#------------------------------------------------------------------------------
#$Date: 2019-11-23 03:34:44 +0200 (Sat, 23 Nov 2019) $
#$Revision: 232014 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/68/4346850.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4346850
loop_
_publ_author_name
'Yadav, Munendra'
'Bhunia, Asamanjoy'
'Jana, Salil K.'
'Roesky, Peter W.'
_publ_section_title
;
 Manganese- and Lanthanide-Based 1D Chiral Coordination Polymers as an
 Enantioselective Catalyst for Sulfoxidation.
;
_journal_issue                   6
_journal_name_full               'Inorganic chemistry'
_journal_page_first              2701
_journal_page_last               2708
_journal_paper_doi               10.1021/acs.inorgchem.5b02234
_journal_volume                  55
_journal_year                    2016
_chemical_absolute_configuration rmad
_chemical_formula_moiety         'C62 H82 Cl2 Mn2 N12 O26 Pr2, (H2O)'
_chemical_formula_sum            'C62 H84 Cl2 Mn2 N12 O27 Pr2'
_chemical_formula_weight         1891.99
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_Hall           'C 2y'
_space_group_name_H-M_alt        'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2015-04-05
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_cell_angle_alpha                90
_cell_angle_beta                 114.88(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   32.726(7)
_cell_length_b                   10.721(2)
_cell_length_c                   25.497(5)
_cell_measurement_reflns_used    72916
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.21
_cell_measurement_theta_min      1.37
_cell_volume                     8116(3)
_computing_cell_refinement       'STOE X-AREA'
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      150.15
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'STOE IPDS 2'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0400
_diffrn_reflns_av_unetI/netI     0.0346
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            58171
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.772
_diffrn_reflns_theta_min         1.372
_exptl_absorpt_coefficient_mu    1.629
_exptl_absorpt_correction_T_max  0.8892
_exptl_absorpt_correction_T_min  0.7787
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   numerical
_exptl_crystal_colour            brownred
_exptl_crystal_density_diffrn    1.509
_exptl_crystal_description       prism
_exptl_crystal_F_000             3640
_exptl_crystal_size_max          0.174
_exptl_crystal_size_mid          0.161
_exptl_crystal_size_min          0.141
_refine_diff_density_max         1.870
_refine_diff_density_min         -2.517
_refine_diff_density_rms         0.188
_refine_ls_abs_structure_details
;
 Flack x determined using 7396 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.077(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.255
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     924
_refine_ls_number_reflns         17201
_refine_ls_number_restraints     59
_refine_ls_restrained_S_all      1.253
_refine_ls_R_factor_all          0.0778
_refine_ls_R_factor_gt           0.0755
_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)+(0.0500P)²+175.7091P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1896
_refine_ls_wR_factor_ref         0.1906
_reflns_Friedel_coverage         0.893
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.991
_reflns_number_gt                16536
_reflns_number_total             17201
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ic5b02234_si_002.cif
_cod_data_source_block           1
_cod_database_code               4346850
_shelxl_version_number           2013-2
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 O25B-C60B
 1.239 with sigma of 0.02
 C60B-N12B
 1.259 with sigma of 0.02
 N12B-C61B
 1.443 with sigma of 0.02
 N12B-C62B
 1.443 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C26: within 1.7A with sigma of 0.004 and sigma for terminal atoms of 0.008
: with sigma of 0.1 and sigma for terminal atoms of 0.2
: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C26) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(O7) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C48) \\sim Ueq, Uanis(C50) \\sim Ueq, Uanis(C49) \\sim Ueq: with sigma of
0.001 and sigma for terminal atoms of 0.002
Uanis(C48) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(N11) \\sim Ueq, Uanis(C58) \\sim Ueq, Uanis(N10) \\sim Ueq, Uanis(C56)
\\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
4. Others
 Fixed Sof: O14B(0.5) C46B(0.5) O21A(0.5) O22A(0.5) O25A(0.5) O26A(0.5)
 N9A(0.5) N12A(0.5) C51A(0.5) C52A(0.5) C53A(0.5) C60A(0.5) C61A(0.5) C62A(0.5)
 O21B(0.5) O25B(0.5) N12B(0.5) C52B(0.5) N9B(0.5) C60B(0.5) C61B(0.5) C62B(0.5)
 O27B(0.5) O27A(0.5) O26B(0.5) O22B(0.5) O14A(0.5) C0AA(0.5) C53B(0.5) C46A(0.5)
5.a Ternary CH refined with riding coordinates:
 C9(H9), C14(H14), C31(H31), C36(H36)
5.b Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B), C11(H11A,H11B), C12(H12A,H12B), C13(H13A,H13B), C32(H32A,
 H32B), C33(H33A,H33B), C34(H34A,H34B), C35(H35A,H35B)
5.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C7(H7), C8(H8), C15(H15), C18(H18), C5AA(H5AA), C21(H21),
 C25(H25), C28(H28), C29(H29), C30(H30), C37(H37), C39(H39), C40(H40), C42(H42)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
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
Pr1 Pr 1.01493(3) 1.02607(7) 0.82093(3) 0.02681(19) Uani 1 1 d . . . . .
Pr2 Pr 0.98996(3) 0.81187(9) 0.67284(3) 0.0305(2) Uani 1 1 d . . . . .
Mn1 Mn 1.16510(8) 0.6060(2) 1.07384(10) 0.0322(5) Uani 1 1 d . . . . .
Mn2 Mn 0.81825(9) 1.1793(2) 0.41952(10) 0.0340(6) Uani 1 1 d . . . . .
Cl1 Cl 1.1133(2) 0.4136(7) 1.0391(3) 0.0703(16) Uani 1 1 d . . . . .
Cl2 Cl 0.75671(16) 1.0304(5) 0.4207(2) 0.0487(10) Uani 1 1 d . . . . .
O1 O 1.0571(5) 0.7552(13) 1.2804(6) 0.043(3) Uani 1 1 d . . . . .
O2 O 1.0498(4) 0.8838(11) 1.2094(6) 0.037(3) Uani 1 1 d . . . . .
O3 O 1.1320(4) 0.6856(12) 1.1093(5) 0.038(3) Uani 1 1 d . . . . .
O4 O 1.1360(4) 0.6941(14) 1.0039(5) 0.043(3) Uani 1 1 d . . . . .
O5 O 1.0472(4) 0.6779(12) 0.7468(4) 0.038(3) Uani 1 1 d . . . . .
O6 O 1.0373(3) 0.8261(11) 0.8018(4) 0.030(2) Uani 1 1 d . . . . .
O7 O 0.9567(6) 1.1503(18) 0.7489(8) 0.068(4) Uani 1 1 d . U . . .
O8 O 0.9682(4) 1.0100(14) 0.6954(6) 0.047(3) Uani 1 1 d . . . . .
O9 O 0.8614(4) 1.1337(11) 0.4935(5) 0.039(3) Uani 1 1 d . . . . .
O10 O 0.8417(5) 1.0780(13) 0.3789(6) 0.053(4) Uani 1 1 d . . . . .
O11 O 0.9437(4) 0.9377(14) 0.2930(6) 0.045(3) Uani 1 1 d . . . . .
O12 O 0.9346(4) 1.0759(12) 0.2226(6) 0.039(3) Uani 1 1 d . . . . .
O13 O 0.8680(7) 1.332(2) 0.4129(9) 0.084(5) Uiso 1 1 d . . . . .
O14B O 0.9244(17) 1.443(5) 0.423(2) 0.114(15) Uiso 0.5 1 d . . P A 2
O16 O 1.2167(5) 0.7662(13) 1.1183(7) 0.056(4) Uani 1 1 d . . . . .
O17 O 1.2592(7) 0.923(2) 1.1278(10) 0.104(8) Uani 1 1 d . . . . .
O18 O 1.2454(8) 0.790(2) 1.0574(11) 0.107(8) Uani 1 1 d . . . . .
O19 O 0.9145(5) 0.8218(18) 0.5944(7) 0.069(5) Uani 1 1 d . . . . .
O20 O 0.9732(5) 0.5972(15) 0.6414(6) 0.055(4) Uani 1 1 d . . . . .
O23 O 1.0335(5) 1.2468(15) 0.8530(7) 0.058(4) Uani 1 1 d . . . . .
O24 O 1.0875(6) 1.0083(13) 0.9010(7) 0.074(6) Uani 1 1 d . . . . .
N1 N 1.2030(4) 0.5116(12) 1.1459(5) 0.028(3) Uani 1 1 d . . . . .
N2 N 1.2077(4) 0.5311(18) 1.0458(6) 0.036(3) Uani 1 1 d . . . . .
N3 N 0.7931(4) 1.3153(14) 0.4530(5) 0.025(2) Uani 1 1 d . . . . .
N4 N 0.7745(4) 1.2533(11) 0.3456(5) 0.028(3) Uani 1 1 d . . . . .
N5 N 0.8839(8) 1.3958(18) 0.4336(9) 0.064(5) Uani 1 1 d . . . . .
N6 N 1.2405(5) 0.8310(19) 1.1015(6) 0.047(4) Uani 1 1 d . . . . .
N7 N 0.8514(5) 0.7388(14) 0.5318(7) 0.041(4) Uani 1 1 d . . . . .
N10 N 1.0045(9) 1.432(3) 0.8612(11) 0.082(7) Uani 1 1 d . U . . .
N11 N 1.1495(5) 1.1055(16) 0.9705(7) 0.040(3) Uani 1 1 d . U . . .
C1 C 1.0661(5) 0.7922(17) 1.2395(7) 0.033(4) Uani 1 1 d . . . . .
C2 C 1.1005(5) 0.7177(16) 1.2275(7) 0.032(3) Uani 1 1 d . . . . .
C3 C 1.1289(7) 0.6365(17) 1.2680(8) 0.042(4) Uani 1 1 d . . . . .
H3 H 1.1265 0.6232 1.3034 0.051 Uiso 1 1 calc R . . . .
C4 C 1.1614(6) 0.5736(16) 1.2561(7) 0.037(4) Uani 1 1 d . . . . .
H4 H 1.1822 0.5201 1.2845 0.044 Uiso 1 1 calc R . . . .
C5 C 1.1638(6) 0.5887(17) 1.2016(7) 0.036(4) Uani 1 1 d . . . . .
C6 C 1.1334(5) 0.6664(17) 1.1607(6) 0.033(3) Uani 1 1 d . . . . .
C7 C 1.1024(6) 0.7315(16) 1.1751(7) 0.033(3) Uani 1 1 d . . . . .
H7 H 1.0820 0.7874 1.1476 0.040 Uiso 1 1 calc R . . . .
C8 C 1.1981(5) 0.517(2) 1.1938(6) 0.037(4) Uani 1 1 d . . . . .
H8 H 1.2185 0.4713 1.2260 0.045 Uiso 1 1 calc R . . . .
C9 C 1.2359(5) 0.4277(16) 1.1386(7) 0.034(4) Uani 1 1 d . . . . .
H9 H 1.2203 0.3474 1.1219 0.040 Uiso 1 1 calc R . . . .
C10 C 1.2774(6) 0.398(2) 1.1942(7) 0.043(5) Uani 1 1 d . . . . .
H10A H 1.2682 0.3565 1.2222 0.052 Uiso 1 1 calc R . . . .
H10B H 1.2934 0.4760 1.2120 0.052 Uiso 1 1 calc R . . . .
C11 C 1.3089(6) 0.311(2) 1.1799(8) 0.055(5) Uani 1 1 d . . . . .
H11A H 1.3364 0.2940 1.2154 0.066 Uiso 1 1 calc R . . . .
H11B H 1.2935 0.2312 1.1646 0.066 Uiso 1 1 calc R . . . .
C12 C 1.3219(6) 0.3738(19) 1.1347(8) 0.042(4) Uani 1 1 d . . . . .
H12A H 1.3388 0.4516 1.1509 0.050 Uiso 1 1 calc R . . . .
H12B H 1.3419 0.3173 1.1254 0.050 Uiso 1 1 calc R . . . .
C13 C 1.2804(5) 0.4037(19) 1.0796(7) 0.035(4) Uani 1 1 d . . . . .
H13A H 1.2895 0.4454 1.0515 0.042 Uiso 1 1 calc R . . . .
H13B H 1.2644 0.3257 1.0618 0.042 Uiso 1 1 calc R . . . .
C14 C 1.2495(5) 0.4887(15) 1.0941(6) 0.029(3) Uani 1 1 d . . . . .
H14 H 1.2673 0.5651 1.1126 0.035 Uiso 1 1 calc R . . . .
C15 C 1.1995(5) 0.5116(15) 0.9930(6) 0.026(3) Uani 1 1 d . . . . .
H15 H 1.2202 0.4627 0.9846 0.031 Uiso 1 1 calc R . . . .
C16 C 1.1603(5) 0.5604(14) 0.9455(7) 0.027(3) Uani 1 1 d . . . . .
C17 C 1.1309(5) 0.6466(16) 0.9516(7) 0.029(3) Uani 1 1 d . . . . .
C18 C 1.0964(5) 0.7037(14) 0.9021(6) 0.025(3) Uani 1 1 d . . . . .
H18 H 1.0781 0.7686 0.9060 0.030 Uiso 1 1 calc R . . . .
C19 C 1.0906(5) 0.6611(14) 0.8486(6) 0.023(3) Uani 1 1 d . . . . .
C5AA C 1.1178(6) 0.5697(15) 0.8412(7) 0.031(3) Uani 1 1 d . . . . .
H5AA H 1.1121 0.5397 0.8037 0.037 Uiso 1 1 calc R . . . .
C21 C 1.1530(5) 0.523(2) 0.8892(6) 0.038(4) Uani 1 1 d . . . . .
H21 H 1.1730 0.4651 0.8843 0.045 Uiso 1 1 calc R . . . .
C22 C 1.0561(5) 0.7207(16) 0.7957(7) 0.030(3) Uani 1 1 d . . . . .
C23 C 0.9486(6) 1.1036(15) 0.7004(7) 0.036(4) Uani 1 1 d . . . . .
C24 C 0.9124(6) 1.1689(18) 0.6491(8) 0.037(4) Uani 1 1 d . . . . .
C25 C 0.9031(6) 1.1288(16) 0.5936(8) 0.035(4) Uani 1 1 d . . . . .
H25 H 0.9220 1.0663 0.5891 0.042 Uiso 1 1 calc R . . . .
C26 C 0.8683(5) 1.1738(16) 0.5445(7) 0.027(3) Uani 1 1 d . U . . .
C27 C 0.8420(5) 1.2740(14) 0.5536(7) 0.030(3) Uani 1 1 d . . . . .
C28 C 0.8520(5) 1.3153(18) 0.6097(7) 0.036(3) Uani 1 1 d . . . . .
H28 H 0.8348 1.3810 0.6153 0.044 Uiso 1 1 calc R . . . .
C29 C 0.8865(6) 1.2622(18) 0.6572(8) 0.041(4) Uani 1 1 d . . . . .
H29 H 0.8924 1.2898 0.6951 0.049 Uiso 1 1 calc R . . . .
C30 C 0.8058(5) 1.3382(13) 0.5071(6) 0.025(3) Uani 1 1 d . . . . .
H30 H 0.7902 1.4018 0.5173 0.029 Uiso 1 1 calc R . . . .
C31 C 0.7597(5) 1.3958(14) 0.4084(6) 0.024(3) Uani 1 1 d . . . . .
H31 H 0.7760 1.4652 0.3992 0.029 Uiso 1 1 calc R . . . .
C32 C 0.7253(6) 1.4506(18) 0.4252(7) 0.034(4) Uani 1 1 d . . . . .
H32A H 0.7399 1.5064 0.4589 0.041 Uiso 1 1 calc R . . . .
H32B H 0.7095 1.3835 0.4360 0.041 Uiso 1 1 calc R . . . .
C33 C 0.6918(5) 1.524(2) 0.3741(6) 0.040(4) Uani 1 1 d . . . . .
H33A H 0.6682 1.5581 0.3848 0.048 Uiso 1 1 calc R . . . .
H33B H 0.7076 1.5956 0.3664 0.048 Uiso 1 1 calc R . . . .
C34 C 0.6695(6) 1.4499(19) 0.3196(7) 0.042(4) Uani 1 1 d . . . . .
H34A H 0.6495 1.5046 0.2880 0.050 Uiso 1 1 calc R . . . .
H34B H 0.6509 1.3830 0.3253 0.050 Uiso 1 1 calc R . . . .
C35 C 0.7049(6) 1.3931(19) 0.3036(7) 0.040(4) Uani 1 1 d . . . . .
H35A H 0.7221 1.4601 0.2951 0.048 Uiso 1 1 calc R . . . .
H35B H 0.6903 1.3412 0.2684 0.048 Uiso 1 1 calc R . . . .
C36 C 0.7371(4) 1.3123(15) 0.3538(6) 0.028(3) Uani 1 1 d . . . . .
H36 H 0.7192 1.2459 0.3621 0.033 Uiso 1 1 calc R . . . .
C37 C 0.7791(6) 1.2565(16) 0.2987(7) 0.034(3) Uani 1 1 d . . . . .
H37 H 0.7573 1.3005 0.2669 0.041 Uiso 1 1 calc R . . . .
C38 C 0.8165(6) 1.196(2) 0.2909(7) 0.044(4) Uani 1 1 d . . . . .
C39 C 0.8227(6) 1.226(2) 0.2418(8) 0.052(5) Uani 1 1 d . . . . .
H39 H 0.8018 1.2800 0.2139 0.062 Uiso 1 1 calc R . . . .
C40 C 0.8584(6) 1.180(2) 0.2320(7) 0.051(5) Uani 1 1 d . . . . .
H40 H 0.8639 1.2076 0.2003 0.062 Uiso 1 1 calc R . . . .
C41 C 0.8866(6) 1.0884(17) 0.2714(8) 0.038(4) Uani 1 1 d . . . . .
C42 C 0.8794(6) 1.0573(16) 0.3180(7) 0.038(4) Uani 1 1 d . . . . .
H42 H 0.8982 0.9960 0.3437 0.046 Uiso 1 1 calc R . . . .
C43 C 0.8451(6) 1.1117(18) 0.3305(8) 0.042(4) Uani 1 1 d . . . . .
C44 C 0.9244(5) 1.035(2) 0.2608(7) 0.038(4) Uani 1 1 d . . . . .
C45 C 0.8798(6) 0.831(2) 0.5502(8) 0.047(5) Uani 1 1 d . . . . .
C46B C 0.8069(11) 0.729(3) 0.4826(14) 0.026(6) Uiso 0.5 1 d . . P B 2
C47 C 0.8585(11) 0.629(3) 0.5674(16) 0.090(10) Uani 1 1 d . . . . .
C54 C 1.0330(7) 1.3428(16) 0.8784(9) 0.047(4) Uani 1 1 d . . . . .
C55 C 0.964(2) 1.456(7) 0.811(3) 0.20(3) Uiso 1 1 d . . . . .
C56 C 1.0067(10) 1.533(4) 0.9025(13) 0.090(8) Uani 1 1 d . U . . .
C57 C 1.1213(8) 1.018(3) 0.9501(10) 0.058(5) Uani 1 1 d . . . . .
C58 C 1.1477(9) 1.223(3) 0.9360(11) 0.064(6) Uani 1 1 d . U . . .
C59 C 1.1865(13) 1.112(4) 1.0262(17) 0.104(11) Uiso 1 1 d . . . . .
O21A O 0.9833(8) 0.947(2) 0.5866(10) 0.035(5) Uiso 0.5 1 d . . P C 1
O22A O 1.0178(14) 0.746(4) 0.6004(18) 0.083(11) Uiso 0.5 1 d . . P C 2
O25A O 0.9904(10) 1.037(4) 0.9007(13) 0.063(7) Uiso 0.5 1 d . . P D 1
O26A O 1.0182(9) 0.917(3) 0.9134(11) 0.044(6) Uiso 0.5 1 d . . P D 2
N9A N 1.0056(16) 1.064(4) 0.532(2) 0.079(13) Uiso 0.5 1 d . . P C 1
N12A N 0.9801(17) 1.140(5) 0.971(2) 0.085(14) Uiso 0.5 1 d . . P D 1
C51A C 1.0092(11) 0.971(3) 0.5727(15) 0.037(7) Uiso 0.5 1 d . . P C 1
C52A C 0.954(2) 1.071(7) 0.484(3) 0.09(2) Uiso 0.5 1 d . . P C 1
C53A C 1.041(2) 1.124(7) 0.522(3) 0.083(18) Uiso 0.5 1 d . . P C 1
C60A C 1.0056(14) 1.134(4) 0.9439(18) 0.053(10) Uiso 0.5 1 d . . P D 1
C61A C 0.998(2) 1.239(6) 0.981(2) 0.083(17) Uiso 0.5 1 d . . P D 1
C62A C 0.9384(18) 1.107(5) 0.963(2) 0.070(13) Uiso 0.5 1 d . . P D 1
O21B O 1.0475(11) 0.740(3) 0.6353(14) 0.055(7) Uiso 0.5 1 d . . P C 1
O25B O 0.9571(9) 1.117(3) 0.8534(13) 0.057(7) Uiso 0.5 1 d D U P D 1
N12B N 0.8809(13) 1.192(5) 0.820(2) 0.101(16) Uiso 0.5 1 d D . P D 1
C52B C 1.158(2) 0.631(7) 0.684(3) 0.095(19) Uiso 0.5 1 d . . P C 1
N9B N 1.125(2) 0.706(6) 0.651(3) 0.100(16) Uiso 0.5 1 d . . P C 1
C60B C 0.9160(10) 1.131(4) 0.8259(17) 0.051(10) Uiso 0.5 1 d D U P D 1
C61B C 0.8350(15) 1.213(7) 0.781(3) 0.089(19) Uiso 0.5 1 d D U P D 1
C62B C 0.8334(17) 1.196(11) 0.807(5) 0.14(4) Uiso 0.5 1 d D . P D 1
O27B O 0.9601(9) 0.774(3) 0.9918(12) 0.050(7) Uiso 0.5 1 d . . P E 1
O27A O 1.2454(19) 0.838(6) 0.683(2) 0.138(19) Uiso 0.5 1 d . . P F 2
O26B O 0.9974(11) 0.823(3) 0.9756(13) 0.063(8) Uiso 0.5 1 d . . P G 2
O22B O 1.020(3) 0.616(10) 0.518(5) 0.25(5) Uiso 0.5 1 d . . P H 2
N8 N 0.9979(13) 0.401(4) 0.6318(16) 0.127(12) Uiso 1 1 d . . . . .
C48 C 0.989(3) 0.499(10) 0.658(4) 0.25(3) Uani 1 1 d . U . . .
C50 C 1.023(2) 0.288(8) 0.649(3) 0.21(3) Uani 1 1 d . U . . .
C49 C 1.024(3) 0.402(9) 0.705(4) 0.25(3) Uani 1 1 d . U . . .
O15B O 0.874(2) 1.486(7) 0.454(3) 0.33(3) Uiso 1 1 d . . . . .
O14A O 0.926(3) 1.404(8) 0.481(4) 0.18(3) Uiso 0.5 1 d . . P A 1
C0AA C 1.087(3) 0.699(8) 0.662(3) 0.11(2) Uiso 0.5 1 d . . P C 1
C53B C 1.095(3) 0.751(9) 0.573(4) 0.13(3) Uiso 0.5 1 d . . P C 1
C46A C 0.8157(14) 0.753(4) 0.4698(18) 0.042(9) Uiso 0.5 1 d . . P B 1
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'
Mn Mn 0.3368 0.7283 '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'
Pr Pr -0.2180 2.8214 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O2 Pr1 O23 138.7(5) 2_757 .
O2 Pr1 O25A 75.8(8) 2_757 .
O2 Pr1 O26A 72.9(7) 2_757 .
O2 Pr1 O25B 71.5(8) 2_757 .
O6 Pr1 O2 71.0(4) . 2_757
O6 Pr1 O7 123.6(5) . .
O6 Pr1 O12 77.0(4) . 2_756
O6 Pr1 O23 150.3(5) . .
O6 Pr1 O24 79.9(5) . .
O6 Pr1 O25A 116.3(9) . .
O6 Pr1 O26A 83.1(7) . .
O6 Pr1 O25B 138.1(8) . .
O7 Pr1 O2 78.6(5) . 2_757
O7 Pr1 O23 74.4(6) . .
O7 Pr1 O25A 100.0(9) . .
O7 Pr1 O26A 131.1(7) . .
O7 Pr1 O25B 65.2(8) . .
O12 Pr1 O2 131.3(4) 2_756 2_757
O12 Pr1 O7 90.1(5) 2_756 .
O12 Pr1 O23 79.7(5) 2_756 .
O12 Pr1 O25A 152.7(9) 2_756 .
O12 Pr1 O26A 138.2(7) 2_756 .
O12 Pr1 O25B 144.0(8) 2_756 .
O23 Pr1 O26A 102.7(7) . .
O23 Pr1 O25B 69.0(8) . .
O24 Pr1 O2 129.2(5) . 2_757
O24 Pr1 O7 150.7(6) . .
O24 Pr1 O12 77.6(6) . 2_756
O24 Pr1 O23 77.2(5) . .
O24 Pr1 O25A 81.5(9) . .
O24 Pr1 O26A 62.8(7) . .
O24 Pr1 O25B 110.9(8) . .
O25A Pr1 O23 78.7(10) . .
O25A Pr1 O25B 34.8(10) . .
O1 Pr2 O5 85.0(5) 2_757 .
O1 Pr2 O19 77.1(5) 2_757 .
O1 Pr2 O20 79.6(5) 2_757 .
O1 Pr2 O21A 137.0(6) 2_757 .
O1 Pr2 O22A 144.7(11) 2_757 .
O1 Pr2 O21B 147.1(8) 2_757 .
O5 Pr2 O21A 138.0(6) . .
O5 Pr2 O22A 90.3(10) . .
O5 Pr2 O21B 70.9(8) . .
O8 Pr2 O1 77.6(4) . 2_757
O8 Pr2 O5 122.6(4) . .
O8 Pr2 O19 81.7(6) . .
O8 Pr2 O20 151.2(5) . .
O8 Pr2 O21A 77.2(6) . .
O8 Pr2 O22A 132.2(11) . .
O8 Pr2 O21B 134.2(8) . .
O11 Pr2 O1 129.8(5) 2_756 2_757
O11 Pr2 O5 76.7(5) 2_756 .
O11 Pr2 O8 74.1(5) 2_756 .
O11 Pr2 O19 136.5(5) 2_756 .
O11 Pr2 O20 134.6(5) 2_756 .
O11 Pr2 O21A 74.3(6) 2_756 .
O11 Pr2 O22A 82.5(11) 2_756 .
O11 Pr2 O21B 66.9(8) 2_756 .
O19 Pr2 O5 145.9(5) . .
O19 Pr2 O21A 65.3(7) . .
O19 Pr2 O22A 88.0(11) . .
O19 Pr2 O21B 110.9(9) . .
O20 Pr2 O5 72.3(5) . .
O20 Pr2 O19 76.1(6) . .
O20 Pr2 O21A 109.0(7) . .
O20 Pr2 O22A 65.7(11) . .
O20 Pr2 O21B 72.1(8) . .
O21A Pr2 O21B 70.0(9) . .
O3 Mn1 Cl1 95.7(5) . .
O3 Mn1 O4 93.6(5) . .
O3 Mn1 O16 83.0(6) . .
O3 Mn1 N1 92.7(5) . .
O3 Mn1 N2 171.9(6) . .
O4 Mn1 Cl1 94.5(5) . .
O4 Mn1 O16 93.7(6) . .
O4 Mn1 N1 172.6(5) . .
O4 Mn1 N2 90.8(6) . .
O16 Mn1 Cl1 171.7(4) . .
N1 Mn1 Cl1 88.6(4) . .
N1 Mn1 O16 83.3(5) . .
N2 Mn1 Cl1 90.7(6) . .
N2 Mn1 O16 89.9(6) . .
N2 Mn1 N1 82.4(5) . .
O9 Mn2 Cl2 95.1(4) . .
O9 Mn2 O13 90.1(6) . .
O9 Mn2 N3 91.8(5) . .
O9 Mn2 N4 171.5(6) . .
O10 Mn2 Cl2 98.7(5) . .
O10 Mn2 O9 95.4(5) . .
O10 Mn2 O13 84.7(7) . .
O10 Mn2 N3 168.9(5) . .
O10 Mn2 N4 90.3(5) . .
O13 Mn2 Cl2 173.5(5) . .
N3 Mn2 Cl2 89.0(4) . .
N3 Mn2 O13 86.9(7) . .
N4 Mn2 Cl2 90.2(4) . .
N4 Mn2 O13 84.2(6) . .
N4 Mn2 N3 81.6(5) . .
C1 O1 Pr2 139.2(12) . 2_757
C1 O2 Pr1 142.1(10) . 2_757
C6 O3 Mn1 128.7(10) . .
C17 O4 Mn1 122.7(11) . .
C22 O5 Pr2 109.5(10) . .
C22 O6 Pr1 171.2(10) . .
C23 O7 Pr1 107.6(13) . .
C23 O8 Pr2 167.3(13) . .
C26 O9 Mn2 131.2(10) . .
C43 O10 Mn2 124.6(11) . .
C44 O11 Pr2 143.3(11) . 2_756
C44 O12 Pr1 138.8(12) . 2_756
N5 O13 Mn2 138(2) . .
N6 O16 Mn1 132.1(13) . .
C45 O19 Pr2 170.6(16) . .
C48 O20 Pr2 137(5) . .
C54 O23 Pr1 156.8(15) . .
C57 O24 Pr1 164.7(18) . .
C8 N1 Mn1 124.3(11) . .
C8 N1 C9 122.4(13) . .
C9 N1 Mn1 113.3(9) . .
C14 N2 Mn1 111.8(9) . .
C15 N2 Mn1 125.5(11) . .
C15 N2 C14 122.5(13) . .
C30 N3 Mn2 125.7(10) . .
C30 N3 C31 121.0(13) . .
C31 N3 Mn2 113.2(9) . .
C36 N4 Mn2 110.4(9) . .
C37 N4 Mn2 125.6(11) . .
C37 N4 C36 123.9(13) . .
O13 N5 O14B 119(3) . .
O13 N5 O15B 132(5) . .
O13 N5 O14A 133(4) . .
O15B N5 O14B 103(4) . .
O15B N5 O14A 86(5) . .
O16 N6 O18 116(2) . .
O17 N6 O16 121(2) . .
O17 N6 O18 123(2) . .
C45 N7 C46B 131(2) . .
C45 N7 C47 119(2) . .
C45 N7 C46A 115(2) . .
C47 N7 C46B 108(2) . .
C47 N7 C46A 125(3) . .
C54 N10 C55 135(4) . .
C54 N10 C56 119(2) . .
C55 N10 C56 105(4) . .
C57 N11 C58 122.0(19) . .
C57 N11 C59 128(2) . .
C59 N11 C58 110(2) . .
O1 C1 C2 117.0(16) . .
O2 C1 O1 125.3(16) . .
O2 C1 C2 117.7(14) . .
C3 C2 C1 120.6(14) . .
C7 C2 C1 118.9(15) . .
C7 C2 C3 120.4(14) . .
C2 C3 H3 120.6 . .
C2 C3 C4 118.7(15) . .
C4 C3 H3 120.6 . .
C3 C4 H4 119.6 . .
C3 C4 C5 120.9(15) . .
C5 C4 H4 119.6 . .
C4 C5 C8 116.0(15) . .
C6 C5 C4 119.1(14) . .
C6 C5 C8 125.0(15) . .
O3 C6 C5 124.3(14) . .
O3 C6 C7 117.4(14) . .
C5 C6 C7 118.3(14) . .
C2 C7 C6 122.5(15) . .
C2 C7 H7 118.7 . .
C6 C7 H7 118.7 . .
N1 C8 C5 124.6(15) . .
N1 C8 H8 117.7 . .
C5 C8 H8 117.7 . .
N1 C9 H9 108.0 . .
N1 C9 C10 114.9(13) . .
N1 C9 C14 106.8(12) . .
C10 C9 H9 108.0 . .
C14 C9 H9 108.0 . .
C14 C9 C10 110.8(14) . .
C9 C10 H10A 109.9 . .
C9 C10 H10B 109.9 . .
C9 C10 C11 109.1(14) . .
H10A C10 H10B 108.3 . .
C11 C10 H10A 109.9 . .
C11 C10 H10B 109.9 . .
C10 C11 H11A 109.7 . .
C10 C11 H11B 109.7 . .
H11A C11 H11B 108.2 . .
C12 C11 C10 109.9(17) . .
C12 C11 H11A 109.7 . .
C12 C11 H11B 109.7 . .
C11 C12 H12A 109.4 . .
C11 C12 H12B 109.4 . .
H12A C12 H12B 108.0 . .
C13 C12 C11 111.2(15) . .
C13 C12 H12A 109.4 . .
C13 C12 H12B 109.4 . .
C12 C13 H13A 109.8 . .
C12 C13 H13B 109.8 . .
H13A C13 H13B 108.3 . .
C14 C13 C12 109.3(14) . .
C14 C13 H13A 109.8 . .
C14 C13 H13B 109.8 . .
N2 C14 C9 107.0(12) . .
N2 C14 C13 117.5(13) . .
N2 C14 H14 107.0 . .
C9 C14 H14 107.0 . .
C13 C14 C9 110.8(13) . .
C13 C14 H14 107.0 . .
N2 C15 H15 118.5 . .
N2 C15 C16 123.0(14) . .
C16 C15 H15 118.5 . .
C17 C16 C15 124.1(14) . .
C17 C16 C21 118.2(14) . .
C21 C16 C15 117.6(14) . .
O4 C17 C16 123.3(14) . .
O4 C17 C18 115.4(14) . .
C16 C17 C18 120.8(14) . .
C17 C18 H18 121.2 . .
C19 C18 C17 117.6(13) . .
C19 C18 H18 121.2 . .
C18 C19 C5AA 122.7(14) . .
C18 C19 C22 119.4(13) . .
C5AA C19 C22 117.7(14) . .
C19 C5AA H5AA 120.7 . .
C21 C5AA C19 118.7(15) . .
C21 C5AA H5AA 120.7 . .
C16 C21 H21 119.2 . .
C5AA C21 C16 121.7(16) . .
C5AA C21 H21 119.2 . .
O5 C22 O6 120.5(14) . .
O5 C22 C19 121.3(14) . .
O6 C22 C19 118.1(13) . .
O7 C23 C24 115.5(17) . .
O8 C23 O7 121.7(17) . .
O8 C23 C24 122.8(17) . .
C25 C24 C23 119.6(17) . .
C29 C24 C23 120.8(17) . .
C29 C24 C25 119.4(16) . .
C24 C25 H25 117.9 . .
C26 C25 C24 124.1(16) . .
C26 C25 H25 117.9 . .
O9 C26 C25 121.5(15) . .
O9 C26 C27 122.7(14) . .
C25 C26 C27 115.7(15) . .
C28 C27 C26 119.7(15) . .
C28 C27 C30 116.5(14) . .
C30 C27 C26 123.7(15) . .
C27 C28 H28 119.4 . .
C29 C28 C27 121.3(18) . .
C29 C28 H28 119.4 . .
C24 C29 C28 119.6(18) . .
C24 C29 H29 120.2 . .
C28 C29 H29 120.2 . .
N3 C30 C27 124.8(14) . .
N3 C30 H30 117.6 . .
C27 C30 H30 117.6 . .
N3 C31 H31 108.6 . .
N3 C31 C32 114.4(12) . .
N3 C31 C36 105.8(12) . .
C32 C31 H31 108.6 . .
C32 C31 C36 110.7(12) . .
C36 C31 H31 108.6 . .
C31 C32 H32A 110.0 . .
C31 C32 H32B 110.0 . .
C31 C32 C33 108.6(13) . .
H32A C32 H32B 108.3 . .
C33 C32 H32A 110.0 . .
C33 C32 H32B 110.0 . .
C32 C33 H33A 108.7 . .
C32 C33 H33B 108.7 . .
H33A C33 H33B 107.6 . .
C34 C33 C32 114.4(16) . .
C34 C33 H33A 108.7 . .
C34 C33 H33B 108.7 . .
C33 C34 H34A 109.7 . .
C33 C34 H34B 109.7 . .
C33 C34 C35 109.6(14) . .
H34A C34 H34B 108.2 . .
C35 C34 H34A 109.7 . .
C35 C34 H34B 109.7 . .
C34 C35 H35A 109.7 . .
C34 C35 H35B 109.7 . .
C34 C35 C36 109.6(14) . .
H35A C35 H35B 108.2 . .
C36 C35 H35A 109.7 . .
C36 C35 H35B 109.7 . .
N4 C36 C31 105.4(11) . .
N4 C36 C35 116.4(12) . .
N4 C36 H36 108.7 . .
C31 C36 H36 108.7 . .
C35 C36 C31 108.8(13) . .
C35 C36 H36 108.7 . .
N4 C37 H37 118.3 . .
N4 C37 C38 123.3(15) . .
C38 C37 H37 118.3 . .
C39 C38 C37 117.6(16) . .
C43 C38 C37 122.5(15) . .
C43 C38 C39 119.9(17) . .
C38 C39 H39 118.9 . .
C40 C39 C38 122(2) . .
C40 C39 H39 118.9 . .
C39 C40 H40 121.2 . .
C39 C40 C41 117.6(18) . .
C41 C40 H40 121.2 . .
C40 C41 C44 118.4(17) . .
C42 C41 C40 119.3(15) . .
C42 C41 C44 122.2(17) . .
C41 C42 H42 118.4 . .
C41 C42 C43 123.1(17) . .
C43 C42 H42 118.4 . .
O10 C43 C38 123.8(15) . .
O10 C43 C42 118.7(16) . .
C38 C43 C42 117.5(16) . .
O11 C44 C41 114.2(16) . .
O12 C44 O11 123.6(15) . .
O12 C44 C41 122.1(18) . .
O19 C45 N7 121(2) . .
O23 C54 N10 128(2) . .
N11 C57 O24 130(2) . .
C51A O21A Pr2 129(2) . .
C60A O25A Pr1 122(3) . .
N9A N9A C52A 59(4) 2_756 .
N9A N9A C52A 65(4) 2_756 2_756
N9A N9A C53A 53(4) 2_756 2_756
C51A N9A N9A 135(2) . 2_756
C51A N9A C52A 109(4) . .
C51A N9A C52A 114(5) . 2_756
C51A N9A C53A 129(5) . .
C51A N9A C53A 129(5) . 2_756
C52A N9A C52A 123(4) 2_756 .
C52A N9A C53A 22(3) . 2_756
C52A N9A C53A 111(5) 2_756 2_756
C53A N9A N9A 70(4) . 2_756
C53A N9A C52A 24(4) . 2_756
C53A N9A C52A 121(5) . .
C53A N9A C53A 102(5) . 2_756
N12A N12A C61A 46(3) 2_757 2_757
C60A N12A N12A 92(5) . 2_757
C60A N12A C61A 105(5) . 2_757
C60A N12A C62A 139(5) . .
C61A N12A N12A 69(4) . 2_757
C61A N12A C60A 78(5) . .
C61A N12A C61A 36(5) . 2_757
C61A N12A C62A 130(6) . .
C62A N12A N12A 123(6) . 2_757
C62A N12A C61A 114(5) . 2_757
O21A C51A N9A 126(4) . .
N9A C52A N9A 57(4) 2_756 .
C53A C52A N9A 70(10) 2_756 2_756
C53A C52A N9A 86(10) 2_756 .
N9A C53A N9A 56(4) . 2_756
C52A C53A N9A 72(10) 2_756 2_756
C52A C53A N9A 86(10) 2_756 .
N12A C60A O25A 111(4) . .
N12A C61A N12A 65(5) . 2_757
C61A C61A N12A 50(4) 2_757 2_757
C61A C61A N12A 94(5) 2_757 .
C0AA O21B Pr2 130(4) . .
C60B O25B Pr1 130(3) . .
C60B N12B C61B 142(6) . .
C60B N12B C62B 151(7) . .
C61B N12B C62B 28(5) . .
C52B N9B C0AA 113(6) . .
C52B N9B C53B 139(6) . .
C0AA N9B C53B 97(5) . .
O25B C60B N12B 147(5) . .
C48 N8 C50 137(6) . .
C48 N8 C49 64(5) . .
C50 N8 C49 73(4) . .
O20 C48 N8 133(8) . .
O21B C0AA N9B 132(7) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pr1 O2 2.456(12) 2_757
Pr1 O6 2.380(11) .
Pr1 O7 2.415(18) .
Pr1 O12 2.405(11) 2_756
Pr1 O23 2.494(16) .
Pr1 O24 2.400(13) .
Pr1 O25A 2.48(3) .
Pr1 O26A 2.59(3) .
Pr1 O25B 2.56(3) .
Pr2 O1 2.391(11) 2_757
Pr2 O5 2.480(11) .
Pr2 O8 2.387(15) .
Pr2 O11 2.387(13) 2_756
Pr2 O19 2.441(14) .
Pr2 O20 2.422(15) .
Pr2 O21A 2.56(2) .
Pr2 O22A 2.48(4) .
Pr2 O21B 2.56(3) .
Mn1 Cl1 2.578(7) .
Mn1 O3 1.884(11) .
Mn1 O4 1.884(13) .
Mn1 O16 2.339(15) .
Mn1 N1 2.005(12) .
Mn1 N2 1.983(13) .
Mn2 Cl2 2.580(6) .
Mn2 O9 1.884(12) .
Mn2 O10 1.872(13) .
Mn2 O13 2.36(2) .
Mn2 N3 2.031(13) .
Mn2 N4 1.990(12) .
O1 Pr2 2.391(11) 2_757
O1 C1 1.26(2) .
O2 Pr1 2.456(12) 2_757
O2 C1 1.22(2) .
O3 C6 1.307(18) .
O4 C17 1.370(19) .
O5 C22 1.243(19) .
O6 C22 1.328(19) .
O7 C23 1.25(2) .
O8 C23 1.23(2) .
O9 C26 1.30(2) .
O10 C43 1.34(2) .
O11 Pr2 2.387(13) 2_756
O11 C44 1.32(2) .
O12 Pr1 2.404(11) 2_756
O12 C44 1.24(2) .
O13 N5 0.89(2) .
O14B N5 1.54(6) .
O16 N6 1.25(2) .
O17 N6 1.20(3) .
O18 N6 1.28(3) .
O19 C45 1.22(2) .
O20 C48 1.17(10) .
O23 C54 1.22(2) .
O24 C57 1.28(3) .
N1 C8 1.299(18) .
N1 C9 1.475(18) .
N2 C14 1.48(2) .
N2 C15 1.276(19) .
N3 C30 1.284(18) .
N3 C31 1.480(18) .
N4 C36 1.468(17) .
N4 C37 1.27(2) .
N5 O15B 1.21(8) .
N5 O14A 1.40(8) .
N7 C45 1.30(3) .
N7 C46B 1.47(3) .
N7 C47 1.45(3) .
N7 C46A 1.53(4) .
N10 C54 1.27(3) .
N10 C55 1.43(7) .
N10 C56 1.49(4) .
N11 C57 1.26(3) .
N11 C58 1.52(3) .
N11 C59 1.43(4) .
C1 C2 1.51(2) .
C2 C3 1.37(2) .
C2 C7 1.37(2) .
C3 H3 0.9500 .
C3 C4 1.40(2) .
C4 H4 0.9500 .
C4 C5 1.43(2) .
C5 C6 1.38(2) .
C5 C8 1.44(2) .
C6 C7 1.40(2) .
C7 H7 0.9500 .
C8 H8 0.9500 .
C9 H9 1.0000 .
C9 C10 1.53(2) .
C9 C14 1.53(2) .
C10 H10A 0.9900 .
C10 H10B 0.9900 .
C10 C11 1.54(2) .
C11 H11A 0.9900 .
C11 H11B 0.9900 .
C11 C12 1.54(3) .
C12 H12A 0.9900 .
C12 H12B 0.9900 .
C12 C13 1.52(2) .
C13 H13A 0.9900 .
C13 H13B 0.9900 .
C13 C14 1.52(2) .
C14 H14 1.0000 .
C15 H15 0.9500 .
C15 C16 1.44(2) .
C16 C17 1.39(2) .
C16 C21 1.41(2) .
C17 C18 1.43(2) .
C18 H18 0.9500 .
C18 C19 1.37(2) .
C19 C5AA 1.39(2) .
C19 C22 1.49(2) .
C5AA H5AA 0.9500 .
C5AA C21 1.37(2) .
C21 H21 0.9500 .
C23 C24 1.52(2) .
C24 C25 1.39(3) .
C24 C29 1.38(3) .
C25 H25 0.9500 .
C25 C26 1.38(2) .
C26 C27 1.45(2) .
C27 C28 1.40(2) .
C27 C30 1.45(2) .
C28 H28 0.9500 .
C28 C29 1.38(2) .
C29 H29 0.9500 .
C30 H30 0.9500 .
C31 H31 1.0000 .
C31 C32 1.48(2) .
C31 C36 1.555(19) .
C32 H32A 0.9900 .
C32 H32B 0.9900 .
C32 C33 1.52(2) .
C33 H33A 0.9900 .
C33 H33B 0.9900 .
C33 C34 1.50(2) .
C34 H34A 0.9900 .
C34 H34B 0.9900 .
C34 C35 1.51(2) .
C35 H35A 0.9900 .
C35 H35B 0.9900 .
C35 C36 1.54(2) .
C36 H36 1.0000 .
C37 H37 0.9500 .
C37 C38 1.47(2) .
C38 C39 1.39(3) .
C38 C43 1.38(2) .
C39 H39 0.9500 .
C39 C40 1.38(2) .
C40 H40 0.9500 .
C40 C41 1.43(3) .
C41 C42 1.35(3) .
C41 C44 1.49(2) .
C42 H42 0.9500 .
C42 C43 1.41(2) .
O21A C51A 1.08(4) .
O25A C60A 1.44(5) .
N9A N9A 1.49(9) 2_756
N9A C51A 1.41(6) .
N9A C52A 1.61(9) .
N9A C52A 1.53(9) 2_756
N9A C53A 1.69(8) 2_756
N9A C53A 1.44(8) .
N12A N12A 1.51(10) 2_757
N12A C60A 1.29(6) .
N12A C61A 1.56(7) 2_757
N12A C61A 1.19(8) .
N12A C62A 1.34(7) .
C52A N9A 1.53(8) 2_756
C52A C53A 0.62(9) 2_756
C53A N9A 1.69(9) 2_756
C53A C52A 0.62(9) 2_756
C61A N12A 1.56(7) 2_757
C61A C61A 0.92(11) 2_757
O21B C0AA 1.26(8) .
O25B C60B 1.24(2) .
N12B C60B 1.27(3) .
N12B C61B 1.43(3) .
N12B C62B 1.45(3) .
C52B N9B 1.31(8) .
N9B C0AA 1.40(9) .
N9B C53B 1.87(11) .
O26B O26B 1.19(6) 2_757
O22B O22B 1.24(19) 2_756
N8 C48 1.34(10) .
N8 C50 1.43(8) .
N8 C49 1.69(9) .
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_4
Pr1 O2 C1 O1 -20(3) 2_757 .
Pr1 O2 C1 C2 160.8(13) 2_757 .
Pr1 O7 C23 O8 1(2) . .
Pr1 O7 C23 C24 179.8(12) . .
Pr1 O12 C44 O11 2(3) 2_756 .
Pr1 O12 C44 C41 -173.8(12) 2_756 .
Pr1 O23 C54 N10 -87(5) . .
Pr1 O24 C57 N11 -78(7) . .
Pr1 O25A C60A N12A 163(3) . .
Pr1 O25B C60B N12B -154(8) . .
Pr2 O1 C1 O2 1(3) 2_757 .
Pr2 O1 C1 C2 -180.0(12) 2_757 .
Pr2 O5 C22 O6 -3(2) . .
Pr2 O5 C22 C19 -178.1(12) . .
Pr2 O8 C23 O7 130(5) . .
Pr2 O8 C23 C24 -49(6) . .
Pr2 O11 C44 O12 21(3) 2_756 .
Pr2 O11 C44 C41 -162.6(13) 2_756 .
Pr2 O20 C48 N8 -134(8) . .
Pr2 O21A C51A N9A -168(3) . .
Pr2 O21B C0AA N9B -150(6) . .
Mn1 O3 C6 C5 7(3) . .
Mn1 O3 C6 C7 -174.9(13) . .
Mn1 O4 C17 C16 -28(2) . .
Mn1 O4 C17 C18 160.3(11) . .
Mn1 O16 N6 O17 167.6(16) . .
Mn1 O16 N6 O18 -16(3) . .
Mn1 N1 C8 C5 2(3) . .
Mn1 N1 C9 C10 155.0(13) . .
Mn1 N1 C9 C14 31.6(16) . .
Mn1 N2 C14 C9 41.0(17) . .
Mn1 N2 C14 C13 166.3(13) . .
Mn1 N2 C15 C16 10(3) . .
Mn2 O9 C26 C25 -178.4(12) . .
Mn2 O9 C26 C27 -3(2) . .
Mn2 O10 C43 C38 -29(3) . .
Mn2 O10 C43 C42 152.2(14) . .
Mn2 O13 N5 O14B 159(3) . .
Mn2 O13 N5 O15B -53(7) . .
Mn2 O13 N5 O14A 82(7) . .
Mn2 N3 C30 C27 3(2) . .
Mn2 N3 C31 C32 151.2(11) . .
Mn2 N3 C31 C36 29.0(13) . .
Mn2 N4 C36 C31 49.1(13) . .
Mn2 N4 C36 C35 169.7(12) . .
Mn2 N4 C37 C38 5(3) . .
Cl1 Mn1 O3 C6 82.4(15) . .
Cl1 Mn1 O4 C17 -56.0(13) . .
Cl2 Mn2 O9 C26 -85.5(15) . .
Cl2 Mn2 O10 C43 124.6(16) . .
O1 C1 C2 C3 -17(2) . .
O1 C1 C2 C7 162.2(17) . .
O2 C1 C2 C3 162.1(17) . .
O2 C1 C2 C7 -19(2) . .
O3 Mn1 O4 C17 -152.1(13) . .
O3 C6 C7 C2 179.2(17) . .
O4 Mn1 O3 C6 177.3(15) . .
O4 C17 C18 C19 178.5(14) . .
O7 C23 C24 C25 176.0(17) . .
O7 C23 C24 C29 -9(3) . .
O8 C23 C24 C25 -5(3) . .
O8 C23 C24 C29 170.2(17) . .
O9 Mn2 O10 C43 -139.4(16) . .
O9 C26 C27 C28 -178.1(16) . .
O9 C26 C27 C30 0(3) . .
O10 Mn2 O9 C26 175.3(15) . .
O13 Mn2 O9 C26 90.6(16) . .
O13 Mn2 O10 C43 -49.8(17) . .
O16 Mn1 O3 C6 -89.4(15) . .
O16 Mn1 O4 C17 124.8(13) . .
N1 Mn1 O3 C6 -6.5(16) . .
N1 C9 C10 C11 -179.2(17) . .
N1 C9 C14 N2 -45.8(18) . .
N1 C9 C14 C13 -175.1(13) . .
N2 Mn1 O4 C17 34.8(14) . .
N2 C15 C16 C17 9(3) . .
N2 C15 C16 C21 -174.6(18) . .
N3 Mn2 O9 C26 3.7(15) . .
N3 Mn2 O10 C43 -9(4) . .
N3 C31 C32 C33 -176.6(14) . .
N3 C31 C36 N4 -49.3(14) . .
N3 C31 C36 C35 -174.8(12) . .
N4 Mn2 O10 C43 34.4(17) . .
N4 C37 C38 C39 -167.8(19) . .
N4 C37 C38 C43 12(3) . .
C1 C2 C3 C4 -177.2(17) . .
C1 C2 C7 C6 179.7(16) . .
C2 C3 C4 C5 -3(3) . .
C3 C2 C7 C6 -1(3) . .
C3 C4 C5 C6 0(3) . .
C3 C4 C5 C8 -178.8(18) . .
C4 C5 C6 O3 -178.9(17) . .
C4 C5 C6 C7 3(3) . .
C4 C5 C8 N1 174.4(18) . .
C5 C6 C7 C2 -2(3) . .
C6 C5 C8 N1 -4(3) . .
C7 C2 C3 C4 4(3) . .
C8 N1 C9 C10 -28(2) . .
C8 N1 C9 C14 -151.8(16) . .
C8 C5 C6 O3 0(3) . .
C8 C5 C6 C7 -178.9(18) . .
C9 N1 C8 C5 -174.0(17) . .
C9 C10 C11 C12 57(2) . .
C10 C9 C14 N2 -171.6(15) . .
C10 C9 C14 C13 59.1(19) . .
C10 C11 C12 C13 -59(2) . .
C11 C12 C13 C14 58(2) . .
C12 C13 C14 N2 178.5(16) . .
C12 C13 C14 C9 -58.1(19) . .
C14 N2 C15 C16 -175.4(16) . .
C14 C9 C10 C11 -58(2) . .
C15 N2 C14 C9 -133.9(18) . .
C15 N2 C14 C13 -9(3) . .
C15 C16 C17 O4 0(3) . .
C15 C16 C17 C18 171.2(15) . .
C15 C16 C21 C5AA -176.9(17) . .
C16 C17 C18 C19 6(2) . .
C17 C16 C21 C5AA -1(3) . .
C17 C18 C19 C5AA -2(2) . .
C17 C18 C19 C22 -178.0(14) . .
C18 C19 C5AA C21 -3(3) . .
C18 C19 C22 O5 -173.5(16) . .
C18 C19 C22 O6 11(2) . .
C19 C5AA C21 C16 4(3) . .
C5AA C19 C22 O5 11(2) . .
C5AA C19 C22 O6 -164.8(15) . .
C21 C16 C17 O4 -176.4(17) . .
C21 C16 C17 C18 -5(2) . .
C22 C19 C5AA C21 172.8(17) . .
C23 C24 C25 C26 173.7(16) . .
C23 C24 C29 C28 -176.2(16) . .
C24 C25 C26 O9 179.2(16) . .
C24 C25 C26 C27 3(2) . .
C25 C24 C29 C28 -1(3) . .
C25 C26 C27 C28 -2(2) . .
C25 C26 C27 C30 176.2(15) . .
C26 C27 C28 C29 0(3) . .
C26 C27 C30 N3 -1(3) . .
C27 C28 C29 C24 2(3) . .
C28 C27 C30 N3 177.6(15) . .
C29 C24 C25 C26 -2(3) . .
C30 N3 C31 C32 -33(2) . .
C30 N3 C31 C36 -154.9(14) . .
C30 C27 C28 C29 -178.7(16) . .
C31 N3 C30 C27 -172.3(14) . .
C31 C32 C33 C34 56(2) . .
C32 C31 C36 N4 -173.8(13) . .
C32 C31 C36 C35 60.7(17) . .
C32 C33 C34 C35 -56(2) . .
C33 C34 C35 C36 57(2) . .
C34 C35 C36 N4 -178.2(14) . .
C34 C35 C36 C31 -59.5(18) . .
C36 N4 C37 C38 -179.3(17) . .
C36 C31 C32 C33 -57.2(19) . .
C37 N4 C36 C31 -127.0(16) . .
C37 N4 C36 C35 -6(2) . .
C37 C38 C39 C40 176(2) . .
C37 C38 C43 O10 0(3) . .
C37 C38 C43 C42 178.9(18) . .
C38 C39 C40 C41 6(3) . .
C39 C38 C43 O10 180(2) . .
C39 C38 C43 C42 -2(3) . .
C39 C40 C41 C42 -4(3) . .
C39 C40 C41 C44 178.5(18) . .
C40 C41 C42 C43 -1(3) . .
C40 C41 C44 O11 -169.0(17) . .
C40 C41 C44 O12 7(3) . .
C41 C42 C43 O10 -177.6(18) . .
C41 C42 C43 C38 4(3) . .
C42 C41 C44 O11 14(2) . .
C42 C41 C44 O12 -170.0(17) . .
C43 C38 C39 C40 -3(3) . .
C44 C41 C42 C43 176.5(18) . .
C46B N7 C45 O19 176(3) . .
C47 N7 C45 O19 7(3) . .
C55 N10 C54 O23 1(6) . .
C56 N10 C54 O23 172(2) . .
C58 N11 C57 O24 -1(4) . .
C59 N11 C57 O24 179(3) . .
N9A N9A C51A O21A -97(8) 2_756 .
N9A N9A C52A C53A -69(11) 2_756 2_756
N9A N9A C53A C52A -72(11) 2_756 2_756
N12A N12A C60A O25A 131(3) 2_757 .
N12A N12A C61A C61A -41(8) 2_757 2_757
C51A N9A C52A N9A -132(3) . 2_756
C51A N9A C52A C53A 159(11) . 2_756
C51A N9A C53A N9A 132(5) . 2_756
C51A N9A C53A C52A 61(13) . 2_756
C52A N9A C51A O21A -32(6) . .
C52A N9A C51A O21A -175(5) 2_756 .
C52A N9A C52A N9A 7(8) 2_756 2_756
C52A N9A C52A C53A -62(14) 2_756 2_756
C52A N9A C53A N9A -31(6) . 2_756
C52A N9A C53A N9A 72(11) 2_756 2_756
C52A N9A C53A C52A -103(11) . 2_756
C53A N9A C51A O21A 163(5) . .
C53A N9A C51A O21A -23(8) 2_756 .
C53A N9A C52A N9A 69(11) 2_756 2_756
C53A N9A C52A N9A 35(7) . 2_756
C53A N9A C52A C53A -34(14) . 2_756
C53A N9A C53A N9A -43(5) 2_756 2_756
C53A N9A C53A C52A -115(13) 2_756 2_756
C60A N12A C61A N12A -97(4) . 2_757
C60A N12A C61A C61A -138(9) . 2_757
C61A N12A C60A O25A -160(5) . .
C61A N12A C60A O25A 175(4) 2_757 .
C61A N12A C61A N12A 41(8) 2_757 2_757
C62A N12A C60A O25A -21(9) . .
C62A N12A C61A N12A 117(8) . 2_757
C62A N12A C61A C61A 76(11) . 2_757
C52B N9B C0AA O21B -168(8) . .
C61B N12B C60B O25B 167(8) . .
C62B N12B C60B O25B -142(13) . .
C50 N8 C48 O20 168(7) . .
C49 N8 C48 O20 165(12) . .
C53B N9B C0AA O21B -16(10) . .
C46A N7 C45 O19 -167(3) . .
