_primary       dual
_atom_sites_solution_secondary     ?
loop_
  _atom_site_label
  _atom_site_type_symbol
  _atom_site_fract_x
  _atom_site_fract_y
  _atom_site_fract_z
  _atom_site_U_iso_or_equiv
  _atom_site_adp_type
  _atom_site_occupancy
  _atom_site_site_symmetry_order
  _atom_site_calc_flag
  _atom_site_refinement_flags_posn
  _atom_site_refinement_flags_adp
  _atom_site_refinement_flags_occupancy
  _atom_site_disorder_assembly
  _atom_site_disorder_group
 Ho1 Ho -0.500000 -0.21571(2) -0.250000 0.01284(10) Uani 1 2 d S T P . .
 I1 I -0.500000 -0.42037(2) -0.250000 0.02299(15) Uani 1 2 d S T P . .
 I2 I -0.21449(5) -0.28058(3) -0.14201(4) 0.0632(3) Uani 1 1 d . . . . .
 P1 P -0.36701(15) -0.22118(9) -0.38543(8) 0.0214(4) Uani 1 1 d . . . . .
 P2 P -0.28906(16) -0.02678(8) -0.21519(10) 0.0195(5) Uani 1 1 d . . . . .
 O1 O -0.4198(3) -0.2140(2) -0.3300(2) 0.0205(11) Uani 1 1 d . . . . .
 O2 O -0.3468(4) -0.0779(2) -0.2054(2) 0.0264(13) Uani 1 1 d . . . . .
 O1W O -0.500000 -0.1205(2) -0.250000 0.0230(15) Uani 1 2 d S T P . .
 D1W D -0.449880 -0.106586 -0.235490 0.028 Uiso 1 1 d R . . . .
 O2W O -0.3661(4) -0.1852(2) -0.1995(2) 0.0224(12) Uani 1 1 d . . . . .
 D2WA D -0.320779 -0.203666 -0.184939 0.027 Uiso 1 1 d R . . . .
 D2WB D -0.354839 -0.151266 -0.199489 0.027 Uiso 1 1 d R . . . .
 O3W O -0.4131(4) -0.2929(2) -0.2233(2) 0.0236(12) Uani 1 1 d . . . . .
 D3WA D -0.422932 -0.327029 -0.224877 0.028 Uiso 1 1 d R . . . .
 D3WB D -0.363592 -0.284289 -0.204277 0.028 Uiso 1 1 d R . . . .
 C1 C -0.4024(5) -0.2827(3) -0.4220(3) 0.0230(17) Uani 1 1 d . . . . .
 H1 H -0.366543 -0.284993 -0.458618 0.028 Uiso 1 1 calc R . . . .
 C2 C -0.5093(7) -0.2807(3) -0.4356(3) 0.0294(18) Uani 1 1 d . . . . .
 H2A H -0.545692 -0.275220 -0.400040 0.035 Uiso 1 1 calc R . . . .
 H2B H -0.522694 -0.249606 -0.461220 0.035 Uiso 1 1 calc R . . . .
 C3 C -0.5403(7) -0.3341(4) -0.4641(4) 0.035(2) Uani 1 1 d . . . . .
 H3A H -0.609387 -0.332756 -0.471334 0.042 Uiso 1 1 calc R . . . .
 H3B H -0.507796 -0.337641 -0.501152 0.042 Uiso 1 1 calc R . . . .
 C4 C -0.5180(7) -0.3838(3) -0.4279(4) 0.031(2) Uani 1 1 d . . . . .
 H4A H -0.536332 -0.417414 -0.448404 0.037 Uiso 1 1 calc R . . . .
 H4B H -0.554375 -0.382214 -0.391915 0.037 Uiso 1 1 calc R . . . .
 C5 C -0.4105(7) -0.3847(3) -0.4149(4) 0.034(2) Uani 1 1 d . . . . .
 H5A H -0.396132 -0.416500 -0.390459 0.041 Uiso 1 1 calc R . . . .
 H5B H -0.375156 -0.389184 -0.450939 0.041 Uiso 1 1 calc R . . . .
 C6 C -0.3770(6) -0.3330(3) -0.3854(4) 0.029(2) Uani 1 1 d . . . . .
 H6A H -0.307522 -0.334591 -0.379579 0.034 Uiso 1 1 calc R . . . .
 H6B H -0.407607 -0.329881 -0.347633 0.034 Uiso 1 1 calc R . . . .
 C7 C -0.2422(5) -0.2241(3) -0.3707(4) 0.0271(19) Uani 1 1 d . . . . .
 C8 C -0.1763(7) -0.2341(4) -0.4123(4) 0.037(2) Uani 1 1 d . . . . .
 H8 H -0.196628 -0.239499 -0.450396 0.045 Uiso 1 1 calc R . . . .
 C9 C -0.0790(7) -0.2365(4) -0.3994(5) 0.045(3) Uani 1 1 d . . . . .
 H9 H -0.034277 -0.244672 -0.428353 0.054 Uiso 1 1 calc R . . . .
 C10 C -0.0486(7) -0.2269(4) -0.3443(5) 0.048(3) Uani 1 1 d . . . . .
 H10 H 0.017130 -0.226959 -0.335673 0.058 Uiso 1 1 calc R . . . .
 C11 C -0.1149(6) -0.2173(5) -0.3019(5) 0.044(2) Uani 1 1 d . . . . .
 H11 H -0.095102 -0.211808 -0.263734 0.053 Uiso 1 1 calc R . . . .
 C12 C -0.2109(6) -0.2158(4) -0.3160(4) 0.035(2) Uani 1 1 d . . . . .
 H12 H -0.256059 -0.208907 -0.286971 0.042 Uiso 1 1 calc R . . . .
 C13 C -0.3891(7) -0.1645(3) -0.4310(3) 0.026(2) Uani 1 1 d . . . . .
 C14 C -0.3571(7) -0.1632(3) -0.4876(3) 0.030(2) Uani 1 1 d . . . . .
 H14 H -0.322964 -0.193428 -0.502358 0.036 Uiso 1 1 calc R . . . .
 C15 C -0.3742(9) -0.1192(4) -0.5217(4) 0.047(3) Uani 1 1 d . . . . .
 H15 H -0.353924 -0.119411 -0.560220 0.056 Uiso 1 1 calc R . . . .
 C16 C -0.4210(9) -0.0745(4) -0.4999(4) 0.054(3) Uani 1 1 d . . . . .
 H16 H -0.430372 -0.043197 -0.523031 0.065 Uiso 1 1 calc R . . . .
 C17 C -0.4546(8) -0.0747(4) -0.4442(4) 0.050(3) Uani 1 1 d . . . . .
 H17 H -0.488063 -0.044086 -0.429655 0.059 Uiso 1 1 calc R . . . .
 C18 C -0.4389(8) -0.1199(4) -0.4101(4) 0.040(3) Uani 1 1 d . . . . .
 H18 H -0.462269 -0.120396 -0.372236 0.048 Uiso 1 1 calc R . . . .
 C19 C -0.1791(5) -0.0290(3) -0.1755(3) 0.0187(16) Uani 1 1 d . . . . .
 H19 H -0.145270 0.006392 -0.181567 0.022 Uiso 1 1 calc R . . . .
 C20 C -0.1145(6) -0.0752(4) -0.1964(4) 0.031(2) Uani 1 1 d . . . . .
 H20A H -0.148760 -0.110362 -0.193669 0.037 Uiso 1 1 calc R . . . .
 H20B H -0.098370 -0.069029 -0.236865 0.037 Uiso 1 1 calc R . . . .
 C21 C -0.0234(6) -0.0785(4) -0.1616(4) 0.036(2) Uani 1 1 d . . . . .
 H21A H 0.013754 -0.044616 -0.166970 0.043 Uiso 1 1 calc R . . . .
 H21B H 0.015377 -0.109520 -0.175032 0.043 Uiso 1 1 calc R . . . .
 C22 C -0.0461(7) -0.0859(4) -0.0981(4) 0.037(2) Uani 1 1 d . . . . .
 H22A H -0.078854 -0.121166 -0.092316 0.045 Uiso 1 1 calc R . . . .
 H22B H 0.013613 -0.086534 -0.076038 0.045 Uiso 1 1 calc R . . . .
 C23 C -0.1087(6) -0.0396(4) -0.0771(4) 0.032(2) Uani 1 1 d . . . . .
 H23A H -0.073104 -0.004890 -0.079537 0.039 Uiso 1 1 calc R . . . .
 H23B H -0.124898 -0.045976 -0.036743 0.039 Uiso 1 1 calc R . . . .
 C24 C -0.1999(6) -0.0346(4) -0.1117(4) 0.026(2) Uani 1 1 d . . . . .
 H24A H -0.235948 -0.002383 -0.098512 0.032 Uiso 1 1 calc R . . . .
 H24B H -0.239587 -0.067356 -0.105224 0.032 Uiso 1 1 calc R . . . .
 C25 C -0.3552(5) 0.0328(3) -0.1941(3) 0.0208(17) Uani 1 1 d . . . . .
 C26 C -0.3141(6) 0.0849(3) -0.1921(4) 0.029(2) Uani 1 1 d . . . . .
 H26 H -0.248498 0.089428 -0.199834 0.035 Uiso 1 1 calc R . . . .
 C27 C -0.3699(7) 0.1298(4) -0.1787(4) 0.037(2) Uani 1 1 d . . . . .
 H27 H -0.342541 0.165227 -0.177650 0.045 Uiso 1 1 calc R . . . .
 C28 C -0.4657(7) 0.1230(4) -0.1670(4) 0.041(3) Uani 1 1 d . . . . .
 H28 H -0.504136 0.153818 -0.158640 0.049 Uiso 1 1 calc R . . . .
 C29 C -0.5051(8) 0.0713(4) -0.1674(4) 0.041(2) Uani 1 1 d . . . . .
 H29 H -0.570069 0.066641 -0.158047 0.049 Uiso 1 1 calc R . . . .
 C30 C -0.4511(6) 0.0266(4) -0.1813(4) 0.0266(19) Uani 1 1 d . . . . .
 H30 H -0.479166 -0.008639 -0.182083 0.032 Uiso 1 1 calc R . . . .
 C31 C -0.2600(5) -0.0201(4) -0.2899(4) 0.022(2) Uani 1 1 d . . . . .
 C32 C -0.2507(7) -0.0680(4) -0.3219(4) 0.046(3) Uani 1 1 d . . . . .
 H32 H -0.262940 -0.102438 -0.305048 0.055 Uiso 1 1 calc R . . . .
 C33 C -0.2233(10) -0.0647(5) -0.3788(4) 0.063(4) Uani 1 1 d . . . . .
 H33 H -0.214407 -0.097153 -0.400143 0.075 Uiso 1 1 calc R . . . .
 C34 C -0.2093(8) -0.0152(5) -0.4039(4) 0.046(3) Uani 1 1 d . . . . .
 H34 H -0.193927 -0.013230 -0.443152 0.055 Uiso 1 1 calc R . . . .
 C35 C -0.2173(6) 0.0319(4) -0.3725(4) 0.040(2) Uani 1 1 d . . . . .
 H35 H -0.206498 0.066199 -0.390137 0.048 Uiso 1 1 calc R . . . .
 C36 C -0.2410(6) 0.0296(4) -0.3155(4) 0.030(2) Uani 1 1 d . . . . .
 H36 H -0.244174 0.062299 -0.293817 0.037 Uiso 1 1 calc R . . . .
 O3 O -0.2536(10) -0.1934(9) -0.0293(6) 0.196(8) Uani 1 1 d . U . . .
 D3 D -0.232735 -0.206156 -0.058903 0.235 Uiso 1 1 d R . . . .
 C37 C -0.3108(15) -0.1555(7) -0.0305(8) 0.102(6) Uani 1 1 d . U . . .
 H37A H -0.372066 -0.172117 -0.041477 0.123 Uiso 1 1 calc R . . . .
 H37B H -0.291356 -0.132420 -0.063073 0.123 Uiso 1 1 calc R . . . .
 C38 C -0.3333(12) -0.1172(10) 0.0157(9) 0.138(8) Uani 1 1 d . U . . .
 H38A H -0.303399 -0.081858 0.007932 0.207 Uiso 1 1 calc GR . . . .
 H38B H -0.309288 -0.131688 0.051730 0.207 Uiso 1 1 calc GR . . . .
 H38C H -0.402120 -0.112449 0.018186 0.207 Uiso 1 1 calc GR . . . .


_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
 Ho1 O1 2.196(5) 4_454 ?
 Ho1 O1 2.196(5) . ?
 Ho1 O1W 2.333(6) . ?
 Ho1 O2W 2.353(5) 4_454 ?
 Ho1 O2W 2.353(5) . ?
 Ho1 O3W 2.341(5) . ?
 Ho1 O3W 2.341(5) 4_454 ?
 P1 O1 1.512(5) . ?
 P1 C1 1.806(9) . ?
 P1 C7 1.796(8) . ?
 P1 C13 1.782(8) . ?
 P2 O2 1.512(6) . ?
 P2 C19 1.811(8) . ?
 P2 C25 1.802(8) . ?
 P2 C31 1.812(9) . ?
 C1 C2 1.544(12) . ?
 C1 C6 1.547(11) . ?
 C2 C3 1.535(11) . ?
 C3 C4 1.519(12) . ?
 C4 C5 1.547(14) . ?
 C5 C6 1.522(12) . ?
 C7 C8 1.373(11) . ?
 C7 C12 1.375(12) . ?
 C8 C9 1.407(14) . ?
 C9 C10 1.384(15) . ?
 C10 C11 1.388(13) . ?
 C11 C12 1.396(12) . ?
 C13 C14 1.405(11) . ?
 C13 C18 1.391(12) . ?
 C14 C15 1.366(13) . ?
 C15 C16 1.379(14) . ?
 C16 C17 1.394(14) . ?
 C17 C18 1.385(12) . ?
 C19 C20 1.537(11) . ?
 C19 C24 1.536(11) . ?
 C20 C21 1.526(12) . ?
 C21 C22 1.537(12) . ?
 C22 C23 1.521(13) . ?
 C23 C24 1.526(12) . ?
 C25 C26 1.403(11) . ?
 C25 C30 1.396(11) . ?
 C26 C27 1.390(12) . ?
 C27 C28 1.390(14) . ?
 C28 C29 1.385(13) . ?
 C29 C30 1.374(12) . ?
 C31 C32 1.402(12) . ?
 C31 C36 1.386(12) . ?
 C32 C33 1.393(14) . ?
 C33 C34 1.365(15) . ?
 C34 C35 1.374(15) . ?
 C35 C36 1.384(13) . ?
 O3 C37 1.23(2) . ?
 C37 C38 1.47(2) . ?

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
 O1 Ho1 O1 177.8(3) 4_454 . ?
 O1 Ho1 O1W 88.91(14) 4_454 . ?
 O1 Ho1 O1W 88.91(14) . . ?
 O1 Ho1 O2W 88.54(18) 4_454 . ?
 O1 Ho1 O2W 88.54(18) . 4_454 ?
 O1 Ho1 O2W 90.77(18) 4_454 4_454 ?
 O1 Ho1 O2W 90.77(18) . . ?
 O1 Ho1 O3W 88.63(19) 4_454 4_454 ?
 O1 Ho1 O3W 88.63(19) . . ?
 O1 Ho1 O3W 93.13(19) . 4_454 ?
 O1 Ho1 O3W 93.13(19) 4_454 . ?
 O1W Ho1 O2W 71.49(13) . 4_454 ?
 O1W Ho1 O2W 71.49(13) . . ?
 O1W Ho1 O3W 143.95(13) . . ?
 O1W Ho1 O3W 143.95(13) . 4_454 ?
 O2W Ho1 O2W 143.0(3) 4_454 . ?
 O3W Ho1 O2W 144.35(18) . 4_454 ?
 O3W Ho1 O2W 72.60(18) . . ?
 O3W Ho1 O2W 144.35(18) 4_454 . ?
 O3W Ho1 O2W 72.59(18) 4_454 4_454 ?
 O3W Ho1 O3W 72.1(3) . 4_454 ?
 O1 P1 C1 111.8(3) . . ?
 O1 P1 C7 108.8(3) . . ?
 O1 P1 C13 110.0(3) . . ?
 C7 P1 C1 109.3(4) . . ?
 C13 P1 C1 108.4(4) . . ?
 C13 P1 C7 108.6(4) . . ?
 O2 P2 C19 111.0(3) . . ?
 O2 P2 C25 110.5(3) . . ?
 O2 P2 C31 110.2(4) . . ?
 C19 P2 C31 108.0(4) . . ?
 C25 P2 C19 109.0(4) . . ?
 C25 P2 C31 108.1(4) . . ?
 P1 O1 Ho1 172.1(4) . . ?
 C2 C1 P1 110.0(5) . . ?
 C2 C1 C6 111.5(7) . . ?
 C6 C1 P1 109.6(5) . . ?
 C3 C2 C1 110.0(7) . . ?
 C4 C3 C2 112.4(7) . . ?
 C3 C4 C5 109.0(7) . . ?
 C6 C5 C4 112.5(8) . . ?
 C5 C6 C1 109.7(7) . . ?
 C8 C7 P1 122.3(7) . . ?
 C8 C7 C12 118.4(8) . . ?
 C12 C7 P1 119.3(6) . . ?
 C7 C8 C9 120.9(9) . . ?
 C10 C9 C8 119.8(9) . . ?
 C9 C10 C11 119.6(9) . . ?
 C10 C11 C12 119.1(10) . . ?
 C7 C12 C11 122.1(8) . . ?
 C14 C13 P1 122.1(6) . . ?
 C18 C13 P1 119.2(6) . . ?
 C18 C13 C14 118.6(8) . . ?
 C15 C14 C13 121.2(8) . . ?
 C14 C15 C16 119.6(9) . . ?
 C15 C16 C17 120.7(9) . . ?
 C18 C17 C16 119.5(9) . . ?
 C17 C18 C13 120.4(9) . . ?
 C20 C19 P2 111.4(6) . . ?
 C24 C19 P2 110.1(6) . . ?
 C24 C19 C20 111.1(7) . . ?
 C21 C20 C19 111.5(7) . . ?
 C20 C21 C22 110.7(7) . . ?
 C23 C22 C21 110.3(7) . . ?
 C22 C23 C24 112.1(8) . . ?
 C23 C24 C19 111.5(7) . . ?
 C26 C25 P2 122.2(6) . . ?
 C30 C25 P2 118.3(6) . . ?
 C30 C25 C26 119.5(8) . . ?
 C27 C26 C25 119.7(8) . . ?
 C28 C27 C26 120.0(9) . . ?
 C29 C28 C27 119.9(9) . . ?
 C30 C29 C28 120.7(10) . . ?
 C29 C30 C25 120.2(8) . . ?
 C32 C31 P2 117.8(7) . . ?
 C36 C31 P2 123.1(7) . . ?
 C36 C31 C32 119.0(9) . . ?
 C33 C32 C31 119.6(10) . . ?
 C34 C33 C32 120.5(10) . . ?
 C33 C34 C35 120.2(9) . . ?
 C34 C35 C36 120.5(9) . . ?
 C35 C36 C31 120.2(9) . . ?
 O3 C37 C38 127.3(18) . . ?

_olex2_submission_special_instructions  'No special instructions were received'



################################################################################




data_Ho-H2O
_audit_creation_date               2019-11-12
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number       '2018/1'
_audit_contact_author_address      ?
_audit_contact_author_email        ?
_audit_contact_author_name         ''
_audit_contact_author_phone        ?
_publ_contact_author_id_orcid      ?
_publ_section_references
;
Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H.
 (2009), J. Appl. Cryst. 42, 339-341.

Sheldrick, G.M. (2015). Acta Cryst. A71, 3-8.

Sheldrick, G.M. (2015). Acta Cryst. C71, 3-8.
;
_chemical_name_common              ?
_chemical_name_systematic          ?
_chemical_formula_moiety          
 'C36 H52 Ho O7 P2, 3(I), 2(C18 H21 O P), 2(C2 H6 O)'
_chemical_formula_sum              'C76 H106 Ho I3 O11 P4'
_chemical_formula_weight           1865.11
_chemical_absolute_configuration   ?
_chemical_melting_point            ?
loop_
  _atom_type_symbol
  _atom_type_description
  _atom_type_scat_dispersion_real
  _atom_type_scat_dispersion_imag
  _atom_type_scat_source
 'C' 'C' 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Ho' 'Ho' -0.2175 4.6783
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'I' 'I' -0.4742 1.8119 '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'

_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system        'orthorhombic'
_space_group_IT_number             20
_space_group_name_H-M_alt          'C 2 2 21'
_space_group_name_Hall             'C 2c 2'
loop_
  _space_group_symop_operation_xyz
 'x, y, z'
 '-x, -y, z+1/2'
 '-x, y, -z+1/2'
 'x, -y, -z'
 'x+1/2, y+1/2, z'
 '-x+1/2, -y+1/2, z+1/2'
 '-x+1/2, y+1/2, -z+1/2'
 'x+1/2, -y+1/2, -z'

_cell_length_a                     14.0997(7)
_cell_length_b                     24.5137(11)
_cell_length_c                     23.5115(10)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       8126.4(6)
_cell_formula_units_Z              4
_cell_measurement_reflns_used      9799
_cell_measurement_temperature      120(2)
_cell_measurement_theta_max        27.480
_cell_measurement_theta_min        2.881
_shelx_estimated_absorpt_T_max     0.868
_shelx_estimated_absorpt_T_min     0.851
_exptl_absorpt_coefficient_mu      2.246
_exptl_absorpt_correction_T_max    0.7456
_exptl_absorpt_correction_T_min    0.6786
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details    
 'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0633 before and 0.0572 after correction. The Ratio of minimum to maximum transmission is 0.9101. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details     ?
_exptl_crystal_colour              colourless
_exptl_crystal_colour_primary      colourless
_exptl_crystal_density_diffrn      1.524
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         block
_exptl_crystal_F_000               3744
_exptl_crystal_size_max            0.074
_exptl_crystal_size_mid            0.072
_exptl_crystal_size_min            0.065
_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.0278
_diffrn_reflns_av_unetI/netI       0.0307
_diffrn_reflns_Laue_measured_fraction_full  0.998
_diffrn_reflns_Laue_measured_fraction_max  0.998
_diffrn_reflns_limit_h_max         17
_diffrn_reflns_limit_h_min         -15
_diffrn_reflns_limit_k_max         28
_diffrn_reflns_limit_k_min         -30
_diffrn_reflns_limit_l_max         27
_diffrn_reflns_limit_l_min         -29
_diffrn_reflns_number              35790
_diffrn_reflns_point_group_measured_fraction_full  0.996
_diffrn_reflns_point_group_measured_fraction_max  0.996
_diffrn_reflns_theta_full          25.242
_diffrn_reflns_theta_max           25.999
_diffrn_reflns_theta_min           1.666
_diffrn_ambient_temperature        119.99
_diffrn_detector                   'Bruker PHOTON 100 CMOS detector'
_diffrn_detector_area_resol_mean   ?
_diffrn_detector_type              'CMOS active pixel sensor detector'
_diffrn_measured_fraction_theta_full  0.998
_diffrn_measured_fraction_theta_max  0.998
_diffrn_measurement_device_type    'Bruker D8 QUEST'
_diffrn_measurement_method         'φ and ω scans'
_diffrn_radiation_monochromator    'mirror optics'
_diffrn_radiation_type             MoK\a
_diffrn_radiation_wavelength       0.71073
_diffrn_source                     'I\mS microfocus'
_diffrn_standards_number           0
_reflns_Friedel_coverage           0.828
_reflns_Friedel_fraction_full      0.993
_reflns_Friedel_fraction_max       0.993
_reflns_number_gt                  7592
_reflns_number_total               7966
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression       'I > 2σ(I)'
_computing_cell_refinement         'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection         'APEX3 v2016.1-0'
_computing_data_reduction          'SAINT v8.37A (Bruker, 2015)'
_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_diff_density_max           2.139
_refine_diff_density_min           -1.600
_refine_diff_density_rms           0.097
_refine_ls_abs_structure_details
;
 Flack x determined using 3205 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack     0.010(3)
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     1.083
_refine_ls_hydrogen_treatment      constr
_refine_ls_matrix_type             full
_refine_ls_number_parameters       431
_refine_ls_number_reflns           7966
_refine_ls_number_restraints       18
_refine_ls_R_factor_all            0.0349
_refine_ls_R_factor_gt             0.0326
_refine_ls_restrained_S_all        1.105
_refine_ls_shift/su_max            0.006
_refine_ls_shift/su_mean           0.000
_refine_ls_structure_factor_coef   Fsqd
_refine_ls_weighting_details      
 'w=1/[σ²(Fo²)+(0.0137P)²+53.9791P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.0706
_refine_ls_wR_factor_ref           0.0715
_refine_special_details            ?
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All O(H) groups, All O(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(O3) \\sim Ueq, Uanis(C37) \\sim Ueq, Uanis(C38) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
3.a Riding coordinates:
 O1W(H1W), O2W(H2WA,H2WB), O3W(H3WA,H3WB), O3(H3)
3.b Ternary CH refined with riding coordinates:
 C1(H1), C19(H19)
3.c Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B), C20(H20A,
 H20B), C21(H21A,H21B), C22(H22A,H22B), C23(H23A,H23B), C24(H24A,H24B),
 C37(H37A,H37B)
3.d Aromatic/amide H refined with riding coordinates:
 C8(H8), C9(H9), C10(H10), C11(H11), C12(H12), C14(H14), C15(H15), C16(H16),
 C17(H17), C18(H18), C26(H26), C27(H27), C28(H28), C29(H29), C30(H30), C32(H32),
  C33(H33), C34(H34), C35(H35), C36(H36)
3.e Idealised Me refined as rotating group:
 C38(H38A,H38B,H38C)
;
_atom_sites_solution_hydrogens     mixed
_atom_sites_solution_primary       dual
_atom_sites_solution_secondary     ?
loop_
  _atom_site_label
  _atom_site_type_symbol
  _atom_site_fract_x
  _atom_site_fract_y
  _atom_site_fract_z
  _atom_site_U_iso_or_equiv
  _atom_site_adp_type
  _atom_site_occupancy
  _atom_site_site_symmetry_order
  _atom_site_calc_flag
  _atom_site_refinement_flags_posn
  _atom_site_refinement_flags_adp
  _atom_site_refinement_flags_occupancy
  _atom_site_disorder_assembly
  _atom_site_disorder_group
 Ho1 Ho -0.500000 -0.21571(2) -0.250000 0.01295(9) Uani 1 2 d S T P . .
 I1 I -0.500000 -0.42031(2) -0.250000 0.02293(13) Uani 1 2 d S T P . .
 I2 I -0.21453(4) -0.28073(3) -0.14214(3) 0.0627(2) Uani 1 1 d . . . . .
 P1 P -0.36694(13) -0.22131(7) -0.38553(7) 0.0207(4) Uani 1 1 d . . . . .
 P2 P -0.28890(14) -0.02686(7) -0.21520(8) 0.0193(4) Uani 1 1 d . . . . .
 O1 O -0.4198(3) -0.21408(19) -0.33033(17) 0.0199(9) Uani 1 1 d . . . . .
 O2 O -0.3470(4) -0.07778(19) -0.2054(2) 0.0261(11) Uani 1 1 d . . . . .
 O1W O -0.500000 -0.1205(2) -0.250000 0.0231(13) Uani 1 2 d S T P . .
 H1W H -0.449880 -0.106555 -0.235490 0.028 Uiso 1 1 d R . . . .
 O2W O -0.3658(3) -0.18549(19) -0.19950(19) 0.0225(10) Uani 1 1 d . . . . .
 H2WA H -0.320402 -0.203915 -0.184926 0.027 Uiso 1 1 d R . . . .
 H2WB H -0.354462 -0.151515 -0.199496 0.027 Uiso 1 1 d R . . . .
 O3W O -0.4130(3) -0.29298(17) -0.2234(2) 0.0238(10) Uani 1 1 d . . . . .
 H3WA H -0.422831 -0.327079 -0.224989 0.029 Uiso 1 1 d R . . . .
 H3WB H -0.363491 -0.284339 -0.204409 0.029 Uiso 1 1 d R . . . .
 C1 C -0.4024(5) -0.2825(3) -0.4220(3) 0.0231(14) Uani 1 1 d . . . . .
 H1 H -0.366555 -0.284846 -0.458657 0.028 Uiso 1 1 calc R . . . .
 C2 C -0.5095(6) -0.2806(3) -0.4355(3) 0.0297(15) Uani 1 1 d . . . . .
 H2A H -0.545747 -0.275112 -0.399900 0.036 Uiso 1 1 calc R . . . .
 H2B H -0.522965 -0.249554 -0.461175 0.036 Uiso 1 1 calc R . . . .
 C3 C -0.5403(6) -0.3338(3) -0.4638(3) 0.0363(19) Uani 1 1 d . . . . .
 H3A H -0.609529 -0.332547 -0.470818 0.044 Uiso 1 1 calc R . . . .
 H3B H -0.508149 -0.337265 -0.501003 0.044 Uiso 1 1 calc R . . . .
 C4 C -0.5175(6) -0.3839(3) -0.4277(3) 0.0325(19) Uani 1 1 d . . . . .
 H4A H -0.554041 -0.382586 -0.391731 0.039 Uiso 1 1 calc R . . . .
 H4B H -0.535567 -0.417423 -0.448436 0.039 Uiso 1 1 calc R . . . .
 C5 C -0.4116(7) -0.3847(3) -0.4147(4) 0.0335(19) Uani 1 1 d . . . . .
 H5A H -0.397394 -0.416425 -0.390000 0.040 Uiso 1 1 calc R . . . .
 H5B H -0.376053 -0.389525 -0.450656 0.040 Uiso 1 1 calc R . . . .
 C6 C -0.3774(6) -0.3329(3) -0.3853(3) 0.0299(17) Uani 1 1 d . . . . .
 H6A H -0.307871 -0.334667 -0.379654 0.036 Uiso 1 1 calc R . . . .
 H6B H -0.407830 -0.329572 -0.347557 0.036 Uiso 1 1 calc R . . . .
 C7 C -0.2426(5) -0.2239(3) -0.3708(3) 0.0266(15) Uani 1 1 d . . . . .
 C8 C -0.1756(6) -0.2344(3) -0.4125(3) 0.038(2) Uani 1 1 d . . . . .
 H8 H -0.195732 -0.240098 -0.450560 0.046 Uiso 1 1 calc R . . . .
 C9 C -0.0794(6) -0.2366(4) -0.3996(4) 0.046(2) Uani 1 1 d . . . . .
 H9 H -0.034617 -0.244606 -0.428609 0.055 Uiso 1 1 calc R . . . .
 C10 C -0.0489(6) -0.2273(3) -0.3448(5) 0.049(3) Uani 1 1 d . . . . .
 H10 H 0.016923 -0.227451 -0.336174 0.059 Uiso 1 1 calc R . . . .
 C11 C -0.1150(6) -0.2176(4) -0.3021(4) 0.045(2) Uani 1 1 d . . . . .
 H11 H -0.094807 -0.211955 -0.263991 0.054 Uiso 1 1 calc R . . . .
 C12 C -0.2110(5) -0.2161(3) -0.3157(3) 0.0341(16) Uani 1 1 d . . . . .
 H12 H -0.255939 -0.209634 -0.286413 0.041 Uiso 1 1 calc R . . . .
 C13 C -0.3890(6) -0.1642(3) -0.4313(3) 0.0266(16) Uani 1 1 d . . . . .
 C14 C -0.3571(6) -0.1634(3) -0.4874(3) 0.0293(17) Uani 1 1 d . . . . .
 H14 H -0.323268 -0.193856 -0.502076 0.035 Uiso 1 1 calc R . . . .
 C15 C -0.3742(8) -0.1192(4) -0.5218(4) 0.048(3) Uani 1 1 d . . . . .
 H15 H -0.354103 -0.119449 -0.560405 0.057 Uiso 1 1 calc R . . . .
 C16 C -0.4208(8) -0.0744(3) -0.5000(4) 0.054(3) Uani 1 1 d . . . . .
 H16 H -0.429748 -0.042944 -0.522989 0.064 Uiso 1 1 calc R . . . .
 C17 C -0.4545(8) -0.0749(4) -0.4445(4) 0.049(3) Uani 1 1 d . . . . .
 H17 H -0.488343 -0.044319 -0.430158 0.059 Uiso 1 1 calc R . . . .
 C18 C -0.4391(7) -0.1196(3) -0.4103(3) 0.038(2) Uani 1 1 d . . . . .
 H18 H -0.462679 -0.120073 -0.372450 0.045 Uiso 1 1 calc R . . . .
 C19 C -0.1792(5) -0.0287(3) -0.1752(3) 0.0199(14) Uani 1 1 d . . . . .
 H19 H -0.145259 0.006648 -0.181350 0.024 Uiso 1 1 calc R . . . .
 C20 C -0.1151(6) -0.0751(3) -0.1968(3) 0.0311(17) Uani 1 1 d . . . . .
 H20A H -0.149529 -0.110226 -0.194022 0.037 Uiso 1 1 calc R . . . .
 H20B H -0.099149 -0.068808 -0.237232 0.037 Uiso 1 1 calc R . . . .
 C21 C -0.0235(5) -0.0784(3) -0.1617(3) 0.035(2) Uani 1 1 d . . . . .
 H21A H 0.015375 -0.109424 -0.175175 0.042 Uiso 1 1 calc R . . . .
 H21B H 0.013690 -0.044505 -0.167069 0.042 Uiso 1 1 calc R . . . .
 C22 C -0.0464(6) -0.0858(3) -0.0988(3) 0.0375(19) Uani 1 1 d . . . . .
 H22A H -0.079400 -0.121030 -0.093241 0.045 Uiso 1 1 calc R . . . .
 H22B H 0.013389 -0.086807 -0.076733 0.045 Uiso 1 1 calc R . . . .
 C23 C -0.1085(6) -0.0398(3) -0.0769(3) 0.0324(18) Uani 1 1 d . . . . .
 H23A H -0.072856 -0.005037 -0.078897 0.039 Uiso 1 1 calc R . . . .
 H23B H -0.124522 -0.046667 -0.036541 0.039 Uiso 1 1 calc R . . . .
 C24 C -0.2005(6) -0.0344(3) -0.1115(3) 0.0259(16) Uani 1 1 d . . . . .
 H24A H -0.240544 -0.067014 -0.105173 0.031 Uiso 1 1 calc R . . . .
 H24B H -0.236250 -0.002037 -0.098325 0.031 Uiso 1 1 calc R . . . .
 C25 C -0.3550(5) 0.0326(3) -0.1941(3) 0.0213(14) Uani 1 1 d . . . . .
 C26 C -0.3136(5) 0.0847(3) -0.1918(3) 0.0286(17) Uani 1 1 d . . . . .
 H26 H -0.247804 0.089076 -0.199243 0.034 Uiso 1 1 calc R . . . .
 C27 C -0.3694(6) 0.1297(3) -0.1787(4) 0.037(2) Uani 1 1 d . . . . .
 H27 H -0.341840 0.165108 -0.177603 0.045 Uiso 1 1 calc R . . . .
 C28 C -0.4654(6) 0.1231(3) -0.1671(4) 0.043(2) Uani 1 1 d . . . . .
 H28 H -0.503598 0.153993 -0.158753 0.051 Uiso 1 1 calc R . . . .
 C29 C -0.5057(7) 0.0715(3) -0.1676(3) 0.0378(17) Uani 1 1 d . . . . .
 H29 H -0.570910 0.067043 -0.158481 0.045 Uiso 1 1 calc R . . . .
 C30 C -0.4516(5) 0.0267(3) -0.1814(3) 0.0275(16) Uani 1 1 d . . . . .
 H30 H -0.479955 -0.008441 -0.182295 0.033 Uiso 1 1 calc R . . . .
 C31 C -0.2599(5) -0.0198(3) -0.2901(3) 0.0230(16) Uani 1 1 d . . . . .
 C32 C -0.2500(7) -0.0680(4) -0.3213(4) 0.044(2) Uani 1 1 d . . . . .
 H32 H -0.261021 -0.102424 -0.303970 0.053 Uiso 1 1 calc R . . . .
 C33 C -0.2233(9) -0.0647(5) -0.3788(4) 0.066(3) Uani 1 1 d . . . . .
 H33 H -0.215180 -0.097156 -0.400311 0.079 Uiso 1 1 calc R . . . .
 C34 C -0.2090(7) -0.0153(4) -0.4040(4) 0.048(2) Uani 1 1 d . . . . .
 H34 H -0.193725 -0.013438 -0.443313 0.057 Uiso 1 1 calc R . . . .
 C35 C -0.2168(6) 0.0317(4) -0.3727(4) 0.041(2) Uani 1 1 d . . . . .
 H35 H -0.205632 0.065994 -0.390354 0.050 Uiso 1 1 calc R . . . .
 C36 C -0.2407(5) 0.0296(3) -0.3155(3) 0.0285(16) Uani 1 1 d . . . . .
 H36 H -0.243844 0.062248 -0.293814 0.034 Uiso 1 1 calc R . . . .
 O3 O -0.2554(9) -0.1957(9) -0.0288(5) 0.201(8) Uani 1 1 d . U . . .
 H3 H -0.234614 -0.208450 -0.058341 0.241 Uiso 1 1 d R . . . .
 C37 C -0.3092(15) -0.1561(6) -0.0310(7) 0.106(5) Uani 1 1 d . U . . .
 H37A H -0.370570 -0.170894 -0.044573 0.128 Uiso 1 1 calc R . . . .
 H37B H -0.284600 -0.133129 -0.062282 0.128 Uiso 1 1 calc R . . . .
 C38 C -0.3339(11) -0.1177(10) 0.0151(7) 0.137(8) Uani 1 1 d . U . . .
 H38A H -0.304528 -0.082201 0.007499 0.206 Uiso 1 1 calc GR . . . .
 H38B H -0.310608 -0.131936 0.051439 0.206 Uiso 1 1 calc GR . . . .
 H38C H -0.402957 -0.113436 0.016887 0.206 Uiso 1 1 calc GR . . . .


_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
 Ho1 O1 2.202(4) 3_454 ?
 Ho1 O1 2.202(4) . ?
 Ho1 O1W 2.334(5) . ?
 Ho1 O2W 2.354(4) 3_454 ?
 Ho1 O2W 2.354(4) . ?
 Ho1 O3W 2.342(4) . ?
 Ho1 O3W 2.342(4) 3_454 ?
 P1 O1 1.507(4) . ?
 P1 C1 1.798(7) . ?
 P1 C7 1.788(7) . ?
 P1 C13 1.793(7) . ?
 P2 O2 1.511(5) . ?
 P2 C19 1.810(7) . ?
 P2 C25 1.799(7) . ?
 P2 C31 1.815(7) . ?
 O1W H1W 0.8561 . ?
 O1W H1W 0.8561 3_454 ?
 O2W H2WA 0.8549 . ?
 O2W H2WB 0.8479 . ?
 O3W H3WA 0.8481 . ?
 O3W H3WB 0.8555 . ?
 C1 H1 1.0000 . ?
 C1 C2 1.544(10) . ?
 C1 C6 1.547(10) . ?
 C2 H2A 0.9900 . ?
 C2 H2B 0.9900 . ?
 C2 C3 1.528(10) . ?
 C3 H3A 0.9900 . ?
 C3 H3B 0.9900 . ?
 C3 C4 1.526(11) . ?
 C4 H4A 0.9900 . ?
 C4 H4B 0.9900 . ?
 C4 C5 1.525(12) . ?
 C5 H5A 0.9900 . ?
 C5 H5B 0.9900 . ?
 C5 C6 1.525(10) . ?
 C6 H6A 0.9900 . ?
 C6 H6B 0.9900 . ?
 C7 C8 1.386(10) . ?
 C7 C12 1.382(11) . ?
 C8 H8 0.9500 . ?
 C8 C9 1.391(13) . ?
 C9 H9 0.9500 . ?
 C9 C10 1.378(14) . ?
 C10 H10 0.9500 . ?
 C10 C11 1.389(12) . ?
 C11 H11 0.9500 . ?
 C11 C12 1.391(11) . ?
 C12 H12 0.9500 . ?
 C13 C14 1.396(10) . ?
 C13 C18 1.391(10) . ?
 C14 H14 0.9500 . ?
 C14 C15 1.375(11) . ?
 C15 H15 0.9500 . ?
 C15 C16 1.379(13) . ?
 C16 H16 0.9500 . ?
 C16 C17 1.388(12) . ?
 C17 H17 0.9500 . ?
 C17 C18 1.378(11) . ?
 C18 H18 0.9500 . ?
 C19 H19 1.0000 . ?
 C19 C20 1.539(9) . ?
 C19 C24 1.535(9) . ?
 C20 H20A 0.9900 . ?
 C20 H20B 0.9900 . ?
 C20 C21 1.533(11) . ?
 C21 H21A 0.9900 . ?
 C21 H21B 0.9900 . ?
 C21 C22 1.525(11) . ?
 C22 H22A 0.9900 . ?
 C22 H22B 0.9900 . ?
 C22 C23 1.518(12) . ?
 C23 H23A 0.9900 . ?
 C23 H23B 0.9900 . ?
 C23 C24 1.537(11) . ?
 C24 H24A 0.9900 . ?
 C24 H24B 0.9900 . ?
 C25 C26 1.405(10) . ?
 C25 C30 1.402(10) . ?
 C26 H26 0.9500 . ?
 C26 C27 1.391(11) . ?
 C27 H27 0.9500 . ?
 C27 C28 1.392(12) . ?
 C28 H28 0.9500 . ?
 C28 C29 1.387(12) . ?
 C29 H29 0.9500 . ?
 C29 C30 1.375(10) . ?
 C30 H30 0.9500 . ?
 C31 C32 1.399(11) . ?
 C31 C36 1.377(10) . ?
 C32 H32 0.9500 . ?
 C32 C33 1.405(13) . ?
 C33 H33 0.9500 . ?
 C33 C34 1.363(14) . ?
 C34 H34 0.9500 . ?
 C34 C35 1.372(13) . ?
 C35 H35 0.9500 . ?
 C35 C36 1.389(11) . ?
 C36 H36 0.9500 . ?
 O3 H3 0.8166 . ?
 O3 C37 1.23(2) . ?
 C37 H37A 0.9900 . ?
 C37 H37B 0.9900 . ?
 C37 C38 1.48(2) . ?
 C38 H38A 0.9800 . ?
 C38 H38B 0.9800 . ?
 C38 H38C 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
 O1 Ho1 O1 177.9(2) 3_454 . ?
 O1 Ho1 O1W 88.96(12) 3_454 . ?
 O1 Ho1 O1W 88.96(12) . . ?
 O1 Ho1 O2W 88.53(16) . 3_454 ?
 O1 Ho1 O2W 88.53(16) 3_454 . ?
 O1 Ho1 O2W 90.81(16) 3_454 3_454 ?
 O1 Ho1 O2W 90.81(16) . . ?
 O1 Ho1 O3W 93.11(17) . 3_454 ?
 O1 Ho1 O3W 93.11(17) 3_454 . ?
 O1 Ho1 O3W 88.57(16) 3_454 3_454 ?
 O1 Ho1 O3W 88.57(16) . . ?
 O1W Ho1 O2W 71.65(11) . . ?
 O1W Ho1 O2W 71.65(11) . 3_454 ?
 O1W Ho1 O3W 143.99(11) . 3_454 ?
 O1W Ho1 O3W 143.99(11) . . ?
 O2W Ho1 O2W 143.3(2) 3_454 . ?
 O3W Ho1 O2W 144.14(16) 3_454 . ?
 O3W Ho1 O2W 72.47(16) . . ?
 O3W Ho1 O2W 72.47(16) 3_454 3_454 ?
 O3W Ho1 O2W 144.14(16) . 3_454 ?
 O3W Ho1 O3W 72.0(2) . 3_454 ?
 O1 P1 C1 111.8(3) . . ?
 O1 P1 C7 108.8(3) . . ?
 O1 P1 C13 109.8(3) . . ?
 C7 P1 C1 109.6(3) . . ?
 C7 P1 C13 108.3(4) . . ?
 C13 P1 C1 108.5(3) . . ?
 O2 P2 C19 111.3(3) . . ?
 O2 P2 C25 110.2(3) . . ?
 O2 P2 C31 110.5(3) . . ?
 C19 P2 C31 108.2(3) . . ?
 C25 P2 C19 108.6(3) . . ?
 C25 P2 C31 107.9(3) . . ?
 P1 O1 Ho1 172.1(3) . . ?
 Ho1 O1W H1W 113.6 . . ?
 Ho1 O1W H1W 113.563(1) . 3_454 ?
 H1W O1W H1W 132.9 . 3_454 ?
 Ho1 O2W H2WA 129.6 . . ?
 Ho1 O2W H2WB 117.4 . . ?
 H2WA O2W H2WB 112.2 . . ?
 Ho1 O3W H3WA 134.4 . . ?
 Ho1 O3W H3WB 111.5 . . ?
 H3WA O3W H3WB 113.6 . . ?
 P1 C1 H1 108.6 . . ?
 C2 C1 P1 110.2(5) . . ?
 C2 C1 H1 108.6 . . ?
 C2 C1 C6 111.2(6) . . ?
 C6 C1 P1 109.7(5) . . ?
 C6 C1 H1 108.6 . . ?
 C1 C2 H2A 109.7 . . ?
 C1 C2 H2B 109.7 . . ?
 H2A C2 H2B 108.2 . . ?
 C3 C2 C1 110.0(6) . . ?
 C3 C2 H2A 109.7 . . ?
 C3 C2 H2B 109.7 . . ?
 C2 C3 H3A 109.1 . . ?
 C2 C3 H3B 109.1 . . ?
 H3A C3 H3B 107.8 . . ?
 C4 C3 C2 112.6(6) . . ?
 C4 C3 H3A 109.1 . . ?
 C4 C3 H3B 109.1 . . ?
 C3 C4 H4A 109.8 . . ?
 C3 C4 H4B 109.8 . . ?
 H4A C4 H4B 108.3 . . ?
 C5 C4 C3 109.2(7) . . ?
 C5 C4 H4A 109.8 . . ?
 C5 C4 H4B 109.8 . . ?
 C4 C5 H5A 109.0 . . ?
 C4 C5 H5B 109.0 . . ?
 H5A C5 H5B 107.8 . . ?
 C6 C5 C4 112.9(6) . . ?
 C6 C5 H5A 109.0 . . ?
 C6 C5 H5B 109.0 . . ?
 C1 C6 H6A 109.7 . . ?
 C1 C6 H6B 109.7 . . ?
 C5 C6 C1 110.0(6) . . ?
 C5 C6 H6A 109.7 . . ?
 C5 C6 H6B 109.7 . . ?
 H6A C6 H6B 108.2 . . ?
 C8 C7 P1 122.5(6) . . ?
 C12 C7 P1 119.6(5) . . ?
 C12 C7 C8 117.9(7) . . ?
 C7 C8 H8 119.4 . . ?
 C7 C8 C9 121.2(8) . . ?
 C9 C8 H8 119.4 . . ?
 C8 C9 H9 120.0 . . ?
 C10 C9 C8 120.1(8) . . ?
 C10 C9 H9 120.0 . . ?
 C9 C10 H10 120.2 . . ?
 C9 C10 C11 119.7(8) . . ?
 C11 C10 H10 120.2 . . ?
 C10 C11 H11 120.3 . . ?
 C10 C11 C12 119.4(9) . . ?
 C12 C11 H11 120.3 . . ?
 C7 C12 C11 121.8(7) . . ?
 C7 C12 H12 119.1 . . ?
 C11 C12 H12 119.1 . . ?
 C14 C13 P1 121.5(5) . . ?
 C18 C13 P1 119.3(5) . . ?
 C18 C13 C14 119.3(7) . . ?
 C13 C14 H14 119.6 . . ?
 C15 C14 C13 120.7(7) . . ?
 C15 C14 H14 119.6 . . ?
 C14 C15 H15 120.2 . . ?
 C14 C15 C16 119.5(8) . . ?
 C16 C15 H15 120.2 . . ?
 C15 C16 H16 119.8 . . ?
 C15 C16 C17 120.4(8) . . ?
 C17 C16 H16 119.8 . . ?
 C16 C17 H17 120.0 . . ?
 C18 C17 C16 120.1(8) . . ?
 C18 C17 H17 120.0 . . ?
 C13 C18 H18 120.1 . . ?
 C17 C18 C13 119.9(7) . . ?
 C17 C18 H18 120.1 . . ?
 P2 C19 H19 108.2 . . ?
 C20 C19 P2 110.5(5) . . ?
 C20 C19 H19 108.2 . . ?
 C24 C19 P2 110.0(5) . . ?
 C24 C19 H19 108.2 . . ?
 C24 C19 C20 111.6(6) . . ?
 C19 C20 H20A 109.5 . . ?
 C19 C20 H20B 109.5 . . ?
 H20A C20 H20B 108.1 . . ?
 C21 C20 C19 110.9(6) . . ?
 C21 C20 H20A 109.5 . . ?
 C21 C20 H20B 109.5 . . ?
 C20 C21 H21A 109.6 . . ?
 C20 C21 H21B 109.6 . . ?
 H21A C21 H21B 108.1 . . ?
 C22 C21 C20 110.4(6) . . ?
 C22 C21 H21A 109.6 . . ?
 C22 C21 H21B 109.6 . . ?
 C21 C22 H22A 109.4 . . ?
 C21 C22 H22B 109.4 . . ?
 H22A C22 H22B 108.0 . . ?
 C23 C22 C21 111.2(6) . . ?
 C23 C22 H22A 109.4 . . ?
 C23 C22 H22B 109.4 . . ?
 C22 C23 H23A 109.3 . . ?
 C22 C23 H23B 109.3 . . ?
 C22 C23 C24 111.8(7) . . ?
 H23A C23 H23B 107.9 . . ?
 C24 C23 H23A 109.3 . . ?
 C24 C23 H23B 109.3 . . ?
 C19 C24 C23 111.1(6) . . ?
 C19 C24 H24A 109.4 . . ?
 C19 C24 H24B 109.4 . . ?
 C23 C24 H24A 109.4 . . ?
 C23 C24 H24B 109.4 . . ?
 H24A C24 H24B 108.0 . . ?
 C26 C25 P2 122.1(5) . . ?
 C30 C25 P2 118.6(5) . . ?
 C30 C25 C26 119.2(7) . . ?
 C25 C26 H26 120.1 . . ?
 C27 C26 C25 119.7(7) . . ?
 C27 C26 H26 120.1 . . ?
 C26 C27 H27 120.0 . . ?
 C26 C27 C28 120.0(7) . . ?
 C28 C27 H27 120.0 . . ?
 C27 C28 H28 119.9 . . ?
 C29 C28 C27 120.3(8) . . ?
 C29 C28 H28 119.9 . . ?
 C28 C29 H29 119.9 . . ?
 C30 C29 C28 120.2(8) . . ?
 C30 C29 H29 119.9 . . ?
 C25 C30 H30 119.7 . . ?
 C29 C30 C25 120.5(7) . . ?
 C29 C30 H30 119.7 . . ?
 C32 C31 P2 116.8(6) . . ?
 C36 C31 P2 123.3(6) . . ?
 C36 C31 C32 119.7(7) . . ?
 C31 C32 H32 120.6 . . ?
 C31 C32 C33 118.9(9) . . ?
 C33 C32 H32 120.6 . . ?
 C32 C33 H33 119.7 . . ?
 C34 C33 C32 120.6(9) . . ?
 C34 C33 H33 119.7 . . ?
 C33 C34 H34 119.9 . . ?
 C33 C34 C35 120.1(8) . . ?
 C35 C34 H34 119.9 . . ?
 C34 C35 H35 119.8 . . ?
 C34 C35 C36 120.5(8) . . ?
 C36 C35 H35 119.8 . . ?
 C31 C36 C35 120.1(8) . . ?
 C31 C36 H36 119.9 . . ?
 C35 C36 H36 119.9 . . ?
 C37 O3 H3 119.1 . . ?
 O3 C37 H37A 105.3 . . ?
 O3 C37 H37B 105.3 . . ?
 O3 C37 C38 128.0(16) . . ?
 H37A C37 H37B 106.0 . . ?
 C38 C37 H37A 105.3 . . ?
 C38 C37 H37B 105.3 . . ?
 C37 C38 H38A 109.5 . . ?
 C37 C38 H38B 109.5 . . ?
 C37 C38 H38C 109.5 . . ?
 H38A C38 H38B 109.5 . . ?
 H38A C38 H38C 109.5 . . ?
 H38B C38 H38C 109.5 . . ?

_olex2_submission_special_instructions  'No special instructions were received'
