# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1891339'
loop_
_audit_author_name
_audit_author_address
'Leilei Li'
;Xian shiyou university
China
;
_audit_update_record             
;
2020-03-09 deposited with the CCDC.	2020-04-23 downloaded from the CCDC.
;
_audit_creation_date             2019-04-17
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C12 H46 Ho N6 O7 P2, 3(Br), 2(C6 H18 N3 O P)'
_chemical_formula_sum            'C24 H82 Br3 Ho N12 O9 P4'
_chemical_formula_weight         1211.55
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O N Br Ho'
_chemical_oxdiff_usercomment     LLL
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'
Br Br -0.2901 2.4595 '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'
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'

_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      monoclinic
_space_group_IT_number           9
_space_group_name_H-M_alt        'C 1 c 1'
_space_group_name_Hall           'C -2yc'
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'

_cell_length_a                   15.2772(6)
_cell_length_b                   15.5914(4)
_cell_length_c                   22.7448(7)
_cell_angle_alpha                90
_cell_angle_beta                 106.623(4)
_cell_angle_gamma                90
_cell_volume                     5191.2(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5098
_cell_measurement_temperature    120.00(10)
_cell_measurement_theta_max      27.6890
_cell_measurement_theta_min      3.7050
_shelx_estimated_absorpt_T_max   0.501
_shelx_estimated_absorpt_T_min   0.501
_exptl_absorpt_coefficient_mu    4.006
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.26927
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.550
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2456
_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0440
_diffrn_reflns_av_unetI/netI     0.0942
_diffrn_reflns_Laue_measured_fraction_full 0.972
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            17040
_diffrn_reflns_point_group_measured_fraction_full 0.919
_diffrn_reflns_point_group_measured_fraction_max 0.943
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.009
_diffrn_reflns_theta_min         3.045
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.2116
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -4.00  38.00   1.00    3.00    --   18.94  37.00-150.00   42
  2  ω      7.00  60.00   1.00    3.00    --   18.94 -99.00-150.00   53
  3  ω     19.00  61.00   1.00    3.00    --   18.94 -99.00 -60.00   42
  4  ω    -47.00 -22.00   1.00    3.00    --  -20.11  77.00 150.00   25
  5  ω    -90.00  19.00   1.00    3.00    --  -20.11 -19.00-150.00  109
  6  ω     -1.00  45.00   1.00    3.00    --  -20.11  77.00 150.00   46
  7  ω    -90.00  10.00   1.00    3.00    --  -20.11 -77.00  30.00  100
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0263133000
_diffrn_orient_matrix_UB_12      -0.0379778000
_diffrn_orient_matrix_UB_13      -0.0019950000
_diffrn_orient_matrix_UB_21      -0.0265719000
_diffrn_orient_matrix_UB_22      0.0119130000
_diffrn_orient_matrix_UB_23      -0.0298718000
_diffrn_orient_matrix_UB_31      0.0308256000
_diffrn_orient_matrix_UB_32      -0.0220033000
_diffrn_orient_matrix_UB_33      -0.0127854000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.887
_reflns_Friedel_fraction_full    0.865
_reflns_Friedel_fraction_max     0.887
_reflns_number_gt                7604
_reflns_number_total             8612
_reflns_odcompleteness_completeness 99.78
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_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    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         1.334
_refine_diff_density_min         -0.899
_refine_diff_density_rms         0.115
_refine_ls_abs_structure_details 
;
 Flack x determined using 2906 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.012(8)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.984
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     549
_refine_ls_number_reflns         8612
_refine_ls_number_restraints     64
_refine_ls_R_factor_all          0.0521
_refine_ls_R_factor_gt           0.0420
_refine_ls_restrained_S_all      0.986
_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)]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0609
_refine_ls_wR_factor_ref         0.0670
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 H32B-O41
 2 with sigma of 0.02
 C16A-N51 = C16B-N51 = C15A-N51 = C15B-N51
 1.47 with sigma of 0.01
 N0AA-C2AA = N0AA-C17 = N0AA-C6 = N0AA-C18
 1.47 with sigma of 0.02
 H14A-H6C
 2.4 with sigma of 0.02
 H14A-H6A
 2.4 with sigma of 0.02
 H0AC_$1-H15D
 2.2 with sigma of 0.02
 H58B-H29A
 2.2 with sigma of 0.02
 H29B-O41
 2 with sigma of 0.02
 H58B-O50
 2 with sigma of 0.02
3. Rigid bond restraints
 N51, C16B
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 N51, C15A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C2AA, N0AA, C6
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
Uanis(C15B) \\sim Ueq, Uanis(C15A) \\sim Ueq, Uanis(C16B) \\sim Ueq,
Uanis(C16A) \\sim Ueq: with sigma of 0.05 and sigma for terminal atoms of 0.1
Uanis(C16B) \\sim Ueq, Uanis(C15B) \\sim Ueq, Uanis(C15A) \\sim Ueq,
Uanis(C16A) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.04
Uanis(C16B) \\sim Ueq, Uanis(C15A) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C16B) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C2AA) \\sim Ueq, Uanis(N0AA) \\sim Ueq, Uanis(C6) \\sim Ueq: with sigma
of 0.005 and sigma for terminal atoms of 0.01
5. Others
 Sof(C15B)=Sof(H15A)=Sof(H15B)=Sof(H15C)=Sof(C16A)=Sof(H16D)=Sof(H16E)=
 Sof(H16F)=1-FVAR(1)
 Sof(C16B)=Sof(H16A)=Sof(H16B)=Sof(H16C)=Sof(C15A)=Sof(H15D)=Sof(H15E)=
 Sof(H15F)=FVAR(1)
 Sof(C6)=Sof(H6A)=Sof(H6B)=Sof(H6C)=Sof(C2AA)=Sof(H2AA)=Sof(H2AB)=Sof(H2AC)=1-
 FVAR(2)
 Sof(C17)=Sof(H17A)=Sof(H17B)=Sof(H17C)=Sof(C18)=Sof(H18A)=Sof(H18B)=Sof(H18C)=
 FVAR(2)
6.a Rotating group:
 O29(H29A,H29B), O32(H32A,H32B), O58(H58A,H58B), O70(H70A,H70B), O76(H76A,H76B)
6.b Idealised Me refined as rotating group:
 C34(H34A,H34B,H34C), C44(H44A,H44B,H44C), C56(H56A,H56B,H56C), C57(H57A,H57B,
 H57C), C59(H59A,H59B,H59C), C60(H60A,H60B,H60C), C65(H65A,H65B,H65C), C71(H71A,
 H71B,H71C), C80(H80A,H80B,H80C), C91(H91A,H91B,H91C), C95(H95A,H95B,H95C),
 C3(H3A,H3B,H3C), C5(H5A,H5B,H5C), C8(H8A,H8B,H8C), C12(H12A,H12B,H12C),
 C14(H14A,H14B,H14C), C15B(H15A,H15B,H15C), C16B(H16A,H16B,H16C), C17(H17A,H17B,
 H17C), C18(H18A,H18B,H18C), C2(H2A,H2B,H2C), C4(H4A,H4B,H4C), C1AA(H1AA,H1AB,
 H1AC), C0AA(H0AA,H0AB,H0AC), C16A(H16D,H16E,H16F), C15A(H15D,H15E,H15F),
 C6(H6A,H6B,H6C), C2AA(H2AA,H2AB,H2AC)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_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 0.07731(3) 0.26330(3) 0.09123(2) 0.01869(12) Uani 1 1 d . . . . .
Br3 Br 0.12370(8) 0.54774(8) 0.16939(6) 0.0302(3) Uani 1 1 d . . . . .
Br4 Br 0.11889(9) -0.03091(8) 0.14059(6) 0.0387(3) Uani 1 1 d . . . . .
P5 P -0.1503(2) 0.2785(2) 0.10858(15) 0.0225(8) Uani 1 1 d . . . . .
P1 P 0.3033(2) 0.2882(2) 0.06616(15) 0.0244(8) Uani 1 1 d . . . . .
P6 P -0.0310(2) 0.4731(2) -0.11387(13) 0.0283(8) Uani 1 1 d . . . . .
P9 P -0.0016(2) 0.0742(2) -0.12840(13) 0.0280(8) Uani 1 1 d . . . . .
N16 N -0.1582(7) 0.2349(6) 0.1705(5) 0.025(3) Uani 1 1 d . . . . .
N18 N -0.0101(7) -0.0235(7) -0.1039(4) 0.040(3) Uani 1 1 d . . . . .
O19 O 0.2197(5) 0.2785(5) 0.0864(3) 0.026(2) Uani 1 1 d . . . . .
N21 N 0.2994(7) 0.2445(7) -0.0011(5) 0.030(3) Uani 1 1 d . . . . .
O22 O -0.0643(4) 0.2499(5) 0.0954(3) 0.0178(18) Uani 1 1 d . . . . .
N26 N -0.2341(6) 0.2574(7) 0.0470(4) 0.029(3) Uani 1 1 d . . . . .
N27 N -0.1592(7) 0.3797(7) 0.1203(5) 0.027(3) Uani 1 1 d . . . . .
O29 O 0.0203(4) 0.2737(5) -0.0162(3) 0.0255(18) Uani 1 1 d . . . . .
H29A H 0.0315 0.2268 -0.0333 0.038 Uiso 1 1 d DGR . . . .
H29B H 0.0503 0.3125 -0.0299 0.038 Uiso 1 1 d DGR . . . .
O32 O 0.0524(5) 0.4080(4) 0.0648(3) 0.0252(18) Uani 1 1 d . . . . .
H32A H 0.0310 0.4362 0.0915 0.038 Uiso 1 1 d GR . . . .
H32B H 0.0081 0.4134 0.0304 0.038 Uiso 1 1 d DGR . . . .
C34 C 0.0703(10) -0.0624(9) -0.0589(6) 0.059(4) Uani 1 1 d . . . . .
H34A H 0.0907 -0.1113 -0.0770 0.089 Uiso 1 1 calc GR . . . .
H34B H 0.0536 -0.0802 -0.0232 0.089 Uiso 1 1 calc GR . . . .
H34C H 0.1187 -0.0210 -0.0473 0.089 Uiso 1 1 calc GR . . . .
N36 N 0.3866(7) 0.2422(7) 0.1175(5) 0.027(3) Uani 1 1 d . . . . .
N39 N 0.0187(6) 0.4602(6) -0.1683(4) 0.025(2) Uani 1 1 d . . . . .
O41 O 0.0186(5) 0.4353(5) -0.0531(3) 0.040(2) Uani 1 1 d D . . . .
C44 C -0.3295(7) 0.2616(8) 0.0522(6) 0.037(4) Uani 1 1 d . . . . .
H44A H -0.3411 0.2121 0.0739 0.056 Uiso 1 1 calc GR . . . .
H44B H -0.3720 0.2629 0.0119 0.056 Uiso 1 1 calc GR . . . .
H44C H -0.3364 0.3126 0.0741 0.056 Uiso 1 1 calc GR . . . .
O50 O 0.0436(5) 0.1298(5) -0.0753(3) 0.032(2) Uani 1 1 d D . . . .
N51 N 0.0550(7) 0.0708(6) -0.1795(4) 0.033(2) Uani 1 1 d D U . . .
N53 N 0.3240(7) 0.3900(6) 0.0567(4) 0.025(3) Uani 1 1 d . . . . .
N54 N -0.0410(6) 0.5757(6) -0.1039(4) 0.031(2) Uani 1 1 d . . . . .
C56 C 0.3101(8) 0.4511(8) 0.1010(6) 0.039(4) Uani 1 1 d . . . . .
H56A H 0.2810 0.4231 0.1280 0.059 Uiso 1 1 calc GR . . . .
H56B H 0.2720 0.4971 0.0799 0.059 Uiso 1 1 calc GR . . . .
H56C H 0.3680 0.4737 0.1244 0.059 Uiso 1 1 calc GR . . . .
C57 C -0.1095(7) 0.4204(8) 0.1783(5) 0.032(3) Uani 1 1 d . . . . .
H57A H -0.0847 0.3770 0.2084 0.048 Uiso 1 1 calc GR . . . .
H57B H -0.1505 0.4561 0.1924 0.048 Uiso 1 1 calc GR . . . .
H57C H -0.0608 0.4548 0.1721 0.048 Uiso 1 1 calc GR . . . .
O58 O 0.0735(5) 0.1258(5) 0.0480(3) 0.032(2) Uani 1 1 d . . . . .
H58A H 0.1057 0.0866 0.0757 0.049 Uiso 1 1 d GR . . . .
H58B H 0.1036 0.1238 0.0186 0.049 Uiso 1 1 d DGR . . . .
C59 C -0.1823(8) 0.4230(10) -0.2074(5) 0.049(4) Uani 1 1 d . . . . .
H59A H -0.2259 0.4690 -0.2171 0.074 Uiso 1 1 calc GR . . . .
H59B H -0.2138 0.3691 -0.2153 0.074 Uiso 1 1 calc GR . . . .
H59C H -0.1414 0.4278 -0.2324 0.074 Uiso 1 1 calc GR . . . .
C60 C -0.2252(7) 0.2587(8) 0.2033(5) 0.038(3) Uani 1 1 d . . . . .
H60A H -0.2532 0.3124 0.1877 0.056 Uiso 1 1 calc GR . . . .
H60B H -0.1948 0.2642 0.2463 0.056 Uiso 1 1 calc GR . . . .
H60C H -0.2713 0.2151 0.1971 0.056 Uiso 1 1 calc GR . . . .
C65 C 0.0370(8) 0.3713(7) -0.1827(5) 0.041(3) Uani 1 1 d . . . . .
H65A H 0.0922 0.3517 -0.1537 0.061 Uiso 1 1 calc GR . . . .
H65B H 0.0437 0.3688 -0.2234 0.061 Uiso 1 1 calc GR . . . .
H65C H -0.0130 0.3355 -0.1804 0.061 Uiso 1 1 calc GR . . . .
O70 O 0.1248(5) 0.1675(5) 0.1742(3) 0.0268(18) Uani 1 1 d . . . . .
H70A H 0.0956 0.1189 0.1658 0.040 Uiso 1 1 d GR . . . .
H70B H 0.1080 0.1868 0.2053 0.040 Uiso 1 1 d GR . . . .
C71 C 0.4818(8) 0.2520(9) 0.1140(7) 0.053(5) Uani 1 1 d . . . . .
H71A H 0.5043 0.1974 0.1053 0.079 Uiso 1 1 calc GR . . . .
H71B H 0.5199 0.2732 0.1524 0.079 Uiso 1 1 calc GR . . . .
H71C H 0.4826 0.2918 0.0819 0.079 Uiso 1 1 calc GR . . . .
O76 O 0.1162(5) 0.3428(5) 0.1825(3) 0.0279(19) Uani 1 1 d . . . . .
H76A H 0.1038 0.3138 0.2114 0.042 Uiso 1 1 d GR . . . .
H76B H 0.0815 0.3874 0.1785 0.042 Uiso 1 1 d GR . . . .
C80 C -0.1885(8) 0.4413(9) 0.0701(6) 0.042(4) Uani 1 1 d . . . . .
H80A H -0.1360 0.4698 0.0641 0.063 Uiso 1 1 calc GR . . . .
H80B H -0.2284 0.4828 0.0799 0.063 Uiso 1 1 calc GR . . . .
H80C H -0.2203 0.4117 0.0331 0.063 Uiso 1 1 calc GR . . . .
C91 C 0.3731(9) 0.1790(10) 0.1602(6) 0.049(4) Uani 1 1 d . . . . .
H91A H 0.3089 0.1718 0.1548 0.074 Uiso 1 1 calc GR . . . .
H91B H 0.4023 0.1978 0.2014 0.074 Uiso 1 1 calc GR . . . .
H91C H 0.3991 0.1254 0.1529 0.074 Uiso 1 1 calc GR . . . .
C95 C 0.2323(7) 0.2777(8) -0.0559(5) 0.038(3) Uani 1 1 d . . . . .
H95A H 0.1789 0.2420 -0.0657 0.057 Uiso 1 1 calc GR . . . .
H95B H 0.2582 0.2777 -0.0897 0.057 Uiso 1 1 calc GR . . . .
H95C H 0.2158 0.3352 -0.0484 0.057 Uiso 1 1 calc GR . . . .
Br1 Br 0.11267(7) 0.24088(7) 0.30522(5) 0.0261(3) Uani 1 1 d . . . . .
N0AA N -0.1030(6) 0.1092(7) -0.1638(4) 0.045(3) Uani 1 1 d D U . . .
N4 N -0.1293(7) 0.4281(7) -0.1413(4) 0.044(3) Uani 1 1 d . . . . .
C3 C -0.1165(8) 0.1505(8) 0.1911(5) 0.037(4) Uani 1 1 d . . . . .
H3A H -0.1632 0.1109 0.1939 0.056 Uiso 1 1 calc GR . . . .
H3B H -0.0725 0.1565 0.2306 0.056 Uiso 1 1 calc GR . . . .
H3C H -0.0867 0.1295 0.1621 0.056 Uiso 1 1 calc GR . . . .
C5 C 0.3099(9) 0.1501(8) -0.0033(6) 0.045(4) Uani 1 1 d . . . . .
H5A H 0.3535 0.1310 0.0338 0.067 Uiso 1 1 calc GR . . . .
H5B H 0.3310 0.1351 -0.0379 0.067 Uiso 1 1 calc GR . . . .
H5C H 0.2521 0.1230 -0.0072 0.067 Uiso 1 1 calc GR . . . .
C8 C 0.3783(8) 0.4215(8) 0.0179(5) 0.040(3) Uani 1 1 d . . . . .
H8A H 0.4343 0.4455 0.0432 0.060 Uiso 1 1 calc GR . . . .
H8B H 0.3446 0.4649 -0.0093 0.060 Uiso 1 1 calc GR . . . .
H8C H 0.3917 0.3749 -0.0057 0.060 Uiso 1 1 calc GR . . . .
C12 C -0.2243(8) 0.1983(9) -0.0001(6) 0.048(4) Uani 1 1 d . . . . .
H12A H -0.1635 0.2023 -0.0040 0.072 Uiso 1 1 calc GR . . . .
H12B H -0.2676 0.2128 -0.0385 0.072 Uiso 1 1 calc GR . . . .
H12C H -0.2354 0.1408 0.0111 0.072 Uiso 1 1 calc GR . . . .
C14 C -0.0786(10) -0.0849(10) -0.1385(6) 0.085(6) Uani 1 1 d . . . . .
H14A H -0.1387 -0.0617 -0.1441 0.128 Uiso 1 1 calc DGR . . . .
H14B H -0.0729 -0.1378 -0.1161 0.128 Uiso 1 1 calc GR . . . .
H14C H -0.0691 -0.0954 -0.1778 0.128 Uiso 1 1 calc GR . . . .
C15B C 0.0551(16) -0.0020(10) -0.2181(9) 0.052(7) Uani 0.72(3) 1 d D U P A 2
H15A H 0.0436 -0.0532 -0.1981 0.078 Uiso 0.72(3) 1 calc GR . P A 2
H15B H 0.1136 -0.0065 -0.2258 0.078 Uiso 0.72(3) 1 calc GR . P A 2
H15C H 0.0084 0.0049 -0.2563 0.078 Uiso 0.72(3) 1 calc GR . P A 2
C16B C 0.044(4) 0.1507(18) -0.2152(19) 0.033(11) Uani 0.28(3) 1 d D U P A 1
H16A H 0.0992 0.1838 -0.2021 0.049 Uiso 0.28(3) 1 calc GR . P A 1
H16B H -0.0058 0.1832 -0.2087 0.049 Uiso 0.28(3) 1 calc GR . P A 1
H16C H 0.0316 0.1374 -0.2580 0.049 Uiso 0.28(3) 1 calc GR . P A 1
C17 C -0.1659(13) 0.122(3) -0.1252(10) 0.067(10) Uani 0.79(5) 1 d D . P B 3
H17A H -0.1946 0.0684 -0.1210 0.101 Uiso 0.79(5) 1 calc GR . P B 3
H17B H -0.2117 0.1633 -0.1443 0.101 Uiso 0.79(5) 1 calc GR . P B 3
H17C H -0.1318 0.1422 -0.0854 0.101 Uiso 0.79(5) 1 calc GR . P B 3
C18 C -0.1408(18) 0.115(2) -0.2301(7) 0.074(11) Uani 0.79(5) 1 d D . P B 3
H18A H -0.0938 0.1026 -0.2493 0.110 Uiso 0.79(5) 1 calc GR . P B 3
H18B H -0.1642 0.1715 -0.2411 0.110 Uiso 0.79(5) 1 calc GR . P B 3
H18C H -0.1894 0.0738 -0.2436 0.110 Uiso 0.79(5) 1 calc GR . P B 3
C2 C 0.0247(7) 0.6248(7) -0.0576(5) 0.033(3) Uani 1 1 d . . . . .
H2A H 0.0680 0.5866 -0.0315 0.050 Uiso 1 1 calc GR . . . .
H2B H -0.0065 0.6565 -0.0335 0.050 Uiso 1 1 calc GR . . . .
H2C H 0.0561 0.6639 -0.0772 0.050 Uiso 1 1 calc GR . . . .
C4 C -0.0974(8) 0.6298(8) -0.1543(5) 0.037(3) Uani 1 1 d . . . . .
H4A H -0.0583 0.6603 -0.1735 0.055 Uiso 1 1 calc GR . . . .
H4B H -0.1317 0.6701 -0.1379 0.055 Uiso 1 1 calc GR . . . .
H4C H -0.1386 0.5941 -0.1841 0.055 Uiso 1 1 calc GR . . . .
C1AA C 0.0962(7) 0.5163(7) -0.1670(5) 0.035(3) Uani 1 1 d . . . . .
H1AA H 0.0798 0.5748 -0.1621 0.052 Uiso 1 1 calc GR . . . .
H1AB H 0.1120 0.5105 -0.2047 0.052 Uiso 1 1 calc GR . . . .
H1AC H 0.1476 0.5004 -0.1333 0.052 Uiso 1 1 calc GR . . . .
C0AA C -0.1882(9) 0.4160(11) -0.0990(6) 0.081(7) Uani 1 1 d . . . . .
H0AA H -0.1514 0.4218 -0.0572 0.122 Uiso 1 1 calc GR . . . .
H0AB H -0.2153 0.3600 -0.1050 0.122 Uiso 1 1 calc GR . . . .
H0AC H -0.2355 0.4587 -0.1077 0.122 Uiso 1 1 calc DGR . . . .
C16A C 0.1040(16) 0.1450(11) -0.1952(10) 0.051(7) Uani 0.72(3) 1 d D U P A 2
H16D H 0.0750 0.1622 -0.2367 0.077 Uiso 0.72(3) 1 calc GR . P A 2
H16E H 0.1663 0.1293 -0.1910 0.077 Uiso 0.72(3) 1 calc GR . P A 2
H16F H 0.1027 0.1917 -0.1679 0.077 Uiso 0.72(3) 1 calc GR . P A 2
C15A C 0.119(3) 0.005(2) -0.184(2) 0.029(11) Uani 0.28(3) 1 d D U P A 1
H15D H 0.1760 0.0313 -0.1847 0.044 Uiso 0.28(3) 1 calc DGR . P A 1
H15E H 0.0951 -0.0273 -0.2210 0.044 Uiso 0.28(3) 1 calc GR . P A 1
H15F H 0.1301 -0.0325 -0.1492 0.044 Uiso 0.28(3) 1 calc GR . P A 1
C6 C -0.173(4) 0.072(4) -0.217(3) 0.031(14) Uani 0.21(5) 1 d D U P B 4
H6A H -0.1465 0.0239 -0.2329 0.046 Uiso 0.21(5) 1 calc DGR . P B 4
H6B H -0.1920 0.1143 -0.2487 0.046 Uiso 0.21(5) 1 calc GR . P B 4
H6C H -0.2241 0.0525 -0.2046 0.046 Uiso 0.21(5) 1 calc DGR . P B 4
C2AA C -0.167(5) 0.160(5) -0.140(4) 0.037(16) Uani 0.21(5) 1 d D U P B 4
H2AA H -0.2100 0.1226 -0.1298 0.056 Uiso 0.21(5) 1 calc GR . P B 4
H2AB H -0.1989 0.2001 -0.1710 0.056 Uiso 0.21(5) 1 calc GR . P B 4
H2AC H -0.1334 0.1910 -0.1042 0.056 Uiso 0.21(5) 1 calc GR . P B 4


_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 O19 2.222(7) . ?
Ho1 O22 2.203(6) . ?
Ho1 O29 2.354(6) . ?
Ho1 O32 2.338(7) . ?
Ho1 O58 2.353(7) . ?
Ho1 O70 2.353(7) . ?
Ho1 O76 2.344(7) . ?
P5 N16 1.599(10) . ?
P5 O22 1.497(7) . ?
P5 N26 1.638(10) . ?
P5 N27 1.612(11) . ?
P1 O19 1.484(7) . ?
P1 N21 1.661(10) . ?
P1 N36 1.627(10) . ?
P1 N53 1.644(10) . ?
P6 N39 1.640(9) . ?
P6 O41 1.494(7) . ?
P6 N54 1.628(10) . ?
P6 N4 1.612(10) . ?
P9 N18 1.639(10) . ?
P9 O50 1.487(7) . ?
P9 N51 1.636(9) . ?
P9 N0AA 1.622(10) . ?
N16 C60 1.476(13) . ?
N16 C3 1.478(14) . ?
N18 C34 1.485(16) . ?
N18 C14 1.470(14) . ?
N21 C95 1.463(13) . ?
N21 C5 1.484(15) . ?
N26 C44 1.496(13) . ?
N26 C12 1.452(14) . ?
N27 C57 1.466(13) . ?
N27 C80 1.461(15) . ?
N36 C71 1.486(14) . ?
N36 C91 1.439(16) . ?
N39 C65 1.469(13) . ?
N39 C1AA 1.465(12) . ?
N51 C15B 1.436(11) . ?
N51 C16B 1.470(14) . ?
N51 C16A 1.476(11) . ?
N51 C15A 1.445(14) . ?
N53 C56 1.445(14) . ?
N53 C8 1.459(13) . ?
N54 C2 1.448(12) . ?
N54 C4 1.484(13) . ?
C59 N4 1.493(14) . ?
N0AA C17 1.489(16) . ?
N0AA C18 1.455(16) . ?
N0AA C6 1.49(3) . ?
N0AA C2AA 1.47(3) . ?
N4 C0AA 1.506(14) . ?

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
O19 Ho1 O29 91.0(2) . . ?
O19 Ho1 O32 88.5(3) . . ?
O19 Ho1 O58 89.1(3) . . ?
O19 Ho1 O70 91.5(3) . . ?
O19 Ho1 O76 89.0(3) . . ?
O22 Ho1 O19 179.2(3) . . ?
O22 Ho1 O29 88.6(2) . . ?
O22 Ho1 O32 90.7(3) . . ?
O22 Ho1 O58 91.4(3) . . ?
O22 Ho1 O70 89.2(3) . . ?
O22 Ho1 O76 90.9(2) . . ?
O32 Ho1 O29 71.5(3) . . ?
O32 Ho1 O58 142.2(2) . . ?
O32 Ho1 O70 144.0(2) . . ?
O32 Ho1 O76 72.4(3) . . ?
O58 Ho1 O29 70.8(3) . . ?
O58 Ho1 O70 73.8(3) . . ?
O70 Ho1 O29 144.5(3) . . ?
O76 Ho1 O29 143.9(3) . . ?
O76 Ho1 O58 145.3(3) . . ?
O76 Ho1 O70 71.5(2) . . ?
N16 P5 N26 115.5(5) . . ?
N16 P5 N27 103.8(5) . . ?
O22 P5 N16 109.9(5) . . ?
O22 P5 N26 106.6(5) . . ?
O22 P5 N27 116.4(5) . . ?
N27 P5 N26 104.8(6) . . ?
O19 P1 N21 115.9(5) . . ?
O19 P1 N36 107.3(5) . . ?
O19 P1 N53 110.7(5) . . ?
N36 P1 N21 107.2(5) . . ?
N36 P1 N53 112.3(6) . . ?
N53 P1 N21 103.5(5) . . ?
O41 P6 N39 115.4(5) . . ?
O41 P6 N54 107.6(5) . . ?
O41 P6 N4 110.8(5) . . ?
N54 P6 N39 107.9(5) . . ?
N4 P6 N39 103.6(5) . . ?
N4 P6 N54 111.5(6) . . ?
O50 P9 N18 109.2(5) . . ?
O50 P9 N51 112.3(5) . . ?
O50 P9 N0AA 111.3(5) . . ?
N51 P9 N18 108.7(5) . . ?
N0AA P9 N18 108.9(6) . . ?
N0AA P9 N51 106.4(5) . . ?
C60 N16 P5 125.2(9) . . ?
C60 N16 C3 111.3(9) . . ?
C3 N16 P5 121.5(8) . . ?
C34 N18 P9 118.9(9) . . ?
C14 N18 P9 122.5(10) . . ?
C14 N18 C34 115.1(12) . . ?
P1 O19 Ho1 165.4(5) . . ?
C95 N21 P1 118.2(8) . . ?
C95 N21 C5 112.3(10) . . ?
C5 N21 P1 117.5(9) . . ?
P5 O22 Ho1 155.5(5) . . ?
C44 N26 P5 117.6(8) . . ?
C12 N26 P5 122.5(8) . . ?
C12 N26 C44 113.2(9) . . ?
C57 N27 P5 121.7(8) . . ?
C80 N27 P5 122.4(9) . . ?
C80 N27 C57 112.5(10) . . ?
C71 N36 P1 119.4(8) . . ?
C91 N36 P1 123.5(9) . . ?
C91 N36 C71 116.0(10) . . ?
C65 N39 P6 116.2(8) . . ?
C1AA N39 P6 117.2(7) . . ?
C1AA N39 C65 111.3(8) . . ?
C15B N51 P9 123.6(10) . . ?
C15B N51 C16A 112.5(12) . . ?
C16B N51 P9 111.4(19) . . ?
C16A N51 P9 123.6(9) . . ?
C15A N51 P9 125.6(17) . . ?
C15A N51 C16B 122(2) . . ?
C56 N53 P1 118.2(8) . . ?
C56 N53 C8 115.0(10) . . ?
C8 N53 P1 124.6(8) . . ?
C2 N54 P6 123.2(8) . . ?
C2 N54 C4 112.8(9) . . ?
C4 N54 P6 120.5(7) . . ?
C17 N0AA P9 116.0(12) . . ?
C18 N0AA P9 125.0(11) . . ?
C18 N0AA C17 118.1(17) . . ?
C6 N0AA P9 129(3) . . ?
C2AA N0AA P9 130(4) . . ?
C2AA N0AA C6 97(5) . . ?
C59 N4 P6 126.2(8) . . ?
C59 N4 C0AA 112.7(10) . . ?
C0AA N4 P6 117.9(8) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.667
_oxdiff_exptl_absorpt_empirical_full_min 0.445
####################################################################### 
# 
# 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_1_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1988981'
loop_
_audit_author_name
_audit_author_address
'Leilei Li'
;Xian shiyou university
China
;
_audit_update_record             
;
2020-03-09 deposited with the CCDC.	2020-04-23 downloaded from the CCDC.
;
_audit_creation_date             2020-02-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.09.19 svn.r3010 for OlexSys, GUI svn.r4874)
;
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         
'2(C12 H46 Ho N6 O7 P2), 2(C6 H18 N3 O P), 6(Cl), 2(H2 O)'
_chemical_formula_sum            'C36 H132 Cl6 Ho2 N18 O18 P6'
_chemical_formula_weight         1833.97
_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'
Cl Cl 0.1484 0.1585 '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'
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'

_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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_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                   11.3789(9)
_cell_length_b                   38.503(3)
_cell_length_c                   19.9088(16)
_cell_angle_alpha                90
_cell_angle_beta                 101.950(2)
_cell_angle_gamma                90
_cell_volume                     8533.4(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3499
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.18
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.201
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5700
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            'clear pinkish colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   pinkish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.428
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3776
_exptl_crystal_size_max          0.201
_exptl_crystal_size_mid          0.201
_exptl_crystal_size_min          0.201
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0766
_diffrn_reflns_av_unetI/netI     0.0934
_diffrn_reflns_Laue_measured_fraction_full 0.974
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_k_min       -45
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            43086
_diffrn_reflns_point_group_measured_fraction_full 0.974
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.009
_diffrn_reflns_theta_min         1.172
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9234
_reflns_number_total             15032
_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 v7.68A (Bruker, 2009)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL-1997 (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.627
_refine_diff_density_min         -0.736
_refine_diff_density_rms         0.114
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     985
_refine_ls_number_reflns         15032
_refine_ls_number_restraints     493
_refine_ls_R_factor_all          0.0985
_refine_ls_R_factor_gt           0.0501
_refine_ls_restrained_S_all      1.059
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0366P)²]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0954
_refine_ls_wR_factor_ref         0.1145
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Others
 Fixed Uiso: H14A(0.078) H14B(0.078) H11A(0.083) H11B(0.083) H12A(0.094)
 H12B(0.094) H13A(0.085) H13B(0.085) H10A(0.083) H10B(0.083) H4A(0.082)
 H4B(0.082) H5A(0.083) H5B(0.083) H7A(0.09) H7B(0.09) H3A(0.094) H3B(0.094)
 H6A(0.087) H6B(0.087) H16D(0.098) H16E(0.098) H17D(0.103) H17E(0.103)
 H1A(0.157) H1B(0.157) H1C(0.157) H2A(0.137) H2B(0.137) H2C(0.137) H3C(0.129)
 H3D(0.129) H3E(0.129) H7AA(0.145) H7AB(0.145) H7AC(0.145) H5C(0.135)
 H5D(0.135) H5E(0.135) H6C(0.161) H6D(0.161) H6E(0.161) H7C(0.148) H7D(0.148)
 H7E(0.148) H8A(0.162) H8B(0.162) H8C(0.162) H9A(0.131) H9B(0.131) H9C(0.131)
 H11C(0.161) H11D(0.161) H11E(0.161) H14C(0.166) H14D(0.166) H14E(0.166)
 H16A(0.171) H16B(0.171) H16C(0.171) H17A(0.175) H17B(0.175) H17C(0.175)
 H19A(0.197) H19B(0.197) H19C(0.197) H20A(0.207) H20B(0.207) H20C(0.207)
 H13C(0.208) H13D(0.208) H13E(0.208) H3AA(0.142) H3AB(0.142) H3AC(0.142)
 H2AA(0.162) H2AB(0.162) H2AC(0.162) H5AA(0.179) H5AB(0.179) H5AC(0.179)
 H6AA(0.18) H6AB(0.18) H6AC(0.18) H1AD(0.178) H1AE(0.178) H1AF(0.178)
 H0AA(0.236) H0AB(0.236) H0AC(0.236) H12C(0.231) H12D(0.231) H12E(0.231)
 H4AA(0.214) H4AB(0.214) H4AC(0.214) H10C(0.181) H10D(0.181) H10E(0.181)
 H15A(0.155) H15B(0.155) H15C(0.155) H0A(0.146) H0B(0.146) H0C(0.146)
 H4C(0.166) H4D(0.166) H4E(0.166) H18A(0.246) H18B(0.246) H18C(0.246)
 H23A(0.209) H23B(0.209) H23C(0.209) H25A(0.179) H25B(0.179) H25C(0.179)
 H27A(0.172) H27B(0.172) H27C(0.172) H28A(0.174) H28B(0.174) H28C(0.174)
 H29A(0.194) H29B(0.194) H29C(0.194) H29D(0.153) H29E(0.153) H29F(0.153)
 H25D(0.176) H25E(0.176) H25F(0.176) H28D(0.17) H28E(0.17) H28F(0.17)
 H1AA(0.15) H1AB(0.15) H1AC(0.15) H9AA(0.117) H9AB(0.117) H9AC(0.117)
 H8AA(0.142) H8AB(0.142) H8AC(0.142) H1BA(0.116) H1BB(0.116) H1BC(0.116)
 H2BA(0.167) H2BB(0.167) H2BC(0.167) H1CA(0.137) H1CB(0.137) H1CC(0.137)
 H23D(0.167) H23E(0.167) H23F(0.167) H27D(0.176) H27E(0.176) H27F(0.176)
 H1DA(0.146) H1DB(0.146) H1DC(0.146)
 Fixed X: H14A(0.8741) H14B(0.953) H11A(1.0531) H11B(0.9493) H12A(1.1394)
 H12B(1.178) H13A(1.1223) H13B(1.052) H10A(0.838) H10B(0.8173) H4A(0.3416)
 H4B(0.3938) H5A(0.5417) H5B(0.6253) H7A(0.4796) H7B(0.5891) H3A(0.3443)
 H3B(0.3597) H6A(0.6773) H6B(0.6564) H16D(0.5086) H16E(0.4629) H17D(1.035)
 H17E(0.9541) H1A(0.8094) H1B(0.9392) H1C(0.8355) H2A(0.8275) H2B(0.743)
 H2C(0.7678) H3C(0.7573) H3D(0.7684) H3E(0.6872) H7AA(1.1983) H7AB(1.0865)
 H7AC(1.2086) H5C(0.6843) H5D(0.7652) H5E(0.7538) H6C(0.965) H6D(1.0834)
 H6E(0.9729) H7C(0.6498) H7D(0.7716) H7E(0.7697) H8A(0.7156) H8B(0.8078)
 H8C(0.6711) H9A(0.7547) H9B(0.7311) H9C(0.821) H11C(0.5709) H11D(0.4413)
 H11E(0.5361) H14C(1.3489) H14D(1.4087) H14E(1.398) H16A(0.5517) H16B(0.4363)
 H16C(0.5513) H17A(1.0389) H17B(0.9884) H17C(0.9676) H19A(0.974) H19B(0.9741)
 H19C(1.0357) H20A(1.2973) H20B(1.4091) H20C(1.283) H13C(0.9747) H13D(1.0701)
 H13E(0.939) H3AA(1.2181) H3AB(1.1712) H3AC(1.0979) H2AA(0.4511) H2AB(0.5006)
 H2AC(0.5116) H5AA(1.0188) H5AB(0.9594) H5AC(1.0653) H6AA(0.4723) H6AB(0.5174)
 H6AC(0.5344) H1AD(0.722) H1AE(0.6278) H1AF(0.585) H0AA(0.9174) H0AB(0.9964)
 H0AC(0.904) H12C(0.5524) H12D(0.528) H12E(0.481) H4AA(1.339) H4AB(1.447)
 H4AC(1.3427) H10C(0.3205) H10D(0.3244) H10E(0.2006) H15A(0.7014) H15B(0.6132)
 H15C(0.5846) H0A(0.5252) H0B(0.5195) H0C(0.4655) H4C(0.2298) H4D(0.1061)
 H4E(0.1128) H18A(0.1748) H18B(0.2996) H18C(0.2879) H23A(0.0247) H23B(0.0104)
 H23C(0.0797) H25A(0.7384) H25B(0.853) H25C(0.7613) H27A(0.2252) H27B(0.2962)
 H27C(0.3495) H28A(0.5581) H28B(0.51) H28C(0.5303) H29A(0.9298) H29B(0.9826)
 H29C(1.0451) H29D(1.0169) H29E(1.0019) H29F(1.037) H25D(1.0213) H25E(0.9587)
 H25F(0.8904) H28D(0.6903) H28E(0.5789) H28F(0.6917) H1AA(0.7436) H1AB(0.6092)
 H1AC(0.7127) H9AA(0.7057) H9AB(0.8461) H9AC(0.7792) H8AA(0.8238) H8AB(0.7389)
 H8AC(0.6886) H1BA(0.6505) H1BB(0.7474) H1BC(0.7856) H2BA(0.7017) H2BB(0.6738)
 H2BC(0.5922) H1CA(0.2124) H1CB(0.163) H1CC(0.3014) H23D(0.1144) H23E(0.1218)
 H23F(0.0387) H27D(0.2083) H27E(0.2537) H27F(0.3227) H1DA(0.5229) H1DB(0.5089)
 H1DC(0.4781)
 Fixed Y: H14A(0.4292) H14B(0.4075) H11A(0.5431) H11B(0.543) H12A(0.5102)
 H12B(0.4761) H13A(0.4254) H13B(0.4056) H10A(0.5145) H10B(0.4811) H4A(0.3341)
 H4B(0.3539) H5A(0.3542) H5B(0.3329) H7A(0.2218) H7B(0.2223) H3A(0.2845)
 H3B(0.2494) H6A(0.2826) H6B(0.2492) H16D(0.4134) H16E(0.4081) H17D(0.3586)
 H17E(0.3481) H1A(0.3221) H1B(0.3306) H1C(0.3577) H2A(0.6084) H2B(0.6257)
 H2C(0.6445) H3C(0.1212) H3D(0.1425) H3E(0.1562) H7AA(0.4594) H7AB(0.4841)
 H7AC(0.4973) H5C(0.1678) H5D(0.1619) H5E(0.1327) H6C(0.2162) H6D(0.2284)
 H6E(0.2536) H7C(0.2248) H7D(0.2204) H7E(0.2381) H8A(0.2913) H8B(0.2608)
 H8C(0.2527) H9A(0.6261) H9B(0.5966) H9C(0.5904) H11C(0.5261) H11D(0.5269)
 H11E(0.5002) H14C(0.5377) H14D(0.5359) H14E(0.5022) H16A(0.5176) H16B(0.54)
 H16C(0.5572) H17A(0.1568) H17B(0.1403) H17C(0.1218) H19A(0.1325) H19B(0.1541)
 H19C(0.1691) H20A(0.4243) H20B(0.4169) H20C(0.4018) H13C(0.2617) H13D(0.234)
 H13E(0.2323) H3AA(0.5575) H3AB(0.562) H3AC(0.5396) H2AA(0.3277) H2AB(0.336)
 H2AC(0.2983) H5AA(0.4297) H5AB(0.4438) H5AC(0.417) H6AA(0.5931) H6AB(0.5942)
 H6AC(0.6267) H1AD(0.3727) H1AE(0.3807) H1AF(0.3749) H0AA(0.3479) H0AB(0.3188)
 H0AC(0.3092) H12C(0.6466) H12D(0.6279) H12E(0.6115) H4AA(0.435) H4AB(0.453)
 H4AC(0.4756) H10C(0.2247) H10D(0.2028) H10E(0.2142) H15A(0.4377) H15B(0.4079)
 H15C(0.4464) H0A(0.2885) H0B(0.3181) H0C(0.2814) H4C(0.3323) H4D(0.3146)
 H4E(0.3455) H18A(0.2475) H18B(0.2297) H18C(0.2702) H23A(0.305) H23B(0.2823)
 H23C(0.2676) H25A(0.3898) H25B(0.3769) H25C(0.4016) H27A(0.3415) H27B(0.3333)
 H27C(0.3593) H28A(0.473) H28B(0.4493) H28C(0.4337) H29A(0.4734) H29B(0.4373)
 H29C(0.459) H29D(0.4525) H29E(0.4262) H29F(0.4127) H25D(0.4032) H25E(0.3873)
 H25F(0.3884) H28D(0.4067) H28E(0.4019) H28F(0.3778) H1AA(0.3946) H1AB(0.4013)
 H1AC(0.4201) H9AA(0.5358) H9AB(0.5391) H9AC(0.5222) H8AA(0.4722) H8AB(0.5047)
 H8AC(0.4682) H1BA(0.5221) H1BB(0.5374) H1BC(0.5234) H2BA(0.4652) H2BB(0.5051)
 H2BC(0.4792) H1CA(0.3414) H1CB(0.3664) H1CC(0.3595) H23D(0.2989) H23E(0.3394)
 H23F(0.3223) H27D(0.3501) H27E(0.3504) H27F(0.3716) H1DA(0.3048) H1DB(0.3439)
 H1DC(0.3146)
 Fixed Z: H14A(0.82) H14B(0.7949) H11A(0.7383) H11B(0.7637) H12A(0.6742)
 H12B(0.6707) H13A(0.683) H13B(0.7158) H10A(0.8006) H10B(0.8237) H4A(0.8099)
 H4B(0.7651) H5A(0.7133) H5B(0.69) H7A(0.8079) H7B(0.7911) H3A(0.856)
 H3B(0.8379) H6A(0.688) H6B(0.7066) H16D(0.7878) H16E(0.7208) H17D(0.7978)
 H17E(0.7425) H1A(0.8364) H1B(0.8773) H1C(0.8746) H2A(0.8581) H2B(0.9014)
 H2C(0.8358) H3C(0.6851) H3D(0.6196) H3E(0.6686) H7AA(1.0741) H7AB(1.0627)
 H7AC(1.0474) H5C(0.8408) H5D(0.9137) H5E(0.858) H6C(0.6772) H6D(0.7268)
 H6E(0.7093) H7C(0.9405) H7D(0.9936) H7E(0.9225) H8A(1.0783) H8B(1.0812)
 H8C(1.0759) H9A(0.6591) H9B(0.6036) H9C(0.6737) H11C(0.6732) H11D(0.6887)
 H11E(0.7267) H14C(1.0128) H14D(0.9487) H14E(0.9913) H16A(0.8408) H16B(0.8146)
 H16C(0.8591) H17A(0.7379) H17B(0.6657) H17C(0.7323) H19A(0.8568) H19B(0.9236)
 H19C(0.8663) H20A(0.9991) H20B(0.9667) H20C(0.9324) H13C(0.8202) H13D(0.8537)
 H13E(0.8667) H3AA(0.8715) H3AB(0.9396) H3AC(0.8795) H2AA(0.9561) H2AB(1.0339)
 H2AC(1.0059) H5AA(0.9157) H5AB(0.9747) H5AC(0.9914) H6AA(0.6685) H6AB(0.5993)
 H6AC(0.6479) H1AD(0.9625) H1AE(1.0078) H1AF(0.9286) H0AA(1.0121) H0AB(0.9886)
 H0AC(1.0341) H12C(0.7882) H12D(0.854) H12E(0.7813) H4AA(0.8301) H4AB(0.8796)
 H4AC(0.8375) H10C(0.6481) H10D(0.5821) H10E(0.5979) H15A(0.6766) H15B(0.6452)
 H15C(0.6222) H0A(0.5704) H0B(0.5157) H0C(0.4934) H4C(0.6854) H4D(0.6863)
 H4E(0.6359) H18A(0.4708) H18B(0.4736) H18C(0.4675) H23A(0.5362) H23B(0.5994)
 H23C(0.5453) H25A(0.529) H25B(0.5041) H25C(0.4575) H27A(0.5104) H27B(0.4527)
 H27C(0.5118) H28A(0.5364) H28B(0.5888) H28C(0.5193) H29A(0.4666) H29B(0.4518)
 H29C(0.5158) H29D(0.5493) H29E(0.4879) H29F(0.5637) H25D(0.5836) H25E(0.5128)
 H25F(0.5735) H28D(0.4849) H28E(0.519) H28F(0.5407) H1AA(0.6281) H1AB(0.6319)
 H1AC(0.6833) H9AA(0.5344) H9AB(0.5517) H9AC(0.6049) H8AA(0.4373) H8AB(0.4266)
 H8AC(0.4419) H1BA(0.5556) H1BB(0.5182) H1BC(0.5936) H2BA(0.4344) H2BB(0.4323)
 H2BC(0.4628) H1CA(0.6845) H1CB(0.623) H1CC(0.6451) H23D(0.5102) H23E(0.5053)
 H23F(0.5498) H27D(0.5532) H27E(0.484) H27F(0.5472) H1DA(0.5781) H1DB(0.5562)
 H1DC(0.5007)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_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
Ho2 Ho 0.99253(3) 0.47318(2) 0.74296(2) 0.03523(10) Uani 1 1 d . . . . .
P3 P 1.18785(17) 0.47734(6) 0.91516(9) 0.0484(5) Uani 1 1 d . . . . .
P4 P 0.8093(2) 0.45582(6) 0.57267(10) 0.0551(6) Uani 1 1 d D U . . .
O14 O 0.8999(4) 0.42457(11) 0.7815(2) 0.0520(13) Uani 1 1 d D . . . .
H14A H 0.8741 0.4292 0.8200 0.078 Uiso 1 1 d GR . . . .
H14B H 0.9530 0.4075 0.7949 0.078 Uiso 1 1 d DGR . . . .
O11 O 0.9809(4) 0.53374(12) 0.7311(2) 0.0555(13) Uani 1 1 d . . . . .
H11A H 1.0531 0.5431 0.7383 0.083 Uiso 1 1 d GR . . . .
H11B H 0.9493 0.5430 0.7637 0.083 Uiso 1 1 d GR . . . .
O12 O 1.1578(4) 0.49134(13) 0.7003(2) 0.0629(15) Uani 1 1 d . . . . .
H12A H 1.1394 0.5102 0.6742 0.094 Uiso 1 1 d DGR . . . .
H12B H 1.1780 0.4761 0.6707 0.094 Uiso 1 1 d GR . . . .
O9 O 0.8762(4) 0.46770(12) 0.6403(2) 0.0524(13) Uani 1 1 d . . . . .
O13 O 1.0993(4) 0.42356(12) 0.7220(2) 0.0565(13) Uani 1 1 d . . . . .
H13A H 1.1223 0.4254 0.6830 0.085 Uiso 1 1 d GR . . . .
H13B H 1.0520 0.4056 0.7158 0.085 Uiso 1 1 d GR . . . .
O8 O 1.1005(4) 0.47725(12) 0.8482(2) 0.0489(13) Uani 1 1 d . . . . .
O10 O 0.8273(4) 0.49243(13) 0.7849(2) 0.0554(14) Uani 1 1 d . . . . .
H10A H 0.8380 0.5145 0.8006 0.083 Uiso 1 1 d GR . . . .
H10B H 0.8173 0.4811 0.8237 0.083 Uiso 1 1 d GR . . . .
N6 N 1.2991(7) 0.4516(2) 0.9163(3) 0.085(2) Uani 1 1 d . . . . .
N7 N 1.2421(6) 0.51629(19) 0.9306(3) 0.0657(19) Uani 1 1 d . . . . .
N13 N 1.1205(6) 0.46532(19) 0.9749(3) 0.067(2) Uani 1 1 d . . . . .
Ho1 Ho 0.50765(3) 0.28917(2) 0.76881(2) 0.03710(10) Uani 1 1 d . . . . .
P1 P 0.30699(18) 0.28956(5) 0.59861(9) 0.0490(5) Uani 1 1 d D U . . .
P2 P 0.69650(17) 0.30294(5) 0.94064(9) 0.0438(5) Uani 1 1 d . U . . .
O4 O 0.4135(4) 0.33907(12) 0.8004(2) 0.0547(13) Uani 1 1 d . . . . .
H4A H 0.3416 0.3341 0.8099 0.082 Uiso 1 1 d GR . . . .
H4B H 0.3938 0.3539 0.7651 0.082 Uiso 1 1 d DGR . . . .
O5 O 0.5969(4) 0.33763(12) 0.7285(2) 0.0551(13) Uani 1 1 d . . . . .
H5A H 0.5417 0.3542 0.7133 0.083 Uiso 1 1 d DGR . . . .
H5B H 0.6253 0.3329 0.6900 0.083 Uiso 1 1 d GR . . . .
O7 O 0.5159(4) 0.22877(12) 0.7765(2) 0.0600(14) Uani 1 1 d . . . . .
H7A H 0.4796 0.2218 0.8079 0.090 Uiso 1 1 d GR . . . .
H7B H 0.5891 0.2223 0.7911 0.090 Uiso 1 1 d DGR . . . .
O3 O 0.3491(4) 0.27130(13) 0.8180(2) 0.0626(15) Uani 1 1 d . . . . .
H3A H 0.3443 0.2845 0.8560 0.094 Uiso 1 1 d DGR . . . .
H3B H 0.3597 0.2494 0.8379 0.094 Uiso 1 1 d GR . . . .
O1 O 0.3868(4) 0.28573(13) 0.6675(2) 0.0583(14) Uani 1 1 d . . . . .
O2 O 0.6337(4) 0.29388(12) 0.8699(2) 0.0514(13) Uani 1 1 d . . . . .
O6 O 0.6699(4) 0.27012(12) 0.7237(2) 0.0579(14) Uani 1 1 d . . . . .
H6A H 0.6773 0.2826 0.6880 0.087 Uiso 1 1 d GR . . . .
H6B H 0.6564 0.2492 0.7066 0.087 Uiso 1 1 d DGR . . . .
N1 N 0.8268(6) 0.31843(19) 0.9364(3) 0.073(2) Uani 1 1 d . . . . .
N11 N 0.6298(6) 0.33146(18) 0.9803(3) 0.0609(18) Uani 1 1 d . U . . .
N20 N 0.7088(6) 0.26869(17) 0.9881(3) 0.0619(18) Uani 1 1 d . U . . .
P5 P 0.67291(19) 0.57555(6) 0.76023(10) 0.0532(5) Uani 1 1 d . . . . .
O18 O 0.7966(4) 0.56137(12) 0.7790(2) 0.0566(13) Uani 1 1 d . . . . .
N8 N 0.6571(6) 0.60529(19) 0.8154(3) 0.078(2) Uani 1 1 d . . . . .
N9 N 0.5649(6) 0.5485(2) 0.7628(3) 0.071(2) Uani 1 1 d . . . . .
N10 N 0.6501(6) 0.58852(18) 0.6813(3) 0.070(2) Uani 1 1 d . . . . .
P9 P 0.84261(19) 0.18928(5) 0.76691(11) 0.0553(6) Uani 1 1 d . . . . .
O15 O 0.7193(5) 0.20360(13) 0.7471(3) 0.0747(16) Uani 1 1 d D . . . .
N12 N 0.8624(6) 0.16296(17) 0.7065(3) 0.0625(18) Uani 1 1 d . . . . .
N14 N 0.9526(6) 0.21635(19) 0.7757(4) 0.072(2) Uani 1 1 d . U . . .
N18 N 0.8577(7) 0.17158(19) 0.8422(3) 0.075(2) Uani 1 1 d . . . . .
Cl2 Cl 1.30556(19) 0.43459(6) 0.64894(11) 0.0760(7) Uani 1 1 d . . . . .
Cl3 Cl 1.2090(2) 0.56745(6) 0.70732(13) 0.0903(8) Uani 1 1 d D . . . .
Cl5 Cl 0.19760(19) 0.32813(6) 0.86725(11) 0.0786(7) Uani 1 1 d D . . . .
Cl6A Cl 0.2972(10) 0.1942(3) 0.8053(19) 0.091(5) Uani 0.68(6) 1 d . U P A 2
Cl1 Cl 0.69542(18) 0.43980(6) 0.85520(10) 0.0680(6) Uani 1 1 d D . . . .
Cl4 Cl 0.80738(19) 0.32232(6) 0.65764(11) 0.0747(6) Uani 1 1 d D . . . .
O16 O 0.4988(5) 0.39781(12) 0.7571(3) 0.0656(15) Uani 1 1 d D . . . .
H16D H 0.5086 0.4134 0.7878 0.098 Uiso 1 1 d DG . . . .
H16E H 0.4629 0.4081 0.7208 0.098 Uiso 1 1 d G . . . .
O17 O 1.0015(5) 0.36475(12) 0.7574(3) 0.0689(15) Uani 1 1 d D . . . .
H17D H 1.0350 0.3586 0.7978 0.103 Uiso 1 1 d DG . . . .
H17E H 0.9541 0.3481 0.7425 0.103 Uiso 1 1 d DG . . . .
C1 C 0.8550(8) 0.3334(3) 0.8763(4) 0.105(4) Uani 1 1 d . . . . .
H1A H 0.8094 0.3221 0.8364 0.157 Uiso 1 1 calc GR . . . .
H1B H 0.9392 0.3306 0.8773 0.157 Uiso 1 1 calc GR . . . .
H1C H 0.8355 0.3577 0.8746 0.157 Uiso 1 1 calc GR . . . .
C2 C 0.7568(8) 0.6223(2) 0.8559(5) 0.092(3) Uani 1 1 d . . . . .
H2A H 0.8275 0.6084 0.8581 0.137 Uiso 1 1 calc GR . . . .
H2B H 0.7430 0.6257 0.9014 0.137 Uiso 1 1 calc GR . . . .
H2C H 0.7678 0.6445 0.8358 0.137 Uiso 1 1 calc GR . . . .
C3 C 0.7600(8) 0.1441(2) 0.6665(4) 0.086(3) Uani 1 1 d . . . . .
H3C H 0.7573 0.1212 0.6851 0.129 Uiso 1 1 calc GR . . . .
H3D H 0.7684 0.1425 0.6196 0.129 Uiso 1 1 calc GR . . . .
H3E H 0.6872 0.1562 0.6686 0.129 Uiso 1 1 calc GR . . . .
C7AA C 1.1566(8) 0.4776(3) 1.0459(4) 0.097(3) Uani 1 1 d . . . . .
H7AA H 1.1983 0.4594 1.0741 0.145 Uiso 1 1 calc GR . . . .
H7AB H 1.0865 0.4841 1.0627 0.145 Uiso 1 1 calc GR . . . .
H7AC H 1.2086 0.4973 1.0474 0.145 Uiso 1 1 calc GR . . . .
C5 C 0.7569(9) 0.1573(2) 0.8656(4) 0.090(3) Uani 1 1 d . . . . .
H5C H 0.6843 0.1678 0.8408 0.135 Uiso 1 1 calc GR . . . .
H5D H 0.7652 0.1619 0.9137 0.135 Uiso 1 1 calc GR . . . .
H5E H 0.7538 0.1327 0.8580 0.135 Uiso 1 1 calc GR . . . .
C6 C 0.9973(8) 0.2298(3) 0.7173(5) 0.108(4) Uani 1 1 d . U . . .
H6C H 0.9650 0.2162 0.6772 0.161 Uiso 1 1 calc GR . . . .
H6D H 1.0834 0.2284 0.7268 0.161 Uiso 1 1 calc GR . . . .
H6E H 0.9729 0.2536 0.7093 0.161 Uiso 1 1 calc GR . . . .
C7 C 0.7265(9) 0.2352(2) 0.9587(4) 0.099(3) Uani 1 1 d . . . . .
H7C H 0.6498 0.2248 0.9405 0.148 Uiso 1 1 calc GR . . . .
H7D H 0.7716 0.2204 0.9936 0.148 Uiso 1 1 calc GR . . . .
H7E H 0.7697 0.2381 0.9225 0.148 Uiso 1 1 calc GR . . . .
C8 C 0.7274(10) 0.2683(2) 1.0621(4) 0.108(4) Uani 1 1 d . U . . .
H8A H 0.7156 0.2913 1.0783 0.162 Uiso 1 1 calc GR . . . .
H8B H 0.8078 0.2608 1.0812 0.162 Uiso 1 1 calc GR . . . .
H8C H 0.6711 0.2527 1.0759 0.162 Uiso 1 1 calc GR . . . .
C9 C 0.7474(9) 0.6015(2) 0.6520(4) 0.088(3) Uani 1 1 d . . . . .
H9A H 0.7547 0.6261 0.6591 0.131 Uiso 1 1 calc GR . . . .
H9B H 0.7311 0.5966 0.6036 0.131 Uiso 1 1 calc GR . . . .
H9C H 0.8210 0.5904 0.6737 0.131 Uiso 1 1 calc GR . . . .
C11 C 0.5249(9) 0.5232(3) 0.7082(5) 0.107(4) Uani 1 1 d . . . . .
H11C H 0.5709 0.5261 0.6732 0.161 Uiso 1 1 calc GR . . . .
H11D H 0.4413 0.5269 0.6887 0.161 Uiso 1 1 calc GR . . . .
H11E H 0.5361 0.5002 0.7267 0.161 Uiso 1 1 calc GR . . . .
C14 C 1.3595(8) 0.5237(3) 0.9747(5) 0.110(4) Uani 1 1 d . . . . .
H14C H 1.3489 0.5377 1.0128 0.166 Uiso 1 1 calc GR . . . .
H14D H 1.4087 0.5359 0.9487 0.166 Uiso 1 1 calc GR . . . .
H14E H 1.3980 0.5022 0.9913 0.166 Uiso 1 1 calc GR . . . .
C16 C 0.5225(8) 0.5401(3) 0.8245(5) 0.114(4) Uani 1 1 d . . . . .
H16A H 0.5517 0.5176 0.8408 0.171 Uiso 1 1 calc GR . . . .
H16B H 0.4363 0.5400 0.8146 0.171 Uiso 1 1 calc GR . . . .
H16C H 0.5513 0.5572 0.8591 0.171 Uiso 1 1 calc GR . . . .
C17 C 0.9737(9) 0.1439(3) 0.7110(5) 0.117(4) Uani 1 1 d . . . . .
H17A H 1.0389 0.1568 0.7379 0.175 Uiso 1 1 calc GR . . . .
H17B H 0.9884 0.1403 0.6657 0.175 Uiso 1 1 calc GR . . . .
H17C H 0.9676 0.1218 0.7323 0.175 Uiso 1 1 calc GR . . . .
C19 C 0.9698(10) 0.1555(3) 0.8750(5) 0.131(5) Uani 1 1 d . . . . .
H19A H 0.9740 0.1325 0.8568 0.197 Uiso 1 1 calc GR . . . .
H19B H 0.9741 0.1541 0.9236 0.197 Uiso 1 1 calc GR . . . .
H19C H 1.0357 0.1691 0.8663 0.197 Uiso 1 1 calc GR . . . .
C20 C 1.3242(10) 0.4212(3) 0.9569(6) 0.138(5) Uani 1 1 d . . . . .
H20A H 1.2973 0.4243 0.9991 0.207 Uiso 1 1 calc GR . . . .
H20B H 1.4091 0.4169 0.9667 0.207 Uiso 1 1 calc GR . . . .
H20C H 1.2830 0.4018 0.9324 0.207 Uiso 1 1 calc GR . . . .
C13 C 0.9868(10) 0.2378(3) 0.8337(6) 0.139(5) Uani 1 1 d . . . . .
H13C H 0.9747 0.2617 0.8202 0.208 Uiso 1 1 calc GR . . . .
H13D H 1.0701 0.2340 0.8537 0.208 Uiso 1 1 calc GR . . . .
H13E H 0.9390 0.2323 0.8667 0.208 Uiso 1 1 calc GR . . . .
C3AA C 1.1771(9) 0.5463(2) 0.9031(4) 0.094(3) Uani 1 1 d . . . . .
H3AA H 1.2181 0.5575 0.8715 0.142 Uiso 1 1 calc GR . . . .
H3AB H 1.1712 0.5620 0.9396 0.142 Uiso 1 1 calc GR . . . .
H3AC H 1.0979 0.5396 0.8795 0.142 Uiso 1 1 calc GR . . . .
C2AA C 0.5133(8) 0.3226(3) 0.9953(5) 0.108(3) Uani 1 1 d . U . . .
H2AA H 0.4511 0.3277 0.9561 0.162 Uiso 1 1 calc GR . . . .
H2AB H 0.5006 0.3360 1.0339 0.162 Uiso 1 1 calc GR . . . .
H2AC H 0.5116 0.2983 1.0059 0.162 Uiso 1 1 calc GR . . . .
C5AA C 1.0334(9) 0.4364(3) 0.9632(4) 0.119(4) Uani 1 1 d . . . . .
H5AA H 1.0188 0.4297 0.9157 0.179 Uiso 1 1 calc GR . . . .
H5AB H 0.9594 0.4438 0.9747 0.179 Uiso 1 1 calc GR . . . .
H5AC H 1.0653 0.4170 0.9914 0.179 Uiso 1 1 calc GR . . . .
C6AA C 0.5336(9) 0.6018(3) 0.6463(5) 0.120(4) Uani 1 1 d . . . . .
H6AA H 0.4723 0.5931 0.6685 0.180 Uiso 1 1 calc GR . . . .
H6AB H 0.5174 0.5942 0.5993 0.180 Uiso 1 1 calc GR . . . .
H6AC H 0.5344 0.6267 0.6479 0.180 Uiso 1 1 calc GR . . . .
C1AA C 0.6422(10) 0.3680(3) 0.9689(5) 0.119(4) Uani 1 1 d . . . . .
H1AD H 0.7220 0.3727 0.9625 0.178 Uiso 1 1 calc GR . . . .
H1AE H 0.6278 0.3807 1.0078 0.178 Uiso 1 1 calc GR . . . .
H1AF H 0.5850 0.3749 0.9286 0.178 Uiso 1 1 calc GR . . . .
C0AA C 0.9190(9) 0.3241(4) 0.9981(5) 0.158(6) Uani 1 1 d . . . . .
H0AA H 0.9174 0.3479 1.0121 0.236 Uiso 1 1 calc GR . . . .
H0AB H 0.9964 0.3188 0.9886 0.236 Uiso 1 1 calc GR . . . .
H0AC H 0.9040 0.3092 1.0341 0.236 Uiso 1 1 calc GR . . . .
C12 C 0.5451(10) 0.6244(3) 0.8092(6) 0.154(6) Uani 1 1 d . . . . .
H12C H 0.5524 0.6466 0.7882 0.231 Uiso 1 1 calc GR . . . .
H12D H 0.5280 0.6279 0.8540 0.231 Uiso 1 1 calc GR . . . .
H12E H 0.4810 0.6115 0.7813 0.231 Uiso 1 1 calc GR . . . .
C4AA C 1.3621(9) 0.4540(3) 0.8614(5) 0.143(5) Uani 1 1 d . . . . .
H4AA H 1.3390 0.4350 0.8301 0.214 Uiso 1 1 calc GR . . . .
H4AB H 1.4470 0.4530 0.8796 0.214 Uiso 1 1 calc GR . . . .
H4AC H 1.3427 0.4756 0.8375 0.214 Uiso 1 1 calc GR . . . .
Cl6B Cl 0.327(5) 0.1956(6) 0.837(2) 0.086(7) Uani 0.32(6) 1 d . U P A 1
N0AA N 0.2870(7) 0.25266(19) 0.5623(3) 0.083(2) Uani 1 1 d . U . . .
N2B N 0.365(2) 0.3093(6) 0.5420(11) 0.079(4) Uani 0.44(2) 1 d D U P B 2
N3B N 0.1732(8) 0.3021(3) 0.6080(4) 0.076(3) Uani 0.809(10) 1 d D U P B 1
N5B N 0.864(2) 0.4256(6) 0.5356(16) 0.089(4) Uani 0.341(7) 1 d D U P C 2
N4 N 0.7156(11) 0.4250(3) 0.5790(6) 0.080(3) Uani 0.659(7) 1 d D U P C 1
C10 C 0.2827(11) 0.2209(3) 0.6009(5) 0.121(4) Uani 1 1 d . . . . .
H10C H 0.3205 0.2247 0.6481 0.181 Uiso 1 1 calc GR . . . .
H10D H 0.3244 0.2028 0.5821 0.181 Uiso 1 1 calc GR . . . .
H10E H 0.2006 0.2142 0.5979 0.181 Uiso 1 1 calc GR . . . .
C15 C 0.6475(15) 0.4297(5) 0.6359(8) 0.103(5) Uani 0.659(7) 1 d D U P C 1
H15A H 0.7014 0.4377 0.6766 0.155 Uiso 0.659(7) 1 calc GR . P C 1
H15B H 0.6132 0.4079 0.6452 0.155 Uiso 0.659(7) 1 calc GR . P C 1
H15C H 0.5846 0.4464 0.6222 0.155 Uiso 0.659(7) 1 calc GR . P C 1
C0 C 0.478(2) 0.2985(9) 0.5293(15) 0.097(6) Uani 0.44(2) 1 d D U P B 2
H0A H 0.5252 0.2885 0.5704 0.146 Uiso 0.44(2) 1 calc GR . P B 2
H0B H 0.5195 0.3181 0.5157 0.146 Uiso 0.44(2) 1 calc GR . P B 2
H0C H 0.4655 0.2814 0.4934 0.146 Uiso 0.44(2) 1 calc GR . P B 2
C4 C 0.1540(12) 0.3254(4) 0.6577(6) 0.111(4) Uani 0.809(10) 1 d D U P B 1
H4C H 0.2298 0.3323 0.6854 0.166 Uiso 0.809(10) 1 calc GR . P B 1
H4D H 0.1061 0.3146 0.6863 0.166 Uiso 0.809(10) 1 calc GR . P B 1
H4E H 0.1128 0.3455 0.6359 0.166 Uiso 0.809(10) 1 calc GR . P B 1
C18 C 0.2600(12) 0.2498(3) 0.4870(5) 0.164(5) Uani 1 1 d . U . . .
H18A H 0.1748 0.2475 0.4708 0.246 Uiso 1 1 calc GR . . . .
H18B H 0.2996 0.2297 0.4736 0.246 Uiso 1 1 calc GR . . . .
H18C H 0.2879 0.2702 0.4675 0.246 Uiso 1 1 calc GR . . . .
C23B C 0.0628(11) 0.2881(4) 0.5690(7) 0.140(5) Uani 0.809(10) 1 d D U P B 1
H23A H 0.0247 0.3050 0.5362 0.209 Uiso 0.809(10) 1 calc GR . P B 1
H23B H 0.0104 0.2823 0.5994 0.209 Uiso 0.809(10) 1 calc GR . P B 1
H23C H 0.0797 0.2676 0.5453 0.209 Uiso 0.809(10) 1 calc GR . P B 1
C25B C 0.799(3) 0.3960(7) 0.5039(16) 0.120(6) Uani 0.341(7) 1 d D U P C 2
H25A H 0.7384 0.3898 0.5290 0.179 Uiso 0.341(7) 1 calc GR . P C 2
H25B H 0.8530 0.3769 0.5041 0.179 Uiso 0.341(7) 1 calc GR . P C 2
H25C H 0.7613 0.4016 0.4575 0.179 Uiso 0.341(7) 1 calc GR . P C 2
C27B C 0.304(3) 0.3384(8) 0.5006(15) 0.115(6) Uani 0.44(2) 1 d D U P B 2
H27A H 0.2252 0.3415 0.5104 0.172 Uiso 0.44(2) 1 calc GR . P B 2
H27B H 0.2962 0.3333 0.4527 0.172 Uiso 0.44(2) 1 calc GR . P B 2
H27C H 0.3495 0.3593 0.5118 0.172 Uiso 0.44(2) 1 calc GR . P B 2
C28B C 0.560(2) 0.4500(8) 0.5553(13) 0.116(6) Uani 0.341(7) 1 d D U P C 2
H28A H 0.5581 0.4730 0.5364 0.174 Uiso 0.341(7) 1 calc GR . P C 2
H28B H 0.5100 0.4493 0.5888 0.174 Uiso 0.341(7) 1 calc GR . P C 2
H28C H 0.5303 0.4337 0.5193 0.174 Uiso 0.341(7) 1 calc GR . P C 2
C29B C 0.9694(16) 0.4528(4) 0.4871(9) 0.129(5) Uani 0.659(7) 1 d D U P C 1
H29A H 0.9298 0.4734 0.4666 0.194 Uiso 0.659(7) 1 calc GR . P C 1
H29B H 0.9826 0.4373 0.4518 0.194 Uiso 0.659(7) 1 calc GR . P C 1
H29C H 1.0451 0.4590 0.5158 0.194 Uiso 0.659(7) 1 calc GR . P C 1
C29A C 0.991(2) 0.4296(9) 0.5340(16) 0.102(6) Uani 0.341(7) 1 d D U P C 2
H29D H 1.0169 0.4525 0.5493 0.153 Uiso 0.341(7) 1 calc GR . P C 2
H29E H 1.0019 0.4262 0.4879 0.153 Uiso 0.341(7) 1 calc GR . P C 2
H29F H 1.0370 0.4127 0.5637 0.153 Uiso 0.341(7) 1 calc GR . P C 2
N5A N 0.8958(12) 0.4361(3) 0.5278(7) 0.088(3) Uani 0.659(7) 1 d D U P C 1
C25A C 0.9462(16) 0.4005(4) 0.5516(7) 0.117(5) Uani 0.659(7) 1 d D U P C 1
H25D H 1.0213 0.4032 0.5836 0.176 Uiso 0.659(7) 1 calc GR . P C 1
H25E H 0.9587 0.3873 0.5128 0.176 Uiso 0.659(7) 1 calc GR . P C 1
H25F H 0.8904 0.3884 0.5735 0.176 Uiso 0.659(7) 1 calc GR . P C 1
C28A C 0.6650(15) 0.4009(4) 0.5266(6) 0.114(5) Uani 0.659(7) 1 d D U P C 1
H28D H 0.6903 0.4067 0.4849 0.170 Uiso 0.659(7) 1 calc GR . P C 1
H28E H 0.5789 0.4019 0.5190 0.170 Uiso 0.659(7) 1 calc GR . P C 1
H28F H 0.6917 0.3778 0.5407 0.170 Uiso 0.659(7) 1 calc GR . P C 1
N5 N 0.6822(16) 0.4411(6) 0.5879(13) 0.079(4) Uani 0.341(7) 1 d D U P C 2
C1A C 0.687(3) 0.4116(8) 0.6372(16) 0.100(7) Uani 0.341(7) 1 d D U P C 2
H1AA H 0.7436 0.3946 0.6281 0.150 Uiso 0.341(7) 1 calc GR . P C 2
H1AB H 0.6092 0.4013 0.6319 0.150 Uiso 0.341(7) 1 calc GR . P C 2
H1AC H 0.7127 0.4201 0.6833 0.150 Uiso 0.341(7) 1 calc GR . P C 2
N1AA N 0.789(3) 0.4906(8) 0.526(2) 0.069(4) Uani 0.341(7) 1 d D U P C 2
C9AA C 0.779(3) 0.5249(13) 0.557(2) 0.078(7) Uani 0.341(7) 1 d . U P C 2
H9AA H 0.7057 0.5358 0.5344 0.117 Uiso 0.341(7) 1 calc GR . P C 2
H9AB H 0.8461 0.5391 0.5517 0.117 Uiso 0.341(7) 1 calc GR . P C 2
H9AC H 0.7792 0.5222 0.6049 0.117 Uiso 0.341(7) 1 calc GR . P C 2
C8AA C 0.757(3) 0.4833(9) 0.4514(15) 0.095(7) Uani 0.341(7) 1 d . U P C 2
H8AA H 0.8238 0.4722 0.4373 0.142 Uiso 0.341(7) 1 calc GR . P C 2
H8AB H 0.7389 0.5047 0.4266 0.142 Uiso 0.341(7) 1 calc GR . P C 2
H8AC H 0.6886 0.4682 0.4419 0.142 Uiso 0.341(7) 1 calc GR . P C 2
N3BA N 0.7497(12) 0.4880(4) 0.5255(10) 0.072(3) Uani 0.659(7) 1 d D U P C 1
C1B C 0.7320(15) 0.5201(6) 0.5500(12) 0.077(5) Uani 0.659(7) 1 d . U P C 1
H1BA H 0.6505 0.5221 0.5556 0.116 Uiso 0.659(7) 1 calc GR . P C 1
H1BB H 0.7474 0.5374 0.5182 0.116 Uiso 0.659(7) 1 calc GR . P C 1
H1BC H 0.7856 0.5234 0.5936 0.116 Uiso 0.659(7) 1 calc GR . P C 1
C2BA C 0.6729(15) 0.4840(5) 0.4581(8) 0.111(5) Uani 0.659(7) 1 d . U P C 1
H2BA H 0.7017 0.4652 0.4344 0.167 Uiso 0.659(7) 1 calc GR . P C 1
H2BB H 0.6738 0.5051 0.4323 0.167 Uiso 0.659(7) 1 calc GR . P C 1
H2BC H 0.5922 0.4792 0.4628 0.167 Uiso 0.659(7) 1 calc GR . P C 1
C1C C 0.223(5) 0.3493(12) 0.640(2) 0.091(7) Uani 0.191(10) 1 d D U P B 2
H1CA H 0.2124 0.3414 0.6845 0.137 Uiso 0.191(10) 1 calc GR . P B 2
H1CB H 0.1630 0.3664 0.6230 0.137 Uiso 0.191(10) 1 calc GR . P B 2
H1CC H 0.3014 0.3595 0.6451 0.137 Uiso 0.191(10) 1 calc GR . P B 2
N3A N 0.212(3) 0.3206(9) 0.5940(19) 0.072(4) Uani 0.191(10) 1 d D U P B 2
C23A C 0.113(3) 0.3203(13) 0.5348(18) 0.112(7) Uani 0.191(10) 1 d D U P B 2
H23D H 0.1144 0.2989 0.5102 0.167 Uiso 0.191(10) 1 calc GR . P B 2
H23E H 0.1218 0.3394 0.5053 0.167 Uiso 0.191(10) 1 calc GR . P B 2
H23F H 0.0387 0.3223 0.5498 0.167 Uiso 0.191(10) 1 calc GR . P B 2
C27A C 0.278(2) 0.3508(5) 0.5332(13) 0.118(6) Uani 0.56(2) 1 d D U P B 1
H27D H 0.2083 0.3501 0.5532 0.176 Uiso 0.56(2) 1 calc GR . P B 1
H27E H 0.2537 0.3504 0.4840 0.176 Uiso 0.56(2) 1 calc GR . P B 1
H27F H 0.3227 0.3716 0.5472 0.176 Uiso 0.56(2) 1 calc GR . P B 1
N2A N 0.3536(16) 0.3206(4) 0.5561(9) 0.075(3) Uani 0.56(2) 1 d D U P B 1
C1D C 0.4761(17) 0.3210(7) 0.5470(11) 0.097(5) Uani 0.56(2) 1 d D U P B 1
H1DA H 0.5229 0.3048 0.5781 0.146 Uiso 0.56(2) 1 calc GR . P B 1
H1DB H 0.5089 0.3439 0.5562 0.146 Uiso 0.56(2) 1 calc GR . P B 1
H1DC H 0.4781 0.3146 0.5007 0.146 Uiso 0.56(2) 1 calc GR . P B 1


_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
Ho2 O14 2.353(4) . ?
Ho2 O11 2.345(5) . ?
Ho2 O12 2.325(4) . ?
Ho2 O9 2.202(4) . ?
Ho2 O13 2.347(4) . ?
Ho2 O8 2.205(4) . ?
Ho2 O10 2.330(4) . ?
P3 O8 1.488(4) . ?
P3 N6 1.605(7) . ?
P3 N7 1.627(7) . ?
P3 N13 1.611(6) . ?
P4 O9 1.476(4) . ?
P4 N5B 1.577(16) . ?
P4 N4 1.617(10) . ?
P4 N5A 1.645(11) . ?
P4 N5 1.640(15) . ?
P4 N1AA 1.617(18) . ?
P4 N3BA 1.618(11) . ?
N6 C20 1.416(12) . ?
N6 C4AA 1.430(10) . ?
N7 C14 1.466(10) . ?
N7 C3AA 1.418(10) . ?
N13 C7AA 1.466(8) . ?
N13 C5AA 1.476(10) . ?
Ho1 O4 2.348(4) . ?
Ho1 O5 2.344(4) . ?
Ho1 O7 2.331(5) . ?
Ho1 O3 2.328(4) . ?
Ho1 O1 2.197(4) . ?
Ho1 O2 2.224(4) . ?
Ho1 O6 2.332(4) . ?
P1 O1 1.488(4) . ?
P1 N0AA 1.589(7) . ?
P1 N2B 1.612(15) . ?
P1 N3B 1.645(8) . ?
P1 N3A 1.601(17) . ?
P1 N2A 1.616(13) . ?
P2 O2 1.482(4) . ?
P2 N1 1.617(6) . ?
P2 N11 1.629(6) . ?
P2 N20 1.611(6) . ?
N1 C1 1.425(9) . ?
N1 C0AA 1.456(10) . ?
N11 C2AA 1.459(10) . ?
N11 C1AA 1.435(10) . ?
N20 C7 1.448(10) . ?
N20 C8 1.444(8) . ?
P5 O18 1.483(5) . ?
P5 N8 1.623(7) . ?
P5 N9 1.621(7) . ?
P5 N10 1.617(7) . ?
N8 C2 1.410(10) . ?
N8 C12 1.456(10) . ?
N9 C11 1.459(10) . ?
N9 C16 1.445(10) . ?
N10 C9 1.444(10) . ?
N10 C6AA 1.457(10) . ?
P9 O15 1.483(5) . ?
P9 N12 1.624(6) . ?
P9 N14 1.611(7) . ?
P9 N18 1.624(7) . ?
N12 C3 1.461(10) . ?
N12 C17 1.452(9) . ?
N14 C6 1.457(10) . ?
N14 C13 1.408(10) . ?
N18 C5 1.433(10) . ?
N18 C19 1.446(11) . ?
N0AA C10 1.450(10) . ?
N0AA C18 1.470(10) . ?
N2B C0 1.421(17) . ?
N2B C27B 1.477(17) . ?
N3B C4 1.386(10) . ?
N3B C23B 1.438(11) . ?
N5B C25B 1.432(17) . ?
N5B C29A 1.454(18) . ?
N4 C15 1.509(13) . ?
N4 C28A 1.428(12) . ?
C28B N5 1.450(17) . ?
C29B N5A 1.432(14) . ?
N5A C25A 1.525(14) . ?
N5 C1A 1.493(17) . ?
N1AA C9AA 1.47(5) . ?
N1AA C8AA 1.49(5) . ?
N3BA C1B 1.36(3) . ?
N3BA C2BA 1.45(2) . ?
C1C N3A 1.433(18) . ?
N3A C23A 1.447(18) . ?
C27A N2A 1.461(15) . ?
N2A C1D 1.443(15) . ?

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
O11 Ho2 O14 143.52(16) . . ?
O11 Ho2 O13 144.30(16) . . ?
O12 Ho2 O14 143.99(16) . . ?
O12 Ho2 O11 72.38(17) . . ?
O12 Ho2 O13 72.09(17) . . ?
O12 Ho2 O10 143.94(17) . . ?
O9 Ho2 O14 90.14(17) . . ?
O9 Ho2 O11 89.51(17) . . ?
O9 Ho2 O12 93.81(17) . . ?
O9 Ho2 O13 89.47(17) . . ?
O9 Ho2 O8 176.63(17) . . ?
O9 Ho2 O10 89.31(17) . . ?
O13 Ho2 O14 72.17(16) . . ?
O8 Ho2 O14 86.89(16) . . ?
O8 Ho2 O11 91.92(17) . . ?
O8 Ho2 O12 89.53(17) . . ?
O8 Ho2 O13 91.14(17) . . ?
O8 Ho2 O10 88.24(16) . . ?
O10 Ho2 O14 71.78(16) . . ?
O10 Ho2 O11 71.73(17) . . ?
O10 Ho2 O13 143.93(17) . . ?
O8 P3 N6 112.9(3) . . ?
O8 P3 N7 109.2(3) . . ?
O8 P3 N13 109.2(3) . . ?
N6 P3 N7 107.4(4) . . ?
N6 P3 N13 107.8(4) . . ?
N13 P3 N7 110.2(4) . . ?
O9 P4 N5B 118.5(11) . . ?
O9 P4 N4 112.3(5) . . ?
O9 P4 N5A 112.7(6) . . ?
O9 P4 N5 104.3(9) . . ?
O9 P4 N1AA 104.4(15) . . ?
O9 P4 N3BA 111.5(8) . . ?
N5B P4 N5 106.3(13) . . ?
N5B P4 N1AA 112(2) . . ?
N4 P4 N5A 100.5(6) . . ?
N4 P4 N3BA 113.8(7) . . ?
N1AA P4 N5 111.6(13) . . ?
N3BA P4 N5A 105.4(10) . . ?
P4 O9 Ho2 166.8(3) . . ?
P3 O8 Ho2 171.4(3) . . ?
C20 N6 P3 125.7(7) . . ?
C20 N6 C4AA 114.6(9) . . ?
C4AA N6 P3 117.9(7) . . ?
C14 N7 P3 123.7(7) . . ?
C3AA N7 P3 122.0(6) . . ?
C3AA N7 C14 114.3(8) . . ?
C7AA N13 P3 122.6(6) . . ?
C7AA N13 C5AA 116.2(6) . . ?
C5AA N13 P3 120.4(5) . . ?
O5 Ho1 O4 72.20(16) . . ?
O7 Ho1 O4 144.40(16) . . ?
O7 Ho1 O5 143.35(16) . . ?
O7 Ho1 O6 71.77(17) . . ?
O3 Ho1 O4 72.12(16) . . ?
O3 Ho1 O5 143.88(17) . . ?
O3 Ho1 O7 72.64(17) . . ?
O3 Ho1 O6 144.40(17) . . ?
O1 Ho1 O4 93.52(17) . . ?
O1 Ho1 O5 88.13(17) . . ?
O1 Ho1 O7 90.50(17) . . ?
O1 Ho1 O3 88.64(18) . . ?
O1 Ho1 O2 178.12(18) . . ?
O1 Ho1 O6 91.31(17) . . ?
O2 Ho1 O4 86.31(16) . . ?
O2 Ho1 O5 90.04(16) . . ?
O2 Ho1 O7 90.72(17) . . ?
O2 Ho1 O3 93.08(17) . . ?
O2 Ho1 O6 87.73(17) . . ?
O6 Ho1 O4 143.32(17) . . ?
O6 Ho1 O5 71.65(17) . . ?
O1 P1 N0AA 109.5(3) . . ?
O1 P1 N2B 115.6(9) . . ?
O1 P1 N3B 109.1(4) . . ?
O1 P1 N3A 113.8(12) . . ?
O1 P1 N2A 110.7(7) . . ?
N0AA P1 N2B 98.3(10) . . ?
N0AA P1 N3B 105.4(5) . . ?
N0AA P1 N3A 127.5(14) . . ?
N0AA P1 N2A 117.0(8) . . ?
N3A P1 N2B 89(2) . . ?
N2A P1 N3B 104.7(8) . . ?
O2 P2 N1 107.7(3) . . ?
O2 P2 N11 115.9(3) . . ?
O2 P2 N20 109.3(3) . . ?
N1 P2 N11 107.5(4) . . ?
N20 P2 N1 111.3(4) . . ?
N20 P2 N11 105.1(3) . . ?
P1 O1 Ho1 170.8(3) . . ?
P2 O2 Ho1 166.5(3) . . ?
C1 N1 P2 124.2(6) . . ?
C1 N1 C0AA 113.6(7) . . ?
C0AA N1 P2 121.3(6) . . ?
C2AA N11 P2 118.5(6) . . ?
C1AA N11 P2 120.9(6) . . ?
C1AA N11 C2AA 112.6(8) . . ?
C7 N20 P2 119.6(5) . . ?
C8 N20 P2 125.6(6) . . ?
C8 N20 C7 113.6(7) . . ?
O18 P5 N8 108.7(3) . . ?
O18 P5 N9 116.2(3) . . ?
O18 P5 N10 108.2(3) . . ?
N9 P5 N8 104.0(4) . . ?
N10 P5 N8 115.0(4) . . ?
N10 P5 N9 105.0(4) . . ?
C2 N8 P5 121.8(6) . . ?
C2 N8 C12 113.5(8) . . ?
C12 N8 P5 121.2(7) . . ?
C11 N9 P5 121.7(6) . . ?
C16 N9 P5 124.0(6) . . ?
C16 N9 C11 112.2(8) . . ?
C9 N10 P5 121.2(6) . . ?
C9 N10 C6AA 112.5(7) . . ?
C6AA N10 P5 121.4(7) . . ?
O15 P9 N12 107.7(3) . . ?
O15 P9 N14 117.4(4) . . ?
O15 P9 N18 108.4(4) . . ?
N12 P9 N18 114.7(4) . . ?
N14 P9 N12 105.1(4) . . ?
N14 P9 N18 103.9(4) . . ?
C3 N12 P9 119.8(6) . . ?
C17 N12 P9 121.6(6) . . ?
C17 N12 C3 111.6(7) . . ?
C6 N14 P9 122.3(6) . . ?
C13 N14 P9 123.0(7) . . ?
C13 N14 C6 111.3(8) . . ?
C5 N18 P9 121.5(6) . . ?
C5 N18 C19 112.3(8) . . ?
C19 N18 P9 120.7(7) . . ?
C10 N0AA P1 122.0(6) . . ?
C10 N0AA C18 116.9(8) . . ?
C18 N0AA P1 120.8(7) . . ?
C0 N2B P1 120.1(17) . . ?
C0 N2B C27B 117.7(18) . . ?
C27B N2B P1 122.1(17) . . ?
C4 N3B P1 123.9(8) . . ?
C4 N3B C23B 112.3(10) . . ?
C23B N3B P1 123.6(9) . . ?
C25B N5B P4 124.9(19) . . ?
C25B N5B C29A 120.1(17) . . ?
C29A N5B P4 115.0(18) . . ?
C15 N4 P4 114.9(10) . . ?
C28A N4 P4 126.4(10) . . ?
C28A N4 C15 115.7(11) . . ?
C29B N5A P4 125.8(11) . . ?
C29B N5A C25A 110.7(12) . . ?
C25A N5A P4 118.4(10) . . ?
C28B N5 P4 129.6(17) . . ?
C28B N5 C1A 112.2(15) . . ?
C1A N5 P4 117.9(18) . . ?
C9AA N1AA P4 121(3) . . ?
C9AA N1AA C8AA 124(2) . . ?
C8AA N1AA P4 113(3) . . ?
C1B N3BA P4 124.3(16) . . ?
C1B N3BA C2BA 108.9(13) . . ?
C2BA N3BA P4 123.8(14) . . ?
C1C N3A P1 125(3) . . ?
C1C N3A C23A 119(2) . . ?
C23A N3A P1 116(2) . . ?
C27A N2A P1 121.1(14) . . ?
C1D N2A P1 120.2(13) . . ?
C1D N2A C27A 118.3(16) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O9 P4 N5B C25B 134(3) . . . . ?
O9 P4 N5B C29A -47(3) . . . . ?
O9 P4 N4 C15 40.9(14) . . . . ?
O9 P4 N4 C28A -159.6(13) . . . . ?
O9 P4 N5A C29B -82.3(16) . . . . ?
O9 P4 N5A C25A 70.0(14) . . . . ?
O9 P4 N5 C28B 126(3) . . . . ?
O9 P4 N5 C1A -60(3) . . . . ?
O9 P4 N1AA C9AA -30(3) . . . . ?
O9 P4 N1AA C8AA 162.4(19) . . . . ?
O9 P4 N3BA C1B -18.0(16) . . . . ?
O9 P4 N3BA C2BA -176.2(14) . . . . ?
O8 P3 N6 C20 -113.6(9) . . . . ?
O8 P3 N6 C4AA 50.3(9) . . . . ?
O8 P3 N7 C14 -154.7(6) . . . . ?
O8 P3 N7 C3AA 26.6(7) . . . . ?
O8 P3 N13 C7AA -149.9(6) . . . . ?
O8 P3 N13 C5AA 41.2(8) . . . . ?
N6 P3 N7 C14 -31.9(8) . . . . ?
N6 P3 N7 C3AA 149.4(7) . . . . ?
N6 P3 N13 C7AA 87.0(8) . . . . ?
N6 P3 N13 C5AA -81.9(8) . . . . ?
N7 P3 N6 C20 126.0(9) . . . . ?
N7 P3 N6 C4AA -70.2(9) . . . . ?
N7 P3 N13 C7AA -30.0(8) . . . . ?
N7 P3 N13 C5AA 161.1(7) . . . . ?
N13 P3 N6 C20 7.2(10) . . . . ?
N13 P3 N6 C4AA 171.1(8) . . . . ?
N13 P3 N7 C14 85.3(7) . . . . ?
N13 P3 N7 C3AA -93.3(7) . . . . ?
O1 P1 N0AA C10 33.3(9) . . . . ?
O1 P1 N0AA C18 -152.9(8) . . . . ?
O1 P1 N2B C0 52(2) . . . . ?
O1 P1 N2B C27B -129.7(19) . . . . ?
O1 P1 N3B C4 37.7(12) . . . . ?
O1 P1 N3B C23B -137.3(10) . . . . ?
O1 P1 N3A C1C 20(5) . . . . ?
O1 P1 N3A C23A -165(3) . . . . ?
O1 P1 N2A C27A -119.3(14) . . . . ?
O1 P1 N2A C1D 53.3(15) . . . . ?
O2 P2 N1 C1 22.9(9) . . . . ?
O2 P2 N1 C0AA -168.9(8) . . . . ?
O2 P2 N11 C2AA 63.9(7) . . . . ?
O2 P2 N11 C1AA -82.5(7) . . . . ?
O2 P2 N20 C7 34.4(8) . . . . ?
O2 P2 N20 C8 -158.5(7) . . . . ?
N1 P2 O2 Ho1 -120.8(13) . . . . ?
N1 P2 N11 C2AA -175.6(6) . . . . ?
N1 P2 N11 C1AA 38.0(8) . . . . ?
N1 P2 N20 C7 -84.5(7) . . . . ?
N1 P2 N20 C8 82.6(8) . . . . ?
N11 P2 O2 Ho1 -0.4(14) . . . . ?
N11 P2 N1 C1 -102.7(8) . . . . ?
N11 P2 N1 C0AA 65.5(9) . . . . ?
N11 P2 N20 C7 159.4(7) . . . . ?
N11 P2 N20 C8 -33.5(8) . . . . ?
N20 P2 O2 Ho1 118.1(13) . . . . ?
N20 P2 N1 C1 142.7(8) . . . . ?
N20 P2 N1 C0AA -49.1(9) . . . . ?
N20 P2 N11 C2AA -56.9(7) . . . . ?
N20 P2 N11 C1AA 156.7(7) . . . . ?
O18 P5 N8 C2 21.2(9) . . . . ?
O18 P5 N8 C12 178.7(8) . . . . ?
O18 P5 N9 C11 -78.3(8) . . . . ?
O18 P5 N9 C16 84.1(8) . . . . ?
O18 P5 N10 C9 -30.8(8) . . . . ?
O18 P5 N10 C6AA 176.0(7) . . . . ?
N8 P5 N9 C11 162.4(7) . . . . ?
N8 P5 N9 C16 -35.3(8) . . . . ?
N8 P5 N10 C9 90.9(7) . . . . ?
N8 P5 N10 C6AA -62.3(8) . . . . ?
N9 P5 N8 C2 145.5(8) . . . . ?
N9 P5 N8 C12 -57.0(9) . . . . ?
N9 P5 N10 C9 -155.4(7) . . . . ?
N9 P5 N10 C6AA 51.3(8) . . . . ?
N10 P5 N8 C2 -100.2(8) . . . . ?
N10 P5 N8 C12 57.3(10) . . . . ?
N10 P5 N9 C11 41.2(8) . . . . ?
N10 P5 N9 C16 -156.4(7) . . . . ?
O15 P9 N12 C3 -30.2(7) . . . . ?
O15 P9 N12 C17 -178.5(7) . . . . ?
O15 P9 N14 C6 -80.5(8) . . . . ?
O15 P9 N14 C13 77.2(9) . . . . ?
O15 P9 N18 C5 28.4(8) . . . . ?
O15 P9 N18 C19 -179.8(8) . . . . ?
N12 P9 N14 C6 39.1(8) . . . . ?
N12 P9 N14 C13 -163.2(8) . . . . ?
N12 P9 N18 C5 -92.0(7) . . . . ?
N12 P9 N18 C19 59.9(9) . . . . ?
N14 P9 N12 C3 -156.0(6) . . . . ?
N14 P9 N12 C17 55.6(8) . . . . ?
N14 P9 N18 C5 153.9(7) . . . . ?
N14 P9 N18 C19 -54.3(9) . . . . ?
N18 P9 N12 C3 90.5(7) . . . . ?
N18 P9 N12 C17 -57.8(8) . . . . ?
N18 P9 N14 C6 159.9(7) . . . . ?
N18 P9 N14 C13 -42.4(9) . . . . ?
N0AA P1 N2B C0 -65(2) . . . . ?
N0AA P1 N2B C27B 114(2) . . . . ?
N0AA P1 N3B C4 155.2(10) . . . . ?
N0AA P1 N3B C23B -19.8(12) . . . . ?
N0AA P1 N3A C1C 163(4) . . . . ?
N0AA P1 N3A C23A -22(5) . . . . ?
N0AA P1 N2A C27A 114.4(14) . . . . ?
N0AA P1 N2A C1D -73.0(16) . . . . ?
N2B P1 N0AA C10 154.3(12) . . . . ?
N2B P1 N0AA C18 -31.9(12) . . . . ?
N2B P1 N3B C4 -96.4(15) . . . . ?
N2B P1 N3B C23B 88.6(16) . . . . ?
N2B P1 N3A C1C -97(5) . . . . ?
N2B P1 N3A C23A 77(4) . . . . ?
N2B P1 N2A C27A 132(5) . . . . ?
N2B P1 N2A C1D -55(4) . . . . ?
N3B P1 N0AA C10 -83.9(9) . . . . ?
N3B P1 N0AA C18 89.9(9) . . . . ?
N3B P1 N2B C0 -177.0(17) . . . . ?
N3B P1 N2B C27B 2(2) . . . . ?
N3B P1 N3A C1C 109(5) . . . . ?
N3B P1 N3A C23A -77(4) . . . . ?
N3B P1 N2A C27A -1.9(16) . . . . ?
N3B P1 N2A C1D 170.7(13) . . . . ?
N5B P4 O9 Ho2 -26.4(19) . . . . ?
N5B P4 N4 C15 157.8(18) . . . . ?
N5B P4 N4 C28A -42.7(18) . . . . ?
N5B P4 N5A C29B 167(5) . . . . ?
N5B P4 N5A C25A -41(4) . . . . ?
N5B P4 N5 C28B -108(3) . . . . ?
N5B P4 N5 C1A 66(3) . . . . ?
N5B P4 N1AA C9AA -159(2) . . . . ?
N5B P4 N1AA C8AA 33(3) . . . . ?
N5B P4 N3BA C1B -159.0(16) . . . . ?
N5B P4 N3BA C2BA 43(2) . . . . ?
N4 P4 O9 Ho2 64.1(15) . . . . ?
N4 P4 N5B C25B 24(3) . . . . ?
N4 P4 N5B C29A -157(3) . . . . ?
N4 P4 N5A C29B 158.0(15) . . . . ?
N4 P4 N5A C25A -49.7(14) . . . . ?
N4 P4 N5 C28B -122(5) . . . . ?
N4 P4 N5 C1A 51(2) . . . . ?
N4 P4 N1AA C9AA 106(3) . . . . ?
N4 P4 N1AA C8AA -62(3) . . . . ?
N4 P4 N3BA C1B 110.3(14) . . . . ?
N4 P4 N3BA C2BA -47.9(19) . . . . ?
N5A P4 O9 Ho2 -48.5(15) . . . . ?
N5A P4 N5B C25B -148(7) . . . . ?
N5A P4 N5B C29A 31(3) . . . . ?
N5A P4 N4 C15 160.9(13) . . . . ?
N5A P4 N4 C28A -39.5(16) . . . . ?
N5A P4 N5 C28B -101(3) . . . . ?
N5A P4 N5 C1A 72(3) . . . . ?
N5A P4 N1AA C9AA -145(2) . . . . ?
N5A P4 N1AA C8AA 47(2) . . . . ?
N5A P4 N3BA C1B -140.6(15) . . . . ?
N5A P4 N3BA C2BA 61.2(17) . . . . ?
N5 P4 O9 Ho2 91.5(16) . . . . ?
N5 P4 N5B C25B 17(4) . . . . ?
N5 P4 N5B C29A -164(3) . . . . ?
N5 P4 N4 C15 -37(2) . . . . ?
N5 P4 N4 C28A 123(3) . . . . ?
N5 P4 N5A C29B 148.1(16) . . . . ?
N5 P4 N5A C25A -59.6(18) . . . . ?
N5 P4 N1AA C9AA 82(3) . . . . ?
N5 P4 N1AA C8AA -85(3) . . . . ?
N5 P4 N3BA C1B 89.6(17) . . . . ?
N5 P4 N3BA C2BA -68.6(19) . . . . ?
N1AA P4 O9 Ho2 -151.3(19) . . . . ?
N1AA P4 N5B C25B -105(3) . . . . ?
N1AA P4 N5B C29A 74(3) . . . . ?
N1AA P4 N4 C15 -92(2) . . . . ?
N1AA P4 N4 C28A 67(3) . . . . ?
N1AA P4 N5A C29B 26.0(19) . . . . ?
N1AA P4 N5A C25A 178.3(17) . . . . ?
N1AA P4 N5 C28B 14(4) . . . . ?
N1AA P4 N5 C1A -173(3) . . . . ?
N1AA P4 N3BA C1B -85(8) . . . . ?
N1AA P4 N3BA C2BA 117(9) . . . . ?
N3BA P4 O9 Ho2 -166.8(14) . . . . ?
N3BA P4 N5B C25B -88(3) . . . . ?
N3BA P4 N5B C29A 91(3) . . . . ?
N3BA P4 N4 C15 -87.0(15) . . . . ?
N3BA P4 N4 C28A 72.6(18) . . . . ?
N3BA P4 N5A C29B 39.5(17) . . . . ?
N3BA P4 N5A C25A -168.2(13) . . . . ?
N3BA P4 N5 C28B 13(3) . . . . ?
N3BA P4 N5 C1A -174(3) . . . . ?
N3BA P4 N1AA C9AA 88(9) . . . . ?
N3BA P4 N1AA C8AA -80(8) . . . . ?
N3A P1 N0AA C10 -111(2) . . . . ?
N3A P1 N0AA C18 63(2) . . . . ?
N3A P1 N2B C0 168(2) . . . . ?
N3A P1 N2B C27B -14(2) . . . . ?
N3A P1 N3B C4 -67(3) . . . . ?
N3A P1 N3B C23B 118(3) . . . . ?
N3A P1 N2A C27A -9.6(18) . . . . ?
N3A P1 N2A C1D 163(2) . . . . ?
N2A P1 N0AA C10 160.2(10) . . . . ?
N2A P1 N0AA C18 -25.9(12) . . . . ?
N2A P1 N2B C0 131(5) . . . . ?
N2A P1 N2B C27B -50(4) . . . . ?
N2A P1 N3B C4 -80.7(13) . . . . ?
N2A P1 N3B C23B 104.2(13) . . . . ?
N2A P1 N3A C1C -85(5) . . . . ?
N2A P1 N3A C23A 89(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
